From 59fdb8024740986a9029f0df8e3ed3a40899b447 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Tue, 10 Mar 2026 07:05:54 +0100 Subject: [PATCH 1/3] Scripts for adding SG15 --- README.md | 51 +++++++++++++++++-- scripts/add_sg15.jl | 116 ++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 164 insertions(+), 3 deletions(-) create mode 100644 scripts/add_sg15.jl diff --git a/README.md b/README.md index a669790..3390e4a 100644 --- a/README.md +++ b/README.md @@ -32,6 +32,11 @@ The list of available pseudo families with links to further resources and the appropriate references: ### [PseudoDojo](http://www.pseudo-dojo.org) (prefixed dojo) + +Norm-conserving pseudopotentials for multiple functionals and accuracy levels. +Some potentials are available for relativistic calculations. +Ecut recommendations are taken from the pseudo-dojo protocol. + ``` M.J. van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze, G.-M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, @@ -49,12 +54,52 @@ julia --project=scripts scripts/add_pseudodojo.jl pseudos **Collection-specific metadata.** Contains the following element-specific metadata: * `cutoffs_normal`, `cutoffs_high`, `cutoffs_low`: Respective recommended cutoffs by PseudoDojo * `rcut`: Recommended radial cutoff when integrating numeric pseudopotentials (in Bohrs). - Right now just `5.99` for each element (equal the ABINIT hard-coded value, - with respect to which PseudoDojo is developed and tested). - This may be refined in future versions of the library. + Equal to `5.99` for each element (the ABINIT hard-coded value, with respect + to which PseudoDojo is developed and tested). This may be refined in future + versions of the library. + +### [SG15 ONCV potentials](http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm) (prefixed sg15) + +Systematically obtained norm-conserving pseudopotentials for PBE. +Some potentials are available for relativistic calculations. + +``` +M. Schlipf, F. Gygi, +Optimization algorithm for the generation of ONCV pseudopotentials, +Computer Physics Communications, +Volume 196, +2015, +https://doi.org/10.1016/j.cpc.2015.05.011. +``` + +``` +P. Scherpelz, M. Govoni, I. Hamada, G. Galli, +Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids, +Journal of Chemical Theory and Computation, +Volume 12, +2016, +https://doi.org/10.1021/acs.jctc.6b00114 +``` + +**Script.** The sg15 pseudopotentials have been added by running the script +```sh +julia --project=scripts scripts/add_sg15.jl pseudos +``` +The script downloads the latest tarball (sg15_oncv_upf_2020-02-06.tar.gz) and splits +the files into the versions 1.0, 1.1 and 1.2 of the family. + +**Collection-specific metadata.** Contains the following element-specific metadata: +* `sg15_filename`: Original filename of this pseudopotential file in the SG15 tarball. +* `rcut`: Recommended radial cutoff when integrating numeric pseudopotentials (in Bohrs). + Equal to `10` for each element (the QuantumESPRESSO hard-coded value, with + respect to which SG15 potentials have been developed and tested). This may + be refined in future versions of the library. + ### [CP2K GTH-type potentials](https://github.com/cp2k/cp2k-data/tree/master/potentials/Goedecker) (prefixed cp2k) +Analytic norm-conserving pseudopotentials. + ``` C. Hartwigsen, S. Goedecker, J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, diff --git a/scripts/add_sg15.jl b/scripts/add_sg15.jl new file mode 100644 index 0000000..2a537eb --- /dev/null +++ b/scripts/add_sg15.jl @@ -0,0 +1,116 @@ +using Downloads +using Tar +using TOML +using JSON3 +using Dates +include("common.jl") + +function get_extract_tarball(url) + # Download and extract tarball file in current working directory + withenv("JULIA_SSL_NO_VERIFY_HOSTS" => "*.quantum-simulation.org") do + bn = basename(url) + Downloads.download(url, bn) + run(`tar -xzf $bn`) + rm(bn) + end +end + +function copy_element_to_collection(sourcefile, outputfolder) + base = basename(sourcefile) + element = first(split(base, "_")) + + elementmeta = Dict{String,Any}( + "sg15_filename" => base, + "supersampling" => 2.0, + "Ecut" => -1, # = unknown + "rcut" => 10.0, # Bohrs + ) + # rcut values: We use what QuantumEspresso is doing, because the SG15 potentials + # have been developed and verified using QE, where 10 is hard-coded + + # Construct filenames and dump files + toml = joinpath(outputfolder, element * ".toml") + upf = joinpath(outputfolder, element * ".upf") + + open(io -> TOML.print(io, elementmeta), toml, "w") + cp(sourcefile, upf) +end + + +function download_pseudodojo(meta::AbstractDict, pseudopath) + sg_suffix = meta["sg_suffix"] + check_valid_meta(meta, sg_suffix) + + sg15_url = "http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz" + mktempdir() do d + @info "Downloading files for $sg_suffix" + cd(d) do + get_extract_tarball(sg15_url) + end + outputfolder = joinpath(pseudopath, artifact_name(meta)) + @assert !isdir(outputfolder) # Maybe we should add some update mechanism later + + @info "Extracting data to $outputfolder" + mkdir(outputfolder) + + add_with_suffix = function (suffix, elements_done) + elements_done + for fn in readdir(d; join=true) + if endswith(fn, suffix * ".upf") + base = basename(fn) + element = first(split(base, "_")) + if element in elements_done + continue + end + + copy_element_to_collection(fn, outputfolder) + push!(elements_done, element) + end + end + elements_done + end + + elements_done = add_with_suffix(sg_suffix, String[]) + if meta["version"] == "1.1" + # 1.1. only modifies some files, so fall back to 1.0 files + # for those which did not not get modified + elements_done = add_with_suffix(replace(sg_suffix, "1.1" => "1.0"), elements_done) + end + @assert !isempty(elements_done) + @info "Found these elements." elements_done + + open(joinpath(outputfolder, "meta.toml"), "w") do io + d = copy(meta) + d["extracted_on"] = string(Dates.now()) + TOML.print(io, d) + end + end # Tempdir +end + +function make_sg15_meta(version, relativistic) + rstring = Dict("sr" => "", "fr" => "_FR")[relativistic] + sg_suffix = "ONCV_PBE$(rstring)-$(version)" + + Dict( + "collection" => "sg15", + "type" => "nc", + "relativistic" => relativistic, + "functional" => "pbe", + "version" => version, + "program" => "oncvpsp2", + "extra" => ["canonical"], + "extension" => "upf", + "sg_suffix" => sg_suffix, + ) +end + +function main(pseudopath) + mkpath(pseudopath) + + for v in ("1.0", "1.1", "1.2") + download_pseudodojo(make_sg15_meta(v, "sr"), pseudopath) + end + download_pseudodojo(make_sg15_meta("1.1", "fr"), pseudopath) +end + +(abspath(PROGRAM_FILE) == @__FILE__) && main(ARGS[1]) From 0cf7d8d46eaf5bac489c8b90c3f0b4508e719547 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Tue, 10 Mar 2026 08:37:48 +0100 Subject: [PATCH 2/3] Add potentials --- .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Al.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Al.upf | 1580 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.upf | 1578 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/As.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/As.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Au.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Au.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/B.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/B.upf | 1576 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Br.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Br.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/C.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/C.upf | 1576 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.upf | 2241 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.upf | 1578 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Co.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Co.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.upf | 2247 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/F.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/F.upf | 1576 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/H.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/H.upf | 943 ++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/He.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/He.upf | 920 ++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/I.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/I.upf | 2246 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/In.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/In.upf | 2232 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/K.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/K.upf | 2241 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/La.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/La.upf | 2918 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.upf | 1577 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/N.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/N.upf | 1576 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Na.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Na.upf | 1577 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/O.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/O.upf | 1576 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Os.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Os.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/P.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/P.upf | 1578 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.upf | 2920 +++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.upf | 2244 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Re.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Re.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/S.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/S.upf | 1578 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.upf | 2246 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Se.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Se.upf | 2243 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Si.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Si.upf | 1578 +++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.upf | 2246 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.upf | 2244 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Te.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Te.upf | 2246 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.upf | 2920 +++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/V.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/V.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/W.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/W.upf | 2919 ++++++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.upf | 2246 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Y.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Y.upf | 2245 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.upf | 2242 +++++++++++++ .../sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.toml | 4 + .../sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.upf | 2245 +++++++++++++ .../meta.toml | 10 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Al.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Al.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/As.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/As.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Au.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Au.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/B.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/B.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Be.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Be.upf | 1226 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Br.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Br.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/C.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/C.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.upf | 1557 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Co.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Co.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/F.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/F.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/H.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/H.upf | 900 +++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/He.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/He.upf | 900 +++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/I.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/I.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/In.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/In.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/K.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/K.upf | 1557 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/La.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/La.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Li.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Li.upf | 1226 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/N.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/N.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Na.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Na.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/O.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/O.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Os.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Os.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/P.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/P.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Re.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Re.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/S.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/S.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Se.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Se.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Si.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Si.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Te.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Te.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/V.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/V.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/W.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/W.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Y.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Y.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.toml | 4 + .../sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.upf | 1561 +++++++++ .../meta.toml | 10 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Al.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Al.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/As.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/As.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Au.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Au.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/B.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/B.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Be.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Be.upf | 1226 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Br.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Br.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/C.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/C.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.upf | 1557 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Co.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Co.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/F.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/F.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/H.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/H.upf | 900 +++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/He.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/He.upf | 900 +++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/I.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/I.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/In.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/In.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ir.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ir.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/K.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/K.upf | 1557 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/La.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/La.upf | 1893 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Li.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Li.upf | 1226 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/N.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/N.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Na.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Na.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/O.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/O.upf | 1227 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Os.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Os.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/P.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/P.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Re.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Re.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/S.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/S.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Se.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Se.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Si.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Si.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Te.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Te.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/V.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/V.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/W.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/W.upf | 1894 +++++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Y.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Y.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.upf | 1558 +++++++++ .../sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.toml | 4 + .../sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.upf | 1561 +++++++++ .../meta.toml | 10 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Al.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Al.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/As.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/As.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Au.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Au.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/B.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/B.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Be.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Be.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.upf | 1897 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Br.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Br.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/C.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/C.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Co.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Co.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.upf | 1565 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/F.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/F.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/H.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/H.upf | 902 +++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/He.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/He.upf | 902 +++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/I.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/I.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/In.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/In.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/K.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/K.upf | 1559 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/La.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/La.upf | 1895 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Li.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Li.upf | 1228 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.upf | 1230 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/N.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/N.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Na.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Na.upf | 1230 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/O.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/O.upf | 1229 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Os.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Os.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/P.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/P.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.upf | 1897 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Re.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Re.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/S.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/S.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Se.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Se.upf | 1561 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Si.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Si.upf | 1231 +++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.upf | 1562 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Te.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Te.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.upf | 1897 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/V.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/V.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/W.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/W.upf | 1896 +++++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.upf | 1564 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Y.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Y.upf | 1563 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.upf | 1560 +++++++++ .../sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.toml | 4 + .../sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.upf | 1563 +++++++++ .../meta.toml | 10 + 546 files changed, 458670 insertions(+) create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.upf create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.toml create mode 100644 pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.upf create mode 100644 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pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.toml create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.upf create mode 100644 pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/meta.toml diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.toml new file mode 100644 index 0000000..67ac99d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ag_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.upf new file mode 100644 index 0000000..9c86c91 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ag.upf @@ -0,0 +1,2245 @@ + + + + Ag_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ag 47.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66 -3.64 5 8 5.99 + 1 2.57 -2.24 5 8 6.43 + 2 2.48 -0.38 5 8 7.31 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.4392 + 1 2 2.1955 + 2 2 1.4866 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 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5.7098382711E-02 5.6462225793E-02 5.5832894509E-02 5.5210318921E-02 + 5.4594427034E-02 5.3985090045E-02 5.3382200178E-02 5.2785789266E-02 + 5.2195795635E-02 5.1612155755E-02 5.1034804228E-02 5.0463673776E-02 + 4.9898645280E-02 4.9339612851E-02 4.8786610042E-02 4.8239579306E-02 + 4.7698461404E-02 4.7163195392E-02 4.6633718615E-02 4.6109932460E-02 + 4.5591709824E-02 4.5079096677E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.toml new file mode 100644 index 0000000..03052fc --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Al_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.upf new file mode 100644 index 0000000..4d97e05 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Al.upf @@ -0,0 +1,1580 @@ + + + + Al_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.30 -3.97 5 8 10.30 + 1 2.41 -2.55 5 8 7.02 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.94 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.6898 + 1 2 2.4541 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.toml new file mode 100644 index 0000000..af6306f --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ar_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.upf new file mode 100644 index 0000000..f96a398 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ar.upf @@ -0,0 +1,1578 @@ + + + + Ar_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ar 18.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.68 -0.89 5 8 7.98 + 1 1.78 -0.38 5 8 7.45 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.8809 + 1 2 3.2052 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.toml new file mode 100644 index 0000000..683bdf7 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "As_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.upf new file mode 100644 index 0000000..4d2fdc2 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/As.upf @@ -0,0 +1,2243 @@ + + + + As_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + As 33.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.95 -0.53 5 8 4.04 + 1 2.01 -0.19 5 8 6.32 + 2 2.95 0.08 5 8 4.23 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.57 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.5148 + 1 2 1.2462 + 2 2 2.0588 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 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4.0417387951E-02 + 3.9947514903E-02 3.9482913307E-02 3.9023599885E-02 3.8569550764E-02 + 3.8120709969E-02 3.7677020005E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.toml new file mode 100644 index 0000000..bf8bba2 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Au_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.upf new file mode 100644 index 0000000..97b3b87 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Au.upf @@ -0,0 +1,2919 @@ + + + + Au_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Au 79.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46 -4.08 5 8 6.08 + 1 2.46 -2.13 5 8 6.28 + 2 2.18 -0.31 5 8 6.84 + 3 3.12 0.20 5 8 4.95 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.8345 + 1 2 2.0978 + 2 2 1.2716 + 3 2 1.7877 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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4.5861662611E-02 4.5268694245E-02 4.4683235107E-02 4.4105197442E-02 + 4.3534491072E-02 4.2971023383E-02 4.2414699311E-02 4.1865248983E-02 + 4.1322760586E-02 4.0787159965E-02 4.0258365938E-02 3.9736295139E-02 + 3.9220862004E-02 3.8711964425E-02 3.8209375415E-02 3.7713175438E-02 + 3.7223291612E-02 3.6739649097E-02 3.6262171081E-02 3.5790778772E-02 + 3.5325373306E-02 3.4865752610E-02 3.4411989414E-02 3.3964016712E-02 + 3.3521765738E-02 3.3085165950E-02 3.2654145026E-02 3.2228620033E-02 + 3.1808386181E-02 3.1393520912E-02 3.0983962827E-02 3.0579648942E-02 + 3.0180514684E-02 2.9786493873E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.toml new file mode 100644 index 0000000..8f8e8cc --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "B_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.upf new file mode 100644 index 0000000..f932732 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/B.upf @@ -0,0 +1,1576 @@ + + + + B_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + B 5.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.77 -0.35 5 8 8.06 + 1 1.90 -0.13 5 8 7.09 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.38 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.7689 + 1 2 1.7736 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.toml new file mode 100644 index 0000000..b1e4f80 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Br_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.upf new file mode 100644 index 0000000..4619604 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Br.upf @@ -0,0 +1,2243 @@ + + + + Br_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Br 35.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.50 -0.74 5 8 5.11 + 1 2.50 -0.28 5 8 4.47 + 2 2.50 0.09 5 8 4.92 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.24 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2603 + 1 2 1.4072 + 2 2 1.0528 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 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3.7723495448E-02 3.7174178498E-02 3.6632769550E-02 + 3.6099160940E-02 3.5573242033E-02 3.5054899211E-02 3.4543899151E-02 + 3.4040178234E-02 3.3543717404E-02 3.3054419499E-02 3.2572184703E-02 + 3.2096910535E-02 3.1628474043E-02 3.1166626778E-02 3.0711442586E-02 + 3.0262834035E-02 2.9820711323E-02 2.9384982274E-02 2.8955552318E-02 + 2.8532238502E-02 2.8114955788E-02 2.7703707385E-02 2.7298412733E-02 + 2.6898989154E-02 2.6505351839E-02 2.6117413840E-02 2.5734954603E-02 + 2.5358006295E-02 2.4986521063E-02 2.4620424956E-02 2.4259642130E-02 + 2.3904094839E-02 2.3553688779E-02 2.3208228501E-02 2.2867778617E-02 + 2.2532273171E-02 2.2201644526E-02 2.1875823355E-02 2.1554738633E-02 + 2.1238280399E-02 2.0926317179E-02 2.0618887910E-02 2.0315932445E-02 + 2.0017389137E-02 1.9723194835E-02 1.9433284872E-02 1.9147546925E-02 + 1.8865884273E-02 1.8588323184E-02 1.8314808997E-02 1.8045285718E-02 + 1.7779696015E-02 1.7517981207E-02 1.7260037436E-02 1.7005778304E-02 + 1.6755228464E-02 1.6508338409E-02 1.6265057452E-02 1.6025333713E-02 + 1.5789114117E-02 1.5556311952E-02 1.5326831258E-02 1.5100704069E-02 + 1.4877885699E-02 1.4658330413E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.toml new file mode 100644 index 0000000..f6880d1 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "C_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.upf new file mode 100644 index 0000000..79635e6 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/C.upf @@ -0,0 +1,1576 @@ + + + + C_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42 -0.51 5 8 6.98 + 1 1.39 -0.19 5 8 8.59 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.0962 + 1 2 1.2716 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 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1.4770786210E-02 + 1.4585043137E-02 1.4401654641E-02 1.4220535825E-02 1.4041703512E-02 + 1.3865138061E-02 1.3690811889E-02 1.3518696653E-02 1.3348763243E-02 + 1.3180973657E-02 1.3015259179E-02 1.2851642418E-02 1.2690098625E-02 + 1.2530602375E-02 1.2373127557E-02 1.2217647371E-02 1.2064117034E-02 + 1.1912492876E-02 1.1762787212E-02 1.1614977289E-02 1.1469039745E-02 + 1.1324950604E-02 1.1182685270E-02 1.1042197294E-02 1.0903456916E-02 + 1.0766471147E-02 1.0631219138E-02 1.0497679491E-02 1.0365830256E-02 + 1.0235648929E-02 1.0107091638E-02 9.9801330648E-03 9.8547792450E-03 + 9.7310111314E-03 9.6088091854E-03 9.4881533735E-03 9.3690231652E-03 + 9.2513807407E-03 9.1351973644E-03 9.0204816989E-03 8.9072163970E-03 + 8.7953836708E-03 8.6849652896E-03 + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.toml new file mode 100644 index 0000000..48b416b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ca_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.upf new file mode 100644 index 0000000..dc02103 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ca.upf @@ -0,0 +1,2241 @@ + + + + Ca_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ca 20.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.24 -1.73 5 8 6.36 + 1 2.47 -1.02 5 8 6.22 + 2 2.41 -0.01 5 8 7.67 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.11 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.5920 + 1 2 1.2453 + 2 2 1.2645 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 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--git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.toml new file mode 100644 index 0000000..e43c9ca --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cd_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.upf new file mode 100644 index 0000000..cee28ce --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cd.upf @@ -0,0 +1,2245 @@ + + + + Cd_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cd 48.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34 -3.89 5 8 6.31 + 1 2.67 -2.39 5 8 6.27 + 2 3.04 -0.42 5 8 5.75 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.6819 + 1 2 2.3519 + 2 2 1.1993 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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4.3099872576E-02 + 4.2610019284E-02 4.2125535124E-02 4.1646365356E-02 4.1172453705E-02 + 4.0703742349E-02 4.0240101795E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.toml new file mode 100644 index 0000000..1f4af07 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cl_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.upf new file mode 100644 index 0000000..571c9d3 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cl.upf @@ -0,0 +1,1578 @@ + + + + Cl_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cl 17.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.23 -0.76 5 8 6.06 + 1 1.62 -0.31 5 8 6.98 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.80 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.7476 + 1 2 3.7210 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.toml new file mode 100644 index 0000000..33c230f --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Co_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.upf new file mode 100644 index 0000000..68226c9 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Co.upf @@ -0,0 +1,2242 @@ + + + + Co_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Co 27.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.16 -3.76 5 8 6.20 + 1 2.06 -2.39 5 8 7.49 + 2 2.18 -0.30 5 8 7.73 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.5614 + 1 2 2.8521 + 2 2 1.1084 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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--git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.toml new file mode 100644 index 0000000..7bbb8b2 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cr_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.upf new file mode 100644 index 0000000..e17d519 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cr.upf @@ -0,0 +1,2242 @@ + + + + Cr_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cr 24.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.21 -2.86 5 8 6.20 + 1 2.37 -1.80 5 8 7.49 + 2 2.37 -0.22 5 8 6.98 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.01 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.6841 + 1 2 1.7462 + 2 2 0.8009 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.toml new file mode 100644 index 0000000..44291f9 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cs_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.upf new file mode 100644 index 0000000..c2ddd35 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cs.upf @@ -0,0 +1,2247 @@ + + + + Cs_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cs 55.00 9 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.56 -0.98 5 8 5.20 + 1 2.59 -0.48 5 8 5.13 + 2 2.78 0.05 5 8 6.06 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.9044 + 1 2 1.5909 + 2 2 1.7436 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 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2.0474037691E-01 2.0411079242E-01 + 2.0348184158E-01 2.0285350244E-01 2.0222575211E-01 2.0159856678E-01 + 2.0097192169E-01 2.0034573844E-01 1.9972000108E-01 1.9909474262E-01 + 1.9846994765E-01 1.9784559994E-01 1.9722168247E-01 1.9659817744E-01 + 1.9597501236E-01 1.9535219251E-01 1.9472974385E-01 1.9410765670E-01 + 1.9348592069E-01 1.9286452482E-01 1.9224345735E-01 1.9162265856E-01 + 1.9100213686E-01 1.9038191899E-01 1.8976200026E-01 1.8914237541E-01 + 1.8852303863E-01 1.8790398352E-01 1.8728516739E-01 1.8666658924E-01 + 1.8604828186E-01 1.8543024486E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.toml new file mode 100644 index 0000000..3130900 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cu_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.upf new file mode 100644 index 0000000..3da2499 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Cu.upf @@ -0,0 +1,2242 @@ + + + + Cu_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cu 29.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92 -4.41 5 8 6.65 + 1 1.87 -2.81 5 8 7.70 + 2 1.89 -0.35 5 8 8.82 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.1950 + 1 2 2.7664 + 2 2 0.8280 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.toml new file mode 100644 index 0000000..9756575 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "F_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.upf new file mode 100644 index 0000000..289f0b9 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/F.upf @@ -0,0 +1,1576 @@ + + + + F_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + F 9.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.58 -1.10 5 8 8.73 + 1 1.66 -0.41 5 8 8.70 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.97 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.5112 + 1 2 1.5309 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 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0000000..af502cd --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Fe_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.upf new file mode 100644 index 0000000..eb2ad9b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Fe.upf @@ -0,0 +1,2242 @@ + + + + Fe_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.09 -3.45 5 8 6.69 + 1 2.11 -2.19 5 8 7.45 + 2 2.06 -0.27 5 8 8.56 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.2598 + 1 2 2.9512 + 2 2 1.2415 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.toml new file mode 100644 index 0000000..510f8c2 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ga_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.upf new file mode 100644 index 0000000..c0a23ee --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ga.upf @@ -0,0 +1,2243 @@ + + + + Ga_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ga 31.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33 -0.33 5 8 4.72 + 1 2.44 -0.09 5 8 4.59 + 2 1.97 -0.70 5 8 7.54 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.88 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.3140 + 1 2 1.1750 + 2 2 0.7876 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.toml new file mode 100644 index 0000000..b129e89 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ge_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.upf new file mode 100644 index 0000000..97a5bbb --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ge.upf @@ -0,0 +1,2243 @@ + + + + Ge_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ge 32.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.67 -0.43 5 8 5.51 + 1 2.54 -0.14 5 8 5.21 + 2 2.67 -1.07 5 8 6.36 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.03 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.6162 + 1 2 1.3184 + 2 2 1.2025 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 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5.9695188878E-02 + 5.9103899207E-02 5.8518421533E-02 5.7938593126E-02 5.7364427245E-02 + 5.6795905148E-02 5.6232974558E-02 5.5675581606E-02 5.5123670829E-02 + 5.4577185154E-02 5.4035985980E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.toml new file mode 100644 index 0000000..c1120bf --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "H_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.upf new file mode 100644 index 0000000..ae6d28c --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/H.upf @@ -0,0 +1,943 @@ + + + + H_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + (EDITED BY Peter Scherpelz 7/2/15 for fully-relativistic) + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.14 -0.24 5 8 9.72 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2746 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 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4.7953311277E-03 4.7334855624E-03 4.6724201143E-03 4.6121155830E-03 + 4.5525620998E-03 4.4937605987E-03 4.4357024982E-03 4.3783789733E-03 + 4.3217809543E-03 4.2658991255E-03 4.2107112194E-03 4.1562171173E-03 + 4.1024135563E-03 4.0492925485E-03 3.9968458856E-03 3.9450651377E-03 + 3.8939416524E-03 3.8434518783E-03 3.7936016165E-03 3.7443851637E-03 + 3.6957951140E-03 3.6478238627E-03 3.6004636046E-03 3.5537063334E-03 + 3.5075287073E-03 3.4619391323E-03 3.4169310255E-03 3.3724975475E-03 + 3.3286316791E-03 3.2853262205E-03 3.2425737905E-03 3.2003525014E-03 + 3.1586705412E-03 3.1175217939E-03 3.0768999666E-03 3.0367986044E-03 + 2.9972110900E-03 2.9581306424E-03 2.9195378748E-03 2.8814383700E-03 + 2.8438276149E-03 2.8066998401E-03 + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.toml new file mode 100644 index 0000000..f047209 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "He_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.upf new file mode 100644 index 0000000..e12b1ce --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/He.upf @@ -0,0 +1,920 @@ + + + + He_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + He 2.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99 -0.58 5 8 7.17 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.3402 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 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1.2478704038E-04 1.2214910251E-04 1.1956566754E-04 1.1703703443E-04 + 1.1456212626E-04 1.1213984354E-04 1.0976906404E-04 1.0744864274E-04 + 1.0517591818E-04 1.0295055875E-04 1.0077245133E-04 9.8640661174E-05 + 9.6554234301E-05 9.4512197403E-05 9.2513557739E-05 9.0555783039E-05 + 8.8639013410E-05 8.6762975361E-05 8.4926860528E-05 8.3129844200E-05 + 8.1371085243E-05 7.9649726024E-05 7.7963520159E-05 7.6312662615E-05 + 7.4696907426E-05 7.3115558034E-05 7.1567904028E-05 7.0053221082E-05 + 6.8570770882E-05 6.7118696916E-05 6.5696952683E-05 6.4305452201E-05 + 6.2943597394E-05 6.1610778475E-05 + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.toml new file mode 100644 index 0000000..074cf19 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hf_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.upf new file mode 100644 index 0000000..b6175ab --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hf.upf @@ -0,0 +1,2919 @@ + + + + Hf_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hf 72.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91 -2.46 5 8 8.72 + 1 2.13 -1.23 5 8 7.89 + 2 2.05 -0.09 5 8 7.52 + 3 3.01 -0.59 5 8 7.33 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.72 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.2694 + 1 2 1.1790 + 2 2 1.0074 + 3 2 1.3692 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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1.5258559054E-01 1.5114251494E-01 1.4971218375E-01 + 1.4829435338E-01 1.4688898047E-01 1.4549606162E-01 1.4411550666E-01 + 1.4274722201E-01 1.4139111068E-01 1.4004707225E-01 1.3871485936E-01 + 1.3739445216E-01 1.3608583823E-01 1.3478893048E-01 1.3350363864E-01 + 1.3222986926E-01 1.3096752568E-01 1.2971637528E-01 1.2847638423E-01 + 1.2724754928E-01 1.2602978680E-01 1.2482301025E-01 1.2362713013E-01 + 1.2244205396E-01 1.2126758127E-01 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.toml new file mode 100644 index 0000000..69e6c20 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hg_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.upf new file mode 100644 index 0000000..9951b85 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Hg.upf @@ -0,0 +1,2919 @@ + + + + Hg_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hg 80.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34 -4.33 5 8 6.56 + 1 2.32 -2.26 5 8 6.68 + 2 2.18 -0.34 5 8 6.85 + 3 3.24 0.21 5 8 4.90 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.0812 + 1 2 2.2310 + 2 2 1.5211 + 3 2 1.6698 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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3.8062877340E-02 + 3.7562149084E-02 3.7067891673E-02 3.6579960056E-02 3.6098220161E-02 + 3.5622707074E-02 3.5153347595E-02 3.4690066549E-02 3.4232786777E-02 + 3.3781429126E-02 3.3335841119E-02 3.2895935905E-02 3.2461730261E-02 + 3.2033156812E-02 3.1610146405E-02 3.1192628105E-02 3.0780529180E-02 + 3.0373703384E-02 2.9972080904E-02 2.9575674047E-02 2.9184421006E-02 + 2.8798258375E-02 2.8417121148E-02 2.8040942707E-02 2.7669594349E-02 + 2.7302997940E-02 2.6941173013E-02 2.6584063050E-02 2.6231610104E-02 + 2.5883754788E-02 2.5540436273E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.toml new file mode 100644 index 0000000..fc26daa --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "I_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.upf new file mode 100644 index 0000000..85ed4dc --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/I.upf @@ -0,0 +1,2246 @@ + + + + I_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + I 53.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.39 -0.64 5 8 3.07 + 1 3.33 -0.25 5 8 3.94 + 2 3.18 -1.82 5 8 8.34 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.67 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.6007 + 1 2 1.1215 + 2 2 1.8493 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 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3.7321357545E-02 + 3.6811796131E-02 3.6309099606E-02 3.5813172274E-02 3.5323766722E-02 + 3.4840903257E-02 3.4364547749E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.toml new file mode 100644 index 0000000..0e681fa --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "In_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.upf new file mode 100644 index 0000000..8cc4383 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/In.upf @@ -0,0 +1,2232 @@ + + + + In_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + In 49.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.16 -0.30 5 8 4.00 + 1 3.20 -0.09 5 8 4.00 + 2 2.61 -0.67 5 8 6.88 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.66 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.9939 + 1 2 1.0836 + 2 2 1.7145 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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+supersampling = 2.0 +sg15_filename = "Ir_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.upf new file mode 100644 index 0000000..060a36f --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ir.upf @@ -0,0 +1,2919 @@ + + + + Ir_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ir 77.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.30 -3.59 5 8 7.00 + 1 2.11 -1.87 5 8 7.73 + 2 2.30 -0.25 5 8 6.63 + 3 2.88 0.20 5 8 5.92 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.41 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.3593 + 1 2 1.8336 + 2 2 1.8215 + 3 2 1.4179 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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6.0276693269E-02 5.9530274704E-02 5.8792854275E-02 5.8064320715E-02 + 5.7344361423E-02 5.6633069951E-02 5.5930364849E-02 5.5236150835E-02 + 5.4550329968E-02 5.3872801634E-02 5.3203453159E-02 5.2542000182E-02 + 5.1888546020E-02 5.1243004749E-02 5.0605288047E-02 4.9975305188E-02 + 4.9352963024E-02 4.8738153983E-02 4.8130617983E-02 4.7530451363E-02 + 4.6937574705E-02 4.6351906426E-02 4.5773362764E-02 4.5201857774E-02 + 4.4637303309E-02 4.4079433487E-02 4.3528350051E-02 4.2983980561E-02 + 4.2446249907E-02 4.1915081018E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.toml new file mode 100644 index 0000000..dd4941d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "K_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.upf new file mode 100644 index 0000000..101f264 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/K.upf @@ -0,0 +1,2241 @@ + + + + K_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + K 19.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.17 -1.30 5 8 5.88 + 1 2.33 -0.69 5 8 5.98 + 2 2.36 0.21 5 8 6.69 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.07 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2135 + 1 2 1.7391 + 2 2 1.7270 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 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1.4842884738E-01 + 1.4778978926E-01 1.4715152990E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.toml new file mode 100644 index 0000000..70c85c7 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Kr_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.upf new file mode 100644 index 0000000..72a84b0 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Kr.upf @@ -0,0 +1,2243 @@ + + + + Kr_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Kr 36.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.80 -0.85 5 8 4.94 + 1 2.87 -0.33 5 8 4.26 + 2 2.87 0.12 5 8 4.58 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.46 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.4234 + 1 2 1.5142 + 2 2 1.3198 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 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1.4000490177E-02 1.3775389976E-02 1.3553794992E-02 1.3335708670E-02 + 1.3121109161E-02 1.2909944551E-02 1.2702161701E-02 1.2497706241E-02 + 1.2296522569E-02 1.2098461356E-02 1.1903554007E-02 1.1711768536E-02 + 1.1523058208E-02 1.1337375207E-02 1.1154670635E-02 1.0974894504E-02 + 1.0797906910E-02 1.0623745762E-02 1.0452378878E-02 1.0283764333E-02 + 1.0117859250E-02 9.9546198010E-03 9.7940011974E-03 9.6358799292E-03 + 9.4802833952E-03 9.3271871182E-03 9.1765536161E-03 9.0283445726E-03 + 8.8825208337E-03 8.7390424033E-03 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.toml new file mode 100644 index 0000000..9a70d8f --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "La_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.upf new file mode 100644 index 0000000..705e62b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/La.upf @@ -0,0 +1,2918 @@ + + + + La_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + La 57.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 2.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.89 -1.37 5 8 4.60 + 1 2.89 -0.74 5 8 4.83 + 2 2.92 -0.08 5 8 5.75 + 3 2.47 -0.10 5 8 7.66 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.27 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2553 + 1 2 1.5259 + 2 2 1.8211 + 3 2 1.2933 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 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+rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mg_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.upf new file mode 100644 index 0000000..4329748 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mg.upf @@ -0,0 +1,1577 @@ + + + + Mg_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mg 12.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.23 -2.93 5 8 10.54 + 1 2.49 -1.71 5 8 6.93 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.86 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.7612 + 1 2 1.6605 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 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6.8374571981E-02 6.7713865837E-02 + 6.7059083932E-02 6.6410178009E-02 + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.toml new file mode 100644 index 0000000..c2a8c13 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mn_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.upf new file mode 100644 index 0000000..31d63bf --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mn.upf @@ -0,0 +1,2242 @@ + + + + Mn_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mn 25.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.47 -3.16 5 8 6.17 + 1 2.47 -1.99 5 8 7.86 + 2 2.12 -0.25 5 8 7.59 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.93 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.9677 + 1 2 1.9405 + 2 2 1.0927 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.toml new file mode 100644 index 0000000..4145f8b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mo_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.upf new file mode 100644 index 0000000..d4f961d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Mo.upf @@ -0,0 +1,2245 @@ + + + + Mo_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mo 42.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.32 -2.46 5 8 6.14 + 1 2.52 -1.48 5 8 5.90 + 2 2.58 -0.20 5 8 5.74 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.2854 + 1 2 1.5281 + 2 2 1.3639 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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9.7230484203E-02 + 9.6248752054E-02 9.5276402080E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.toml new file mode 100644 index 0000000..daf76e6 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "N_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.upf new file mode 100644 index 0000000..c095f52 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/N.upf @@ -0,0 +1,1576 @@ + + + + N_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + N 7.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.61 -0.68 5 8 8.23 + 1 1.51 -0.26 5 8 9.23 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.11 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.2455 + 1 2 2.6217 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 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7.5118546563E-03 7.4032778971E-03 7.2962738405E-03 + 7.1907763483E-03 7.0868070593E-03 6.9843455734E-03 6.8833709521E-03 + 6.7838617162E-03 6.6857958428E-03 6.5891360931E-03 6.4938500299E-03 + 6.3999449939E-03 6.3074023200E-03 6.2162028633E-03 6.1263269963E-03 + 6.0377546072E-03 5.9504417858E-03 5.8643793021E-03 5.7795646936E-03 + 5.6959809418E-03 5.6136106010E-03 5.5324357961E-03 5.4524382205E-03 + 5.3735714005E-03 5.2958402244E-03 5.2192365015E-03 5.1437447669E-03 + 5.0693491759E-03 4.9960335020E-03 4.9237811349E-03 4.8525463303E-03 + 4.7823405249E-03 4.7131532892E-03 4.6449706159E-03 4.5777781606E-03 + 4.5115612398E-03 4.4463048296E-03 4.3819665168E-03 4.3185581249E-03 + 4.2560698638E-03 4.1944890870E-03 4.1338028490E-03 4.0739979040E-03 + 4.0150607042E-03 3.9569542182E-03 3.8996857139E-03 3.8432483459E-03 + 3.7876307321E-03 3.7328212257E-03 + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.toml new file mode 100644 index 0000000..f5552af --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Na_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.upf new file mode 100644 index 0000000..f137f7c --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Na.upf @@ -0,0 +1,1577 @@ + + + + Na_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Na 11.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.46 -2.09 5 8 11.35 + 1 2.30 -1.05 5 8 6.71 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.31 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.9847 + 1 2 1.0241 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 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diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.toml new file mode 100644 index 0000000..6e71706 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Nb_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.upf new file mode 100644 index 0000000..f802993 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Nb.upf @@ -0,0 +1,2245 @@ + + + + Nb_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Nb 41.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.66 -2.23 5 8 7.08 + 1 1.62 -1.33 5 8 7.19 + 2 1.64 -0.17 5 8 7.39 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.46 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.0623 + 1 2 2.0568 + 2 2 1.2501 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ni_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.upf new file mode 100644 index 0000000..c7eb73f --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ni.upf @@ -0,0 +1,2242 @@ + + + + Ni_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ni 28.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.18 -4.08 5 8 6.78 + 1 2.18 -2.60 5 8 7.58 + 2 2.26 -0.32 5 8 8.25 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.8729 + 1 2 3.0286 + 2 2 1.2722 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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3.7603945076E-02 + 3.7176683484E-02 3.6754084311E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.toml new file mode 100644 index 0000000..070ac87 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "O_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.upf new file mode 100644 index 0000000..d02d2f9 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/O.upf @@ -0,0 +1,1576 @@ + + + + O_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29 -0.88 5 8 8.99 + 1 1.47 -0.33 5 8 9.15 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.5185 + 1 2 1.5359 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 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b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Os_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.upf new file mode 100644 index 0000000..f8427b4 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Os.upf @@ -0,0 +1,2919 @@ + + + + Os_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Os 76.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.75 -3.36 5 8 7.69 + 1 1.85 -1.74 5 8 7.26 + 2 1.50 -0.22 5 8 7.69 + 3 2.59 0.25 5 8 4.80 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.1304 + 1 2 1.7024 + 2 2 0.7932 + 3 2 1.2299 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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5.9415419669E-02 5.8697189916E-02 5.7987293354E-02 5.7285587176E-02 + 5.6592111379E-02 5.5906779698E-02 5.5229503474E-02 5.4560191646E-02 + 5.3898750733E-02 5.3245023883E-02 5.2598847542E-02 5.1960275594E-02 + 5.1329228309E-02 5.0705623796E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.toml new file mode 100644 index 0000000..515a322 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "P_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.upf new file mode 100644 index 0000000..87bd8dc --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/P.upf @@ -0,0 +1,1578 @@ + + + + P_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + P 15.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.59 -0.51 5 8 6.94 + 1 1.73 -0.20 5 8 8.86 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2297 + 1 2 2.5379 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.toml new file mode 100644 index 0000000..10543c3 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pb_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.upf new file mode 100644 index 0000000..6c4e90b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pb.upf @@ -0,0 +1,2920 @@ + + + + Pb_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pb 82.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.56 -0.44 5 8 3.96 + 1 3.60 -0.11 5 8 3.58 + 2 3.31 -0.74 5 8 6.05 + 3 3.60 0.27 5 8 5.62 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.90 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.1484 + 1 2 1.0863 + 2 2 1.1336 + 3 2 1.2264 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.0974021801E-01 + 1.0878034433E-01 1.0782886052E-01 1.0688568947E-01 1.0595075154E-01 + 1.0502379414E-01 1.0410492020E-01 1.0319406677E-01 1.0229116623E-01 + 1.0139614869E-01 1.0050894196E-01 9.9629471568E-02 9.8757504934E-02 + 9.7893126333E-02 9.7036284337E-02 9.6186915779E-02 9.5344955405E-02 + 9.4510335854E-02 9.3682987654E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.toml new file mode 100644 index 0000000..6cfff97 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pd_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.upf new file mode 100644 index 0000000..3cc2c97 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pd.upf @@ -0,0 +1,2245 @@ + + + + Pd_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pd 46.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.44 -3.40 5 8 5.63 + 1 2.41 -2.09 5 8 5.81 + 2 2.25 -0.35 5 8 6.63 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.41 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.2010 + 1 2 2.0406 + 2 2 1.1557 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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new file mode 100644 index 0000000..68edbe6 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pt_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.upf new file mode 100644 index 0000000..085a5f8 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Pt.upf @@ -0,0 +1,2919 @@ + + + + Pt_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pt 78.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.32 -3.83 5 8 7.09 + 1 2.32 -2.00 5 8 6.90 + 2 2.21 -0.28 5 8 6.73 + 3 3.02 0.20 5 8 5.51 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.42 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.5940 + 1 2 1.9653 + 2 2 1.7369 + 3 2 1.5263 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 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4.9036267278E-02 + 4.8413269418E-02 4.7798000293E-02 4.7190372769E-02 4.6590297299E-02 + 4.5997681919E-02 4.5412432230E-02 4.4834338563E-02 4.4263355771E-02 + 4.3699476453E-02 4.3142620056E-02 4.2592703856E-02 4.2049642941E-02 + 4.1513350203E-02 4.0983626068E-02 4.0460438219E-02 3.9943777239E-02 + 3.9433568918E-02 3.8929737085E-02 3.8432203599E-02 3.7940888339E-02 + 3.7455615159E-02 3.6976334742E-02 3.6503049578E-02 3.6035691526E-02 + 3.5574190679E-02 3.5118475357E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.toml new file mode 100644 index 0000000..5d2be32 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rb_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.upf new file mode 100644 index 0000000..ea2cd53 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rb.upf @@ -0,0 +1,2244 @@ + + + + Rb_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rb 37.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.18 -1.17 5 8 5.07 + 1 3.00 -0.58 5 8 5.66 + 2 2.89 0.16 5 8 6.13 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.39 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.0896 + 1 2 1.1813 + 2 2 1.2251 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 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1.8347251455E-01 1.8283407670E-01 + 1.8219541890E-01 1.8155655810E-01 1.8091751094E-01 1.8027829376E-01 + 1.7963890243E-01 1.7899936950E-01 1.7835971968E-01 1.7771997166E-01 + 1.7708014383E-01 1.7644025436E-01 1.7580032116E-01 1.7516034234E-01 + 1.7452035547E-01 1.7388038205E-01 1.7324044174E-01 1.7260055395E-01 + 1.7196073785E-01 1.7132101240E-01 1.7068137952E-01 1.7004187616E-01 + 1.6940252297E-01 1.6876334011E-01 1.6812434756E-01 1.6748556507E-01 + 1.6684701217E-01 1.6620869508E-01 1.6557064697E-01 1.6493288883E-01 + 1.6429544100E-01 1.6365832359E-01 1.6302155651E-01 1.6238515947E-01 + 1.6174914279E-01 1.6111353441E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.toml new file mode 100644 index 0000000..8dbcdd1 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Re_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.upf new file mode 100644 index 0000000..344b080 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Re.upf @@ -0,0 +1,2919 @@ + + + + Re_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Re 75.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99 -3.13 5 8 7.08 + 1 2.07 -1.62 5 8 6.99 + 2 1.79 -0.18 5 8 7.20 + 3 2.62 0.17 5 8 5.49 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.9070 + 1 2 1.5717 + 2 2 1.1489 + 3 2 1.2821 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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9.6888662879E-02 + 9.5774539253E-02 9.4672731620E-02 9.3583120814E-02 9.2505583888E-02 + 9.1439994089E-02 9.0386220838E-02 8.9344037186E-02 8.8313248609E-02 + 8.7293904363E-02 8.6285892060E-02 8.5289095853E-02 8.4303396415E-02 + 8.3328670922E-02 8.2364665415E-02 8.1411279116E-02 8.0468521976E-02 + 7.9536288453E-02 7.8614469849E-02 7.7702954286E-02 7.6801626695E-02 + 7.5910228497E-02 7.5028705235E-02 7.4157049517E-02 7.3295162633E-02 + 7.2442942994E-02 7.1600286115E-02 7.0767084601E-02 6.9943094703E-02 + 6.9128266331E-02 6.8322594470E-02 6.7525987155E-02 6.6738349799E-02 + 6.5959585183E-02 6.5189593438E-02 6.4428162533E-02 6.3675210184E-02 + 6.2930750927E-02 6.2194699398E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.toml new file mode 100644 index 0000000..0a75960 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rh_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.upf new file mode 100644 index 0000000..a9d30fa --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Rh.upf @@ -0,0 +1,2245 @@ + + + + Rh_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rh 45.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.41 -3.16 5 8 5.70 + 1 2.56 -1.93 5 8 5.59 + 2 2.59 -0.31 5 8 5.53 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.9671 + 1 2 1.8868 + 2 2 1.6091 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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6.0192517521E-02 5.9536654318E-02 + 5.8887662391E-02 5.8245474862E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.toml new file mode 100644 index 0000000..10146a8 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ru_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.upf new file mode 100644 index 0000000..43fd746 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ru.upf @@ -0,0 +1,2245 @@ + + + + Ru_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ru 44.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58 -2.93 5 8 5.63 + 1 2.52 -1.78 5 8 5.80 + 2 2.61 -0.28 5 8 5.78 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.7369 + 1 2 1.9664 + 2 2 1.5766 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 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6.9681327159E-02 6.8936659858E-02 + 6.8199623442E-02 6.7470143357E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.toml new file mode 100644 index 0000000..ca49c1e --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "S_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.upf new file mode 100644 index 0000000..a7aef43 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/S.upf @@ -0,0 +1,1578 @@ + + + + S_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + S 16.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.13 -0.63 5 8 6.76 + 1 1.52 -0.26 5 8 8.64 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.96 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2253 + 1 2 1.6550 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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2.7285072238E-02 2.6905894551E-02 2.6531944623E-02 2.6163148755E-02 + 2.5799379753E-02 2.5440535543E-02 2.5086636689E-02 2.4737620384E-02 + 2.4393422135E-02 2.4053975761E-02 2.3719213378E-02 2.3388981896E-02 + 2.3063261915E-02 2.2742038544E-02 2.2425254021E-02 2.2112849075E-02 + 2.1804762917E-02 2.1500933236E-02 2.1201194993E-02 2.0905581154E-02 + 2.0614054980E-02 2.0326563537E-02 2.0043052536E-02 1.9763466334E-02 + 1.9487747923E-02 1.9215731680E-02 1.8947477245E-02 1.8682937945E-02 + 1.8422065429E-02 1.8164810143E-02 1.7911121318E-02 1.7660943333E-02 + 1.7414130012E-02 1.7170735493E-02 1.6930716836E-02 1.6694030028E-02 + 1.6460629979E-02 1.6230470518E-02 1.6003504386E-02 1.5779590400E-02 + 1.5558781568E-02 1.5341039666E-02 1.5126324760E-02 1.4914595954E-02 + 1.4705811391E-02 1.4499928243E-02 + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.toml new file mode 100644 index 0000000..c7973d7 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sb_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.upf new file mode 100644 index 0000000..35e6b26 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sb.upf @@ -0,0 +1,2246 @@ + + + + Sb_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sb 51.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.48 -0.47 5 8 3.03 + 1 3.00 -0.17 5 8 4.19 + 2 3.55 -1.21 5 8 7.05 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.6481 + 1 2 0.3274 + 2 2 1.2347 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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8.9248754887E-02 + 8.8275611111E-02 8.7312913774E-02 8.6360548576E-02 8.5418339860E-02 + 8.4486058562E-02 8.3563781084E-02 8.2651409727E-02 8.1748843831E-02 + 8.0855979765E-02 7.9972710904E-02 7.9098860363E-02 7.8234237785E-02 + 7.7378905882E-02 7.6532773661E-02 7.5695747438E-02 7.4867730819E-02 + 7.4048624691E-02 7.3238269282E-02 7.2436473714E-02 7.1643305057E-02 + 7.0858678868E-02 7.0082508257E-02 6.9314703870E-02 6.8555173881E-02 + 6.7803791388E-02 6.7060331277E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.toml new file mode 100644 index 0000000..8eef5a7 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sc_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.upf new file mode 100644 index 0000000..d3ec871 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sc.upf @@ -0,0 +1,2242 @@ + + + + Sc_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sc 21.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.91 -2.02 5 8 3.57 + 1 2.95 -1.23 5 8 6.69 + 2 2.38 -0.12 5 8 6.44 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.8686 + 1 2 1.4087 + 2 2 0.2300 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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1.4958720132E-01 1.4832614613E-01 1.4707441015E-01 1.4583200035E-01 + 1.4459886935E-01 1.4337496747E-01 1.4216024266E-01 1.4095464052E-01 + 1.3975803012E-01 1.3857037369E-01 1.3739168627E-01 1.3622192042E-01 + 1.3506102648E-01 1.3390895256E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.toml new file mode 100644 index 0000000..579fff5 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Se_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.upf new file mode 100644 index 0000000..0366ad1 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Se.upf @@ -0,0 +1,2243 @@ + + + + Se_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Se 34.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.63 -0.64 5 8 6.80 + 1 2.73 -0.23 5 8 5.39 + 2 3.34 0.12 5 8 4.12 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.8706 + 1 2 0.4837 + 2 2 1.3886 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 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2.7444471380E-02 + 2.7081450462E-02 2.6723122422E-02 2.6369382002E-02 2.6020261736E-02 + 2.5675706598E-02 2.5335660168E-02 2.5000064619E-02 2.4668860717E-02 + 2.4341959614E-02 2.4019235579E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.toml new file mode 100644 index 0000000..db36a2d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Si_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.upf new file mode 100644 index 0000000..b5ecd01 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Si.upf @@ -0,0 +1,1578 @@ + + + + Si_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40 -0.40 5 8 5.11 + 1 3.56 -0.15 5 8 3.50 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.28 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.5680 + 1 2 1.0084 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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5.5393236960E-02 5.4817987489E-02 5.4248633028E-02 5.3685163673E-02 + 5.3127522307E-02 5.2575650114E-02 5.2029486572E-02 5.1488969441E-02 + 5.0953953464E-02 5.0424411596E-02 4.9900343512E-02 4.9381696282E-02 + 4.8868415432E-02 4.8360444934E-02 + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.toml new file mode 100644 index 0000000..9a6de99 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sn_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.upf new file mode 100644 index 0000000..6d271c8 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sn.upf @@ -0,0 +1,2246 @@ + + + + Sn_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sn 50.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.78 -0.39 5 8 2.53 + 1 2.92 -0.13 5 8 4.91 + 2 3.37 -0.93 5 8 6.54 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.9997 + 1 2 0.8484 + 2 2 1.3300 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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1.2588421933E-01 1.2469352820E-01 + 1.2351403705E-01 1.2234564216E-01 1.2118823623E-01 1.2004166885E-01 + 1.1890569237E-01 1.1778039370E-01 1.1666568083E-01 1.1556145853E-01 + 1.1446762827E-01 1.1338408824E-01 1.1231064398E-01 1.1124716699E-01 + 1.1019369197E-01 1.0915013175E-01 1.0811639615E-01 1.0709239201E-01 + 1.0607802312E-01 1.0507307190E-01 1.0407748605E-01 1.0309126749E-01 + 1.0211433398E-01 1.0114660051E-01 1.0018797933E-01 9.9238379909E-02 + 9.8297579983E-02 9.7365564400E-02 9.6442320525E-02 9.5527771075E-02 + 9.4621836246E-02 9.3724433701E-02 9.2835478555E-02 9.1954760091E-02 + 9.1082265407E-02 9.0217983843E-02 8.9361843060E-02 8.8513768411E-02 + 8.7673682928E-02 8.6841507310E-02 8.6017056631E-02 8.5200289484E-02 + 8.4391211752E-02 8.3589755974E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.toml new file mode 100644 index 0000000..615af1b --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sr_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.upf new file mode 100644 index 0000000..05e2956 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Sr.upf @@ -0,0 +1,2244 @@ + + + + Sr_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sr 38.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.82 -1.50 5 8 5.13 + 1 2.69 -0.82 5 8 6.02 + 2 2.38 0.14 5 8 6.41 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.99 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.3729 + 1 2 1.6590 + 2 2 1.1336 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 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2.3097988626E-01 2.2942339977E-01 2.2787451585E-01 2.2633324132E-01 + 2.2479958134E-01 2.2327353948E-01 2.2175509071E-01 2.2024424241E-01 + 2.1874102163E-01 2.1724543132E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.toml new file mode 100644 index 0000000..cf01503 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ta_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.upf new file mode 100644 index 0000000..f2f28b3 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ta.upf @@ -0,0 +1,2919 @@ + + + + Ta_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ta 73.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.25 -2.68 5 8 7.29 + 1 2.17 -1.36 5 8 7.39 + 2 2.02 -0.12 5 8 7.65 + 3 2.97 -0.87 5 8 7.19 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.4765 + 1 2 1.3104 + 2 2 0.9700 + 3 2 1.1381 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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1.1816703726E-01 1.1694561691E-01 + 1.1573618766E-01 1.1453863507E-01 1.1335266325E-01 1.1217829189E-01 + 1.1101548189E-01 1.0986413446E-01 1.0872414761E-01 1.0759541610E-01 + 1.0647783145E-01 1.0537111515E-01 1.0427527720E-01 1.0319028682E-01 + 1.0211605056E-01 1.0105247201E-01 9.9999451786E-02 9.8956887517E-02 + 9.7924536101E-02 9.6902360099E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.toml new file mode 100644 index 0000000..bdcb022 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tc_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.upf new file mode 100644 index 0000000..9acd837 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tc.upf @@ -0,0 +1,2245 @@ + + + + Tc_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tc 43.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.43 -2.70 5 8 5.84 + 1 2.58 -1.63 5 8 5.62 + 2 2.68 -0.24 5 8 5.55 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.5099 + 1 2 2.1013 + 2 2 1.4547 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Te_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Te.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Te.upf new file mode 100644 index 0000000..d673784 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Te.upf @@ -0,0 +1,2246 @@ + + + + Te_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Te 52.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49 -0.55 5 8 3.10 + 1 3.13 -0.21 5 8 4.97 + 2 2.77 -1.51 5 8 7.44 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.81 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.1561 + 1 2 0.6863 + 2 2 1.5697 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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4.9755587427E-02 4.9140598536E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.toml new file mode 100644 index 0000000..3184f23 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ti_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.upf new file mode 100644 index 0000000..d6bb2c6 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Ti.upf @@ -0,0 +1,2242 @@ + + + + Ti_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ti 22.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.47 -2.30 5 8 3.76 + 1 2.32 -1.42 5 8 6.54 + 2 2.27 -0.16 5 8 7.03 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.1372 + 1 2 2.1165 + 2 2 1.1783 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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1.0851708747E-01 + 1.0751982679E-01 1.0653098771E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.toml new file mode 100644 index 0000000..bdfd52d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tl_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.upf new file mode 100644 index 0000000..458a590 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Tl.upf @@ -0,0 +1,2920 @@ + + + + Tl_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tl 81.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.31 -0.35 5 8 4.14 + 1 3.64 -0.08 5 8 3.85 + 2 3.16 -0.54 5 8 6.36 + 3 3.35 0.27 5 8 6.11 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.74 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2817 + 1 2 0.8900 + 2 2 1.1273 + 3 2 1.2294 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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9.1538804200E-02 9.0843974475E-02 9.0154891691E-02 8.9471504068E-02 + 8.8793758112E-02 8.8121598607E-02 8.7454968608E-02 8.6793712234E-02 + 8.6137842260E-02 8.5487346967E-02 8.4842178677E-02 8.4202288150E-02 + 8.3567624579E-02 8.2938135581E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.toml new file mode 100644 index 0000000..35f8b92 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "V_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.upf new file mode 100644 index 0000000..26e5c42 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/V.upf @@ -0,0 +1,2242 @@ + + + + V_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + V 23.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.73 -2.58 5 8 6.73 + 1 1.97 -1.61 5 8 8.53 + 2 2.02 -0.19 5 8 7.58 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.71 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.4078 + 1 2 2.2941 + 2 2 1.1051 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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0000000..364c677 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/W.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "W_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/W.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/W.upf new file mode 100644 index 0000000..747e5ee --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/W.upf @@ -0,0 +1,2919 @@ + + + + W_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + W 74.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.15 -2.90 5 8 7.76 + 1 2.20 -1.49 5 8 7.39 + 2 1.90 -0.15 5 8 8.13 + 3 3.03 -1.18 5 8 7.16 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.65 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.6890 + 1 2 1.4411 + 2 2 1.0274 + 3 2 1.2818 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 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1.1027251707E-01 1.0906399834E-01 1.0786799425E-01 + 1.0668438732E-01 1.0551319178E-01 1.0435429365E-01 1.0320757529E-01 + 1.0207291536E-01 1.0095018880E-01 9.9839101783E-02 9.8739623421E-02 + 9.7651731208E-02 9.6575317365E-02 9.5510270741E-02 9.4456476792E-02 + 9.3413817565E-02 9.2381996651E-02 9.1361022166E-02 9.0350857279E-02 + 8.9351400524E-02 8.8362547345E-02 8.7384190078E-02 8.6416217937E-02 + 8.5458351829E-02 8.4510596245E-02 8.3572920346E-02 8.2645229012E-02 + 8.1727424299E-02 8.0819405420E-02 7.9921068734E-02 7.9032170096E-02 + 7.8152672586E-02 7.7282569309E-02 + + + + + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.toml new file mode 100644 index 0000000..fd23527 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Xe_ONCV_PBE_FR-1.1.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.upf new file mode 100644 index 0000000..5d1db76 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Xe.upf @@ -0,0 +1,2246 @@ + + + + Xe_ONCV_PBE_FR-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Xe 54.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.01 -0.72 5 8 4.78 + 1 3.01 -0.29 5 8 5.39 + 2 2.70 -2.15 5 8 6.89 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.32 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.3900 + 1 2 0.9149 + 2 2 2.3104 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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2.5605942725E-02 + 2.5224832535E-02 2.4849333667E-02 2.4479369586E-02 2.4114861972E-02 + 2.3755730705E-02 2.3401893862E-02 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.toml new file mode 100644 index 0000000..6caa51d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Y_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.upf new file mode 100644 index 0000000..6911ac8 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Y.upf @@ -0,0 +1,2245 @@ + + + + Y_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Y 39.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.30 -1.76 5 8 5.63 + 1 2.09 -1.01 5 8 6.34 + 2 1.85 -0.09 5 8 7.02 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.6123 + 1 2 1.5667 + 2 2 1.3468 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 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1.9217128827E-01 + 1.9062278958E-01 1.8908493776E-01 1.8755777293E-01 1.8604127888E-01 + 1.8453541008E-01 1.8304011846E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.toml new file mode 100644 index 0000000..7e9bc9d --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zn_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.upf new file mode 100644 index 0000000..d500d81 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zn.upf @@ -0,0 +1,2242 @@ + + + + Zn_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zn 30.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.97 -4.75 5 8 6.06 + 1 2.06 -3.03 5 8 7.62 + 2 2.06 -0.37 5 8 7.97 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.5281 + 1 2 2.9870 + 2 2 0.6579 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.toml new file mode 100644 index 0000000..face235 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zr_ONCV_PBE_FR-1.0.upf" diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.upf b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.upf new file mode 100644 index 0000000..5c85441 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/Zr.upf @@ -0,0 +1,2245 @@ + + + + Zr_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zr 40.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49 -2.00 5 8 5.49 + 1 1.89 -1.17 5 8 7.16 + 2 2.19 -0.13 5 8 6.42 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.51 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.8390 + 1 2 1.9626 + 2 2 1.4585 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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1.7904529578E-01 1.7746212375E-01 + 1.7589153457E-01 1.7433344512E-01 1.7278763446E-01 1.7125410758E-01 + 1.6973284926E-01 1.6822378680E-01 1.6672684430E-01 1.6524194259E-01 + 1.6376899930E-01 1.6230779061E-01 1.6085833146E-01 1.5942060241E-01 + 1.5799453161E-01 1.5658004416E-01 1.5517706217E-01 1.5378550466E-01 + 1.5240516141E-01 1.5103602483E-01 1.4967808730E-01 1.4833127841E-01 + 1.4699552492E-01 1.4567075075E-01 + + + + + + + + + + + + + + diff --git a/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/meta.toml b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/meta.toml new file mode 100644 index 0000000..98b23b6 --- /dev/null +++ b/pseudos/sg15.nc.fr.pbe.v1_1.canonical.upf/meta.toml @@ -0,0 +1,10 @@ +functional = "pbe" +collection = "sg15" +program = "oncvpsp2" +extension = "upf" +extra = ["canonical"] +sg_suffix = "ONCV_PBE_FR-1.1" +extracted_on = "2026-03-10T08:37:31.639" +version = "1.1" +type = "nc" +relativistic = "fr" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.toml new file mode 100644 index 0000000..6f7e0e3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ag_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.upf new file mode 100644 index 0000000..eb98b5f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ag.upf @@ -0,0 +1,1561 @@ + + + + Ag_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ag 47.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66052 -3.64546 5 8 5.98964 + 1 2.56699 -2.29873 5 8 6.43182 + 2 2.47676 -0.39359 5 8 7.30643 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53696 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.44141 + 1 2 2.25356 + 2 2 1.49541 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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5.6419328303E-02 5.5790504729E-02 5.5168430985E-02 + 5.4553035144E-02 5.3944188524E-02 5.3341783453E-02 5.2745851733E-02 + 5.2156331750E-02 5.1573160033E-02 5.0996271245E-02 5.0425598173E-02 + 4.9861021810E-02 4.9302436364E-02 4.8749875358E-02 4.8203281301E-02 + 4.7662595008E-02 4.7127755593E-02 4.6598700458E-02 4.6075331083E-02 + 4.5557520483E-02 4.5045314586E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.toml new file mode 100644 index 0000000..a8af355 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Al_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.upf new file mode 100644 index 0000000..c2215b2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Al.upf @@ -0,0 +1,1229 @@ + + + + Al_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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7.9286754644E-02 7.8589164292E-02 7.7897813190E-02 7.7212554420E-02 + 7.6533446468E-02 7.5860437783E-02 7.5193475091E-02 7.4532503386E-02 + 7.3877465923E-02 7.3228291074E-02 7.2584818662E-02 7.1947115361E-02 + 7.1315132942E-02 7.0688821596E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.toml new file mode 100644 index 0000000..a857d5e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ar_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.upf new file mode 100644 index 0000000..b8efedb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ar.upf @@ -0,0 +1,1228 @@ + + + + Ar_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ar 18.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.19932 -0.89253 5 8 6.36305 + 1 1.74121 -0.37741 5 8 6.77888 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.88095 + 1 2 3.82069 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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5.9156133967E-03 5.8138069142E-03 5.7136867223E-03 + 5.6152867897E-03 5.5185802045E-03 5.4235394381E-03 5.3301363419E-03 + 5.2383421442E-03 5.1481203851E-03 5.0593993013E-03 4.9722045368E-03 + 4.8865121006E-03 4.8022974627E-03 4.7195355514E-03 4.6382007505E-03 + 4.5582589148E-03 4.4796483983E-03 4.4023917215E-03 4.3264675725E-03 + 4.2518541692E-03 4.1785292572E-03 4.1064701073E-03 4.0356488166E-03 + 3.9660045224E-03 3.8975607262E-03 3.8302985613E-03 3.7641987521E-03 + 3.6992416115E-03 3.6354070395E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.toml new file mode 100644 index 0000000..c7b78fa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "As_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.upf new file mode 100644 index 0000000..7a9bd4a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/As.upf @@ -0,0 +1,1558 @@ + + + + As_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + As 33.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.64932 -0.53265 5 8 4.92865 + 1 2.61791 -0.19091 5 8 5.22323 + 2 2.61791 0.10183 5 8 5.34775 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.43709 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.48654 + 1 2 1.49733 + 2 2 1.52943 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 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5.3402774037E-02 + 5.2784522267E-02 5.2173332620E-02 5.1569124348E-02 5.0971814426E-02 + 5.0381199097E-02 4.9797279867E-02 4.9220030784E-02 4.8649380928E-02 + 4.8085257334E-02 4.7527584984E-02 4.6976286790E-02 4.6431157216E-02 + 4.5892229999E-02 4.5359467020E-02 4.4832802526E-02 4.4312168908E-02 + 4.3797496695E-02 4.3288714541E-02 4.2785627895E-02 4.2288274140E-02 + 4.1796616516E-02 4.1310594256E-02 4.0830144916E-02 4.0355204362E-02 + 3.9885706767E-02 3.9421479347E-02 3.8962538808E-02 3.8508861270E-02 + 3.8060390753E-02 3.7617069759E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.toml new file mode 100644 index 0000000..774eea5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Au_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.upf new file mode 100644 index 0000000..b7cc2ba --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Au.upf @@ -0,0 +1,1894 @@ + + + + Au_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Au 79.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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3.3355908492E-02 3.2921661906E-02 3.2492962750E-02 3.2069728555E-02 + 3.1651755665E-02 3.1239121104E-02 3.0831763822E-02 3.0429621189E-02 + 3.0032628996E-02 2.9640721439E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.toml new file mode 100644 index 0000000..2d88522 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "B_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.upf new file mode 100644 index 0000000..dbc60f3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/B.upf @@ -0,0 +1,1227 @@ + + + + B_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + B 5.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.77019 -0.34703 5 8 8.06008 + 1 1.90153 -0.13255 5 8 7.08856 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.37794 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.76885 + 1 2 1.77366 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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3.9469005766E-02 + 3.9032948540E-02 3.8601818412E-02 3.8175561938E-02 3.7754123909E-02 + 3.7337447346E-02 3.6925452710E-02 3.6518023510E-02 3.6115190967E-02 + 3.5716906064E-02 3.5323118184E-02 3.4933775102E-02 3.4548822975E-02 + 3.4168133856E-02 3.3791710058E-02 3.3419529293E-02 3.3051545297E-02 + 3.2687710343E-02 3.2327975241E-02 3.1972267065E-02 3.1620490766E-02 + 3.1272672788E-02 3.0928770967E-02 3.0588741819E-02 3.0252540532E-02 + 2.9920120958E-02 2.9591380266E-02 2.9266301592E-02 2.8944876694E-02 + 2.8627066069E-02 2.8312829011E-02 2.8002123606E-02 2.7694906727E-02 + 2.7391056317E-02 2.7090611953E-02 2.6793540122E-02 2.6499803955E-02 + 2.6209365490E-02 2.5922185671E-02 2.5638207778E-02 2.5357349304E-02 + 2.5079637080E-02 2.4805037809E-02 2.4533517206E-02 2.4265039996E-02 + 2.3999569911E-02 2.3737042297E-02 2.3477404464E-02 2.3220670963E-02 + 2.2966810920E-02 2.2715792565E-02 2.2467583235E-02 2.2222149363E-02 + 2.1979425173E-02 2.1739373118E-02 2.1502002138E-02 2.1267283705E-02 + 2.1035188479E-02 2.0805686313E-02 2.0578746240E-02 2.0354307130E-02 + 2.0132333915E-02 1.9912835769E-02 1.9695786416E-02 1.9481158852E-02 + 1.9268925336E-02 1.9059057394E-02 1.8851503387E-02 1.8646220009E-02 + 1.8443221612E-02 1.8242484074E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.toml new file mode 100644 index 0000000..04b93c9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ba_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.upf new file mode 100644 index 0000000..89dfa5c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ba.upf @@ -0,0 +1,1893 @@ + + + + Ba_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ba 56.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.93784 -1.19126 5 8 4.58118 + 1 2.93784 -0.64624 5 8 4.80909 + 2 2.97309 -0.04970 5 8 5.73962 + 3 2.54602 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31429 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.08879 + 1 2 1.60356 + 2 2 1.83660 + 3 2 1.30997 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 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2.6235760252E-01 2.6109611588E-01 + 2.5983789440E-01 2.5858290833E-01 2.5733122533E-01 2.5608286189E-01 + 2.5483783350E-01 2.5359615463E-01 2.5235783873E-01 2.5112288775E-01 + 2.4989128047E-01 2.4866307779E-01 2.4743829590E-01 2.4621694999E-01 + 2.4499905429E-01 2.4378462206E-01 2.4257365801E-01 2.4136613884E-01 + 2.4016212347E-01 2.3896162741E-01 2.3776466522E-01 2.3657125052E-01 + 2.3538139599E-01 2.3419511233E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.toml new file mode 100644 index 0000000..63eb6d0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Be_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.upf new file mode 100644 index 0000000..5703614 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Be.upf @@ -0,0 +1,1226 @@ + + + + Be_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Be 4.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34873 -3.90326 5 8 7.76179 + 1 1.89489 0.27661 5 8 7.99088 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.03128 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69710 + 1 2 2.43154 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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6.7840842705E-02 6.7111753452E-02 6.6389997527E-02 6.5675509375E-02 + 6.4968220902E-02 6.4268010223E-02 6.3574792751E-02 6.2888580239E-02 + 6.2209313100E-02 6.1536929411E-02 6.0871364899E-02 6.0212543440E-02 + 5.9560300459E-02 5.8914687166E-02 5.8275647467E-02 5.7643123115E-02 + 5.7017053693E-02 5.6397376603E-02 5.5783952363E-02 5.5176760038E-02 + 5.4575785307E-02 5.3980973597E-02 5.3392268337E-02 5.2809610948E-02 + 5.2232922623E-02 5.1662070582E-02 5.1097095452E-02 5.0537946300E-02 + 4.9984570359E-02 4.9436913009E-02 4.8894917775E-02 4.8358463889E-02 + 4.7827518029E-02 4.7302075864E-02 4.6782088353E-02 4.6267504755E-02 + 4.5758272620E-02 4.5254337783E-02 4.4755549845E-02 4.4261951282E-02 + 4.3773502933E-02 4.3290157824E-02 4.2811867418E-02 4.2338581599E-02 + 4.1870228400E-02 4.1406699744E-02 4.0948030411E-02 4.0494177068E-02 + 4.0045094949E-02 3.9600737844E-02 3.9161058092E-02 3.8725969507E-02 + 3.8295405545E-02 3.7869383175E-02 3.7447861247E-02 3.7030797293E-02 + 3.6618147519E-02 3.6209866796E-02 3.5805863632E-02 3.5406094675E-02 + 3.5010567514E-02 3.4619243249E-02 3.4232081769E-02 3.3849041745E-02 + 3.3470080627E-02 3.3095109556E-02 3.2724091678E-02 3.2357033039E-02 + 3.1993897021E-02 3.1634645897E-02 3.1279240824E-02 3.0927641841E-02 + 3.0579769780E-02 3.0235579358E-02 2.9895082114E-02 2.9558243719E-02 + 2.9225028829E-02 2.8895401081E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.toml new file mode 100644 index 0000000..2d81541 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Bi_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.upf new file mode 100644 index 0000000..e749cbd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Bi.upf @@ -0,0 +1,1895 @@ + + + + Bi_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Bi 83.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.59885 -0.53202 5 8 3.57648 + 1 3.68574 -0.16798 5 8 3.63328 + 2 3.00923 -0.99525 5 8 6.40958 + 3 3.35027 0.23560 5 8 5.75105 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.76817 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.12594 + 1 2 1.11002 + 2 2 1.38825 + 3 2 1.25529 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 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1.2065331694E-01 + 1.1940800782E-01 1.1817525313E-01 1.1695492241E-01 1.1574669486E-01 + 1.1455057138E-01 1.1336651251E-01 1.1219440621E-01 1.1103413681E-01 + 1.0988558491E-01 1.0874862741E-01 1.0762291096E-01 1.0650854286E-01 + 1.0540543666E-01 1.0431348679E-01 1.0323258432E-01 1.0216261693E-01 + 1.0110345509E-01 1.0005477740E-01 9.9016706289E-02 9.7989145730E-02 + 9.6971996626E-02 9.5965156801E-02 9.4968520983E-02 9.3981958506E-02 + 9.3005183609E-02 9.2038306208E-02 9.1081236433E-02 9.0133881610E-02 + 8.9196146253E-02 8.8267932044E-02 8.7349125708E-02 8.6439438292E-02 + 8.5538984904E-02 8.4647681745E-02 8.3765442455E-02 8.2892178107E-02 + 8.2027797189E-02 8.1172205593E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.toml new file mode 100644 index 0000000..5002665 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Br_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.upf new file mode 100644 index 0000000..f841a1d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Br.upf @@ -0,0 +1,1559 @@ + + + + Br_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Br 35.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49793 -0.73993 5 8 5.10687 + 1 2.49793 -0.28884 5 8 4.46675 + 2 2.49793 0.09432 5 8 4.91674 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.24365 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.26029 + 1 2 1.41324 + 2 2 1.05278 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 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2.1158256783E-02 2.0847048998E-02 2.0540369523E-02 2.0238158224E-02 + 1.9940353475E-02 1.9646892141E-02 1.9357709576E-02 1.9072693497E-02 + 1.8791747219E-02 1.8514896992E-02 1.8242088177E-02 1.7973264798E-02 + 1.7708369543E-02 1.7447343755E-02 1.7190083619E-02 1.6936502777E-02 + 1.6686625863E-02 1.6440403393E-02 1.6197784701E-02 1.5958717930E-02 + 1.5723150030E-02 1.5490994331E-02 1.5262154922E-02 1.5036663818E-02 + 1.4814476354E-02 1.4595546819E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.toml new file mode 100644 index 0000000..d4cc44e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "C_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.upf new file mode 100644 index 0000000..a5c71fa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/C.upf @@ -0,0 +1,1227 @@ + + + + C_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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9.7298455850E-03 9.6076558073E-03 9.4870120416E-03 9.3678937587E-03 + 9.2502631410E-03 9.1340914544E-03 9.0193873613E-03 8.9061335154E-03 + 8.7943121298E-03 8.6839049750E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.toml new file mode 100644 index 0000000..b27e336 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ca_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.upf new file mode 100644 index 0000000..e39e2fd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ca.upf @@ -0,0 +1,1557 @@ + + + + Ca_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ca 20.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.24135 -1.73059 5 8 6.36134 + 1 2.46578 -1.02928 5 8 6.21675 + 2 2.40765 -0.00765 5 8 7.67342 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.11158 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.59218 + 1 2 1.25004 + 2 2 1.26452 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.7851093320E-01 1.7717324259E-01 + 1.7584374008E-01 1.7452232205E-01 1.7320903823E-01 1.7190387651E-01 + 1.7060681516E-01 1.6931783060E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.toml new file mode 100644 index 0000000..aa531ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cd_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.upf new file mode 100644 index 0000000..1a2150f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cd.upf @@ -0,0 +1,1561 @@ + + + + Cd_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cd 48.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33990 -3.89242 5 8 6.31277 + 1 2.66799 -2.46101 5 8 6.26850 + 2 3.04207 -0.43118 5 8 5.75293 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.67550 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.68443 + 1 2 2.41752 + 2 2 1.20956 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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4.5599987200E-02 4.5082977650E-02 + 4.4571619543E-02 4.4065850733E-02 4.3565518554E-02 4.3070616605E-02 + 4.2581132371E-02 4.2097012698E-02 4.1618202901E-02 4.1144646758E-02 + 4.0676286505E-02 4.0212992774E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.toml new file mode 100644 index 0000000..e8dedd9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cl_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.upf new file mode 100644 index 0000000..9ba21d2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cl.upf @@ -0,0 +1,1228 @@ + + + + Cl_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cl 17.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.22968 -0.76042 5 8 6.35032 + 1 1.75774 -0.31587 5 8 6.69921 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.80951 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.74762 + 1 2 3.84129 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.1044870297E-02 + 1.0872258858E-02 1.0702335769E-02 1.0535059381E-02 1.0370387082E-02 + 1.0208228842E-02 1.0048555882E-02 9.8913688701E-03 9.7366319383E-03 + 9.5843083732E-03 9.4343606112E-03 9.2867502350E-03 9.1413916065E-03 + 8.9982664873E-03 8.8573727773E-03 8.7186782064E-03 8.5821497585E-03 + 8.4477536676E-03 8.3154554143E-03 8.1851795288E-03 8.0569046597E-03 + 7.9306321814E-03 7.8063331591E-03 7.6839780008E-03 7.5635364545E-03 + 7.4449776042E-03 7.3282406135E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.toml new file mode 100644 index 0000000..11d7441 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Co_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.upf new file mode 100644 index 0000000..d8b4a79 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Co.upf @@ -0,0 +1,1558 @@ + + + + Co_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Co 27.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.15848 -3.76330 5 8 6.19611 + 1 2.05791 -2.41210 5 8 7.48645 + 2 2.18438 -0.30150 5 8 7.72578 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91577 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.56228 + 1 2 2.87477 + 2 2 1.11125 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.0542978074E-02 4.9986439511E-02 + 4.9435740429E-02 4.8890715736E-02 4.8351427516E-02 4.7817823763E-02 + 4.7289850869E-02 4.6767453615E-02 4.6250575162E-02 4.5739152749E-02 + 4.5233016010E-02 4.4732231565E-02 4.4236750708E-02 4.3746523265E-02 + 4.3261497594E-02 4.2781620570E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.toml new file mode 100644 index 0000000..305780f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.upf new file mode 100644 index 0000000..31c5cb5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cr.upf @@ -0,0 +1,1558 @@ + + + + Cr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cr 24.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.20727 -2.86513 5 8 6.20166 + 1 2.37104 -1.81060 5 8 7.48991 + 2 2.37104 -0.22031 5 8 6.97871 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.00637 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.68461 + 1 2 1.75876 + 2 2 0.80224 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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7.8717087136E-02 + 7.7925033755E-02 7.7140477888E-02 7.6363350679E-02 7.5593446121E-02 + 7.4830830586E-02 7.4075457149E-02 7.3327266491E-02 7.2586197353E-02 + 7.1852186520E-02 7.1125168816E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.toml new file mode 100644 index 0000000..f151b96 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cs_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.upf new file mode 100644 index 0000000..620f8ed --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cs.upf @@ -0,0 +1,1562 @@ + + + + Cs_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cs 55.00 9 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.56157 -0.98239 5 8 5.20348 + 1 2.59231 -0.49679 5 8 5.12889 + 2 2.78465 0.04878 5 8 6.06450 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.49756 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.90572 + 1 2 1.61084 + 2 2 1.74359 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 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2.0760135570E-01 2.0697082213E-01 2.0634104639E-01 + 2.0571199718E-01 2.0508364210E-01 2.0445590697E-01 2.0382873033E-01 + 2.0320216293E-01 2.0257618297E-01 2.0195076774E-01 2.0132589360E-01 + 2.0070153597E-01 2.0007761678E-01 1.9945412025E-01 1.9883107943E-01 + 1.9820847906E-01 1.9758630309E-01 1.9696453470E-01 1.9634315627E-01 + 1.9572209567E-01 1.9510135833E-01 1.9448097024E-01 1.9386092190E-01 + 1.9324120312E-01 1.9262180309E-01 1.9200271027E-01 1.9138386531E-01 + 1.9076527677E-01 1.9014697142E-01 1.8952894475E-01 1.8891119168E-01 + 1.8829370659E-01 1.8767648328E-01 1.8705947944E-01 1.8644269422E-01 + 1.8582616045E-01 1.8520987791E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.toml new file mode 100644 index 0000000..79e54e1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cu_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.upf new file mode 100644 index 0000000..5011245 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Cu.upf @@ -0,0 +1,1558 @@ + + + + Cu_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cu 29.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91598 -4.40982 5 8 6.64634 + 1 1.87081 -2.84099 5 8 7.69831 + 2 1.89326 -0.34980 5 8 8.82467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68037 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.19623 + 1 2 2.79795 + 2 2 0.83231 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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3.6939915270E-02 3.6512723217E-02 3.6090276509E-02 3.5672529401E-02 + 3.5259434800E-02 3.4850944261E-02 3.4447007976E-02 3.4047574768E-02 + 3.3652492114E-02 3.3261813874E-02 3.2875500714E-02 3.2493508792E-02 + 3.2115793029E-02 3.1742307110E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.toml new file mode 100644 index 0000000..ea0b8f6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "F_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.upf new file mode 100644 index 0000000..6bd7ad4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/F.upf @@ -0,0 +1,1227 @@ + + + + F_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + F 9.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.58478 -1.09879 5 8 8.73495 + 1 1.66223 -0.40834 5 8 8.69707 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.97178 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51125 + 1 2 1.53167 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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8.7955655363E-04 + 8.6358935654E-04 8.4791361793E-04 8.3252422101E-04 8.1741593981E-04 + 8.0258343870E-04 7.8801694228E-04 7.7370904727E-04 7.5966203457E-04 + 7.4587149723E-04 7.3233293435E-04 7.1904175065E-04 7.0599325597E-04 + 6.9317938062E-04 6.8059225437E-04 6.6823465875E-04 6.5610272883E-04 + 6.4419251855E-04 6.3250000039E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.toml new file mode 100644 index 0000000..1eb7d19 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Fe_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.upf new file mode 100644 index 0000000..de09d1a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Fe.upf @@ -0,0 +1,1558 @@ + + + + Fe_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.4140047178E-02 5.3557373271E-02 + 5.2980671253E-02 5.2409767101E-02 5.1844702577E-02 5.1285443183E-02 + 5.0731936311E-02 5.0184127769E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.toml new file mode 100644 index 0000000..92f5215 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ga_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.upf new file mode 100644 index 0000000..c3b917c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ga.upf @@ -0,0 +1,1559 @@ + + + + Ga_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ga 31.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33023 -0.32886 5 8 4.71712 + 1 2.44411 -0.09478 5 8 4.59134 + 2 1.97184 -0.70391 5 8 7.53761 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87996 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.31404 + 1 2 1.17643 + 2 2 0.79440 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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6.9093331943E-02 6.8519478153E-02 6.7950592497E-02 6.7386608788E-02 + 6.6827400588E-02 6.6273020687E-02 6.5723428252E-02 6.5178581080E-02 + 6.4638435595E-02 6.4102946834E-02 6.3572062380E-02 6.3045643386E-02 + 6.2523750025E-02 6.2006344380E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.toml new file mode 100644 index 0000000..678f019 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ge_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.upf new file mode 100644 index 0000000..febe951 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ge.upf @@ -0,0 +1,1559 @@ + + + + Ge_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ge 32.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66770 -0.43112 5 8 5.50547 + 1 2.54341 -0.14315 5 8 5.20760 + 2 2.66770 -1.07715 5 8 6.35698 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.02762 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61622 + 1 2 1.32070 + 2 2 1.21107 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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6.5243693872E-02 6.4597688829E-02 + 6.3958041873E-02 6.3324688916E-02 6.2697563941E-02 6.2076489715E-02 + 6.1461488967E-02 6.0852536040E-02 6.0249574708E-02 5.9652547002E-02 + 5.9061393199E-02 5.8476051818E-02 5.7896360118E-02 5.7322331351E-02 + 5.6753946768E-02 5.6191154082E-02 5.5633899416E-02 5.5082127298E-02 + 5.4535780646E-02 5.3994720846E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.toml new file mode 100644 index 0000000..dc6b0ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "H_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.upf new file mode 100644 index 0000000..66a3d5c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/H.upf @@ -0,0 +1,900 @@ + + + + H_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 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4.4937772672E-03 4.4357189771E-03 4.3783952646E-03 + 4.3217970601E-03 4.2659150477E-03 4.2107269600E-03 4.1562326781E-03 + 4.1024289394E-03 4.0493077557E-03 3.9968609188E-03 3.9450799988E-03 + 3.8939563432E-03 3.8434664007E-03 3.7936159723E-03 3.7443993547E-03 + 3.6958091420E-03 3.6478377293E-03 3.6004773117E-03 3.5537198828E-03 + 3.5075421006E-03 3.4619523711E-03 3.4169441116E-03 3.3725104825E-03 + 3.3286444647E-03 3.2853388583E-03 3.2425862821E-03 3.2003648485E-03 + 3.1586827452E-03 3.1175338565E-03 3.0769118893E-03 3.0368103888E-03 + 2.9972227375E-03 2.9581421546E-03 2.9195492532E-03 2.8814496160E-03 + 2.8438387299E-03 2.8067108257E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.toml new file mode 100644 index 0000000..4440353 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "He_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.upf new file mode 100644 index 0000000..82ff724 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/He.upf @@ -0,0 +1,900 @@ + + + + He_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + He 2.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99006 -0.57931 5 8 7.17231 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89489 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.34022 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 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1.4184981877E-04 1.3885098916E-04 + 1.3591569781E-04 1.3304270867E-04 1.3023075920E-04 1.2747856025E-04 + 1.2478479591E-04 1.2214690042E-04 1.1956350707E-04 1.1703491479E-04 + 1.1456004670E-04 1.1213780330E-04 1.0976706239E-04 1.0744667895E-04 + 1.0517399156E-04 1.0294866863E-04 1.0077059701E-04 9.8638841990E-05 + 9.6552449593E-05 9.4510446524E-05 9.2511840055E-05 9.0554097947E-05 + 8.8637360304E-05 8.6761353642E-05 8.4925269605E-05 8.3128283493E-05 + 8.1369554184E-05 7.9648224055E-05 7.7962046749E-05 7.6311217234E-05 + 7.4695489546E-05 7.3114167136E-05 7.1566539604E-05 7.0051882630E-05 + 6.8569457913E-05 6.7117408964E-05 6.5695689283E-05 6.4304212889E-05 + 6.2942381715E-05 6.1609585981E-05 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.toml new file mode 100644 index 0000000..26d9611 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hf_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.upf new file mode 100644 index 0000000..051b875 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hf.upf @@ -0,0 +1,1893 @@ + + + + Hf_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hf 72.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91063 -2.46280 5 8 8.71531 + 1 2.12716 -1.30732 5 8 7.88813 + 2 2.05238 -0.09882 5 8 7.52245 + 3 3.00632 -0.61866 5 8 7.32892 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.71613 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.27507 + 1 2 1.25601 + 2 2 1.01400 + 3 2 1.39666 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 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1.3428699071E-01 1.3300477812E-01 + 1.3173406935E-01 1.3047476788E-01 1.2922664139E-01 1.2798965608E-01 + 1.2676380866E-01 1.2554901562E-01 1.2434519050E-01 1.2315224392E-01 + 1.2197008351E-01 1.2079850906E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.toml new file mode 100644 index 0000000..4985a00 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hg_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.upf new file mode 100644 index 0000000..1f1ff19 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Hg.upf @@ -0,0 +1,1894 @@ + + + + Hg_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hg 80.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34483 -4.34313 5 8 6.55678 + 1 2.31703 -2.44441 5 8 6.68406 + 2 2.18287 -0.36236 5 8 6.85469 + 3 3.23583 0.20858 5 8 4.90290 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52621 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.09261 + 1 2 2.40599 + 2 2 1.54805 + 3 2 1.66977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 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6.6685429934E-02 6.5819482037E-02 6.4964572538E-02 6.4120572410E-02 + 6.3287348607E-02 6.2464764033E-02 6.1652677529E-02 6.0850720133E-02 + 6.0058990100E-02 5.9277376842E-02 5.8505758744E-02 5.7744010539E-02 + 5.6992003282E-02 5.6249480643E-02 5.5516348684E-02 5.4792596690E-02 + 5.4078113809E-02 5.3372785893E-02 5.2676495477E-02 5.1989106106E-02 + 5.1310320707E-02 5.0640230008E-02 4.9978733246E-02 4.9325726689E-02 + 4.8681103618E-02 4.8044754314E-02 4.7416465605E-02 4.6796138627E-02 + 4.6183777380E-02 4.5579287852E-02 4.4982573349E-02 4.4393534471E-02 + 4.3812069107E-02 4.3237913233E-02 4.2671114206E-02 4.2111611126E-02 + 4.1559316613E-02 4.1014140859E-02 4.0475991614E-02 3.9944748325E-02 + 3.9420195919E-02 3.8902403149E-02 3.8391291264E-02 3.7886779335E-02 + 3.7388784243E-02 3.6897220670E-02 3.6411944476E-02 3.5932822434E-02 + 3.5459889431E-02 3.4993072734E-02 3.4532297650E-02 3.4077487512E-02 + 3.3628563672E-02 3.3185374611E-02 3.2747834031E-02 3.2315958621E-02 + 3.1889681436E-02 3.1468933768E-02 3.1053645134E-02 3.0643743268E-02 + 3.0239082841E-02 2.9839594489E-02 2.9445290455E-02 2.9056109328E-02 + 2.8671988110E-02 2.8292862210E-02 2.7918665436E-02 2.7549269895E-02 + 2.7184597950E-02 2.6824669025E-02 2.6469426965E-02 2.6118814193E-02 + 2.5772771704E-02 2.5431239056E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.toml new file mode 100644 index 0000000..c9c8c2f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "I_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.upf new file mode 100644 index 0000000..e0c6b9a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/I.upf @@ -0,0 +1,1561 @@ + + + + I_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + I 53.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.21723 -0.63971 5 8 4.12278 + 1 3.10413 -0.26040 5 8 4.43529 + 2 2.72241 -1.84771 5 8 7.02173 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.63002 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.35796 + 1 2 1.07222 + 2 2 1.96622 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 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1.0576991253E-01 1.0434814065E-01 + 1.0294494921E-01 1.0156030140E-01 1.0019397025E-01 9.8845721711E-02 + 9.7515314622E-02 9.6202369465E-02 9.4906520350E-02 9.3627822806E-02 + 9.2366068648E-02 9.1121043312E-02 8.9892525810E-02 8.8680274421E-02 + 8.7483721301E-02 8.6303028050E-02 8.5138004336E-02 8.3988454072E-02 + 8.2854175378E-02 8.1734960555E-02 8.0630364674E-02 7.9540314198E-02 + 7.8464751483E-02 7.7403497877E-02 7.6356369515E-02 7.5323177289E-02 + 7.4303654764E-02 7.3297428880E-02 7.2304594179E-02 7.1324988386E-02 + 7.0358444539E-02 6.9404790961E-02 6.8463851235E-02 6.7535231087E-02 + 6.6618889878E-02 6.5714775116E-02 6.4822735628E-02 6.3942616011E-02 + 6.3074256605E-02 6.2217467304E-02 6.1371848062E-02 6.0537524622E-02 + 5.9714360508E-02 5.8902215447E-02 5.8100945350E-02 5.7310402293E-02 + 5.6530323536E-02 5.5760516175E-02 5.5001017484E-02 5.4251701208E-02 + 5.3512437677E-02 5.2783093783E-02 5.2063532968E-02 5.1353451269E-02 + 5.0652797156E-02 4.9961548064E-02 4.9279587620E-02 4.8606796385E-02 + 4.7943051831E-02 4.7288228327E-02 4.6642007143E-02 4.6004420354E-02 + 4.5375411786E-02 4.4754874558E-02 4.4142699031E-02 4.3538772802E-02 + 4.2942980679E-02 4.2355010899E-02 4.1774930098E-02 4.1202671326E-02 + 4.0638136753E-02 4.0081226079E-02 3.9531836523E-02 3.8989862812E-02 + 3.8455017885E-02 3.7927362045E-02 3.7406836806E-02 3.6893352920E-02 + 3.6386818929E-02 3.5887141156E-02 3.5394223696E-02 3.4907818701E-02 + 3.4427946441E-02 3.3954572678E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.toml new file mode 100644 index 0000000..3697e14 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "In_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.upf new file mode 100644 index 0000000..a882e08 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/In.upf @@ -0,0 +1,1561 @@ + + + + In_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + In 49.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.16313 -0.30176 5 8 3.99918 + 1 3.20109 -0.09256 5 8 3.99615 + 2 2.61354 -0.68439 5 8 6.87642 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.66100 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.99387 + 1 2 1.08723 + 2 2 1.72711 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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1.1476186870E-01 1.1380913344E-01 1.1286467017E-01 1.1192839942E-01 + 1.1100015457E-01 1.1007986210E-01 1.0916753916E-01 1.0826311798E-01 + 1.0736652838E-01 1.0647769773E-01 1.0559655091E-01 1.0472289944E-01 + 1.0385673794E-01 1.0299805360E-01 1.0214678249E-01 1.0130285844E-01 + 1.0046621302E-01 9.9636775546E-02 9.8814350683E-02 9.7998969226E-02 + 9.7190603379E-02 9.6389193063E-02 9.5594676142E-02 9.4806988409E-02 + 9.4026063574E-02 9.3251712590E-02 9.2483973938E-02 9.1722818412E-02 + 9.0968189774E-02 9.0220029898E-02 8.9478278755E-02 8.8742874411E-02 + 8.8013645611E-02 8.7290613370E-02 8.6573759113E-02 8.5863030391E-02 + 8.5158373025E-02 8.4459731097E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.toml new file mode 100644 index 0000000..9028232 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ir_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.upf new file mode 100644 index 0000000..850781e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ir.upf @@ -0,0 +1,1894 @@ + + + + Ir_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ir 77.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29513 -3.60092 5 8 7.00413 + 1 2.11127 -2.01014 5 8 7.73431 + 2 2.29513 -0.26267 5 8 6.62769 + 3 2.87898 0.19712 5 8 5.92437 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40737 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.36825 + 1 2 1.96547 + 2 2 1.83951 + 3 2 1.41793 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 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4.7845351490E-02 4.7248501292E-02 + 4.6658904256E-02 4.6076479167E-02 4.5501142642E-02 4.4932809124E-02 + 4.4371390867E-02 4.3816623202E-02 4.3268607403E-02 4.2727271358E-02 + 4.2192540299E-02 4.1664337507E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.toml new file mode 100644 index 0000000..7d769e9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "K_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.upf new file mode 100644 index 0000000..42d921a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/K.upf @@ -0,0 +1,1557 @@ + + + + K_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + K 19.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.17031 -1.29884 5 8 5.88121 + 1 2.33134 -0.69139 5 8 5.98033 + 2 2.35932 0.21071 5 8 6.69467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.06919 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.21361 + 1 2 1.74240 + 2 2 1.72705 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.5549612185E-01 1.5484984874E-01 1.5420410613E-01 1.5355891981E-01 + 1.5291431926E-01 1.5227032626E-01 1.5162696495E-01 1.5098425990E-01 + 1.5034223549E-01 1.4970091593E-01 1.4906032525E-01 1.4842049051E-01 + 1.4778143275E-01 1.4714317399E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.toml new file mode 100644 index 0000000..618a808 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Kr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.upf new file mode 100644 index 0000000..17c1fc1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Kr.upf @@ -0,0 +1,1559 @@ + + + + Kr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Kr 36.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.80229 -0.84704 5 8 4.94079 + 1 2.86994 -0.33984 5 8 4.26206 + 2 2.86994 0.12317 5 8 4.58079 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.45769 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.42340 + 1 2 1.52195 + 2 2 1.31977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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1.4152572811E-02 + 1.3924661656E-02 1.3700397495E-02 1.3479630732E-02 1.3262364807E-02 + 1.3048577893E-02 1.2838218123E-02 1.2631232410E-02 1.2427566438E-02 + 1.2227164656E-02 1.2029877886E-02 1.1835737503E-02 1.1644711554E-02 + 1.1456753352E-02 1.1271815135E-02 1.1089848056E-02 1.0910802183E-02 + 1.0734537765E-02 1.0561092671E-02 1.0390434758E-02 1.0222522150E-02 + 1.0057312021E-02 9.8947605964E-03 9.7348231416E-03 9.5773762955E-03 + 9.4224474273E-03 9.2700120925E-03 9.1200328576E-03 8.9724714570E-03 + 8.8272887886E-03 8.6844449103E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.toml new file mode 100644 index 0000000..f6f5560 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "La_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.upf new file mode 100644 index 0000000..701af68 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/La.upf @@ -0,0 +1,1893 @@ + + + + La_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + La 57.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 2.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.88630 -1.37183 5 8 4.59909 + 1 2.88630 -0.76920 5 8 4.82771 + 2 2.92093 -0.07880 5 8 5.74897 + 3 2.47169 -0.10070 5 8 7.65618 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.27369 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.25690 + 1 2 1.55615 + 2 2 1.82348 + 3 2 1.29328 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 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2.5151064420E-01 2.4991097940E-01 + 2.4831933867E-01 2.4673570797E-01 2.4516007112E-01 2.4359240982E-01 + 2.4203264499E-01 2.4048077424E-01 2.3893683062E-01 2.3740080043E-01 + 2.3587266801E-01 2.3435241562E-01 2.3284002354E-01 2.3133541220E-01 + 2.2983857727E-01 2.2834954969E-01 2.2686831421E-01 2.2539485367E-01 + 2.2392914898E-01 2.2247117908E-01 2.2102087230E-01 2.1957820476E-01 + 2.1814321403E-01 2.1671588350E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.toml new file mode 100644 index 0000000..f9dd5ad --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Li_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.upf new file mode 100644 index 0000000..66c6b53 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Li.upf @@ -0,0 +1,1226 @@ + + + + Li_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Li 3.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74553 -1.90562 5 8 7.75888 + 1 1.40824 0.11292 5 8 11.11410 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.80000 + 1 2 1.03347 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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8.9534885962E-02 8.8968921779E-02 8.8405767024E-02 + 8.7845417348E-02 8.7287867690E-02 8.6733090454E-02 8.6181093799E-02 + 8.5631883902E-02 8.5085456744E-02 8.4541807624E-02 8.4000931157E-02 + 8.3462821266E-02 8.2927450940E-02 8.2394822920E-02 8.1864945075E-02 + 8.1337812493E-02 8.0813419604E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.toml new file mode 100644 index 0000000..07076bc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mg_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.upf new file mode 100644 index 0000000..b8eaa4b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mg.upf @@ -0,0 +1,1228 @@ + + + + Mg_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mg 12.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.23189 -2.93427 5 8 10.54420 + 1 2.49013 -1.71303 5 8 6.93037 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.86130 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.76134 + 1 2 1.66415 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 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8.2106048218E-02 + 8.1324078344E-02 8.0548936882E-02 7.9780494007E-02 7.9018799827E-02 + 7.8263807386E-02 7.7515467909E-02 7.6773730798E-02 7.6038543616E-02 + 7.5309827004E-02 7.4587461980E-02 7.3871494697E-02 7.3161879814E-02 + 7.2458570299E-02 7.1761517420E-02 7.1070670739E-02 7.0385959697E-02 + 6.9707256435E-02 6.9034612435E-02 6.8367984170E-02 6.7707326546E-02 + 6.7052592891E-02 6.6403734949E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.toml new file mode 100644 index 0000000..67abd4b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mn_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.upf new file mode 100644 index 0000000..318b556 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mn.upf @@ -0,0 +1,1558 @@ + + + + Mn_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mn 25.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.47442 -3.15601 5 8 6.16880 + 1 2.47442 -2.00626 5 8 7.85878 + 2 2.11898 -0.24883 5 8 7.59051 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92612 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96832 + 1 2 1.95591 + 2 2 1.09448 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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6.8085421773E-02 6.7377057664E-02 6.6675671874E-02 6.5981196892E-02 + 6.5293435613E-02 6.4612446002E-02 6.3938184047E-02 6.3270591644E-02 + 6.2609608846E-02 6.1955173854E-02 6.1307223002E-02 6.0665580201E-02 + 6.0030276040E-02 5.9401281925E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.toml new file mode 100644 index 0000000..af1b05e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mo_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.upf new file mode 100644 index 0000000..2b97423 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Mo.upf @@ -0,0 +1,1561 @@ + + + + Mo_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mo 42.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.31752 -2.46589 5 8 6.14340 + 1 2.51934 -1.51012 5 8 5.89847 + 2 2.58017 -0.20772 5 8 5.73514 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54485 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.28660 + 1 2 1.55891 + 2 2 1.36726 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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1.1418757686E-01 + 1.1304528757E-01 1.1191377678E-01 1.1079295152E-01 1.0968271577E-01 + 1.0858289449E-01 1.0749334067E-01 1.0641410230E-01 1.0534509659E-01 + 1.0428623798E-01 1.0323743808E-01 1.0219860566E-01 1.0116958341E-01 + 1.0015020954E-01 9.9140541810E-02 9.8140501753E-02 9.7150008314E-02 + 9.6168977836E-02 9.5197324047E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.toml new file mode 100644 index 0000000..d88ec99 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "N_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.upf new file mode 100644 index 0000000..9717170 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/N.upf @@ -0,0 +1,1227 @@ + + + + N_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + N 7.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.60510 -0.68291 5 8 8.23432 + 1 1.51217 -0.26055 5 8 9.22597 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10894 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.24547 + 1 2 2.62189 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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4.7121997609E-03 4.6440289052E-03 4.5768481253E-03 + 4.5106427395E-03 4.4453977254E-03 4.3810706748E-03 4.3176734098E-03 + 4.2551961414E-03 4.1936262246E-03 4.1329507155E-03 4.0731563697E-03 + 4.0142296411E-03 3.9561335025E-03 3.8988752210E-03 3.8424479521E-03 + 3.7868403151E-03 3.7320406643E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.toml new file mode 100644 index 0000000..3771dc3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Na_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.upf new file mode 100644 index 0000000..6d2390c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Na.upf @@ -0,0 +1,1228 @@ + + + + Na_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Na 11.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.46091 -2.08564 5 8 11.34970 + 1 2.29870 -1.05371 5 8 6.70750 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.31220 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.98480 + 1 2 1.02640 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 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1.0460473461E-01 1.0399077383E-01 + 1.0337938530E-01 1.0277059160E-01 1.0216439559E-01 1.0156079948E-01 + 1.0095980487E-01 1.0036141267E-01 9.9765619598E-02 9.9172408746E-02 + 9.8581802394E-02 9.7993801878E-02 9.7408407909E-02 9.6825620574E-02 + 9.6245439330E-02 9.5667861199E-02 9.5092862628E-02 9.4520467726E-02 + 9.3950676505E-02 9.3383488370E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.toml new file mode 100644 index 0000000..a98e1af --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Nb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.upf new file mode 100644 index 0000000..f892c6d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Nb.upf @@ -0,0 +1,1561 @@ + + + + Nb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Nb 41.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.65987 -2.23546 5 8 7.07977 + 1 1.62074 -1.35297 5 8 7.18907 + 2 1.64019 -0.17034 5 8 7.38780 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45576 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.06334 + 1 2 2.08284 + 2 2 1.25266 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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1.2476634638E-01 1.2356731866E-01 + 1.2237885808E-01 1.2120105288E-01 1.2003382528E-01 1.1887709472E-01 + 1.1773077785E-01 1.1659478851E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.toml new file mode 100644 index 0000000..86d4b97 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ne_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.upf new file mode 100644 index 0000000..af23a39 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ne.upf @@ -0,0 +1,1227 @@ + + + + Ne_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ne 10.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.62070 -1.33786 5 8 7.96858 + 1 2.65215 -0.49002 5 8 6.60628 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.62070 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.54861 + 1 2 1.11000 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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4.7210855966E-04 + 4.6271944366E-04 4.5351842717E-04 4.4450179568E-04 4.3566575686E-04 + 4.2700550913E-04 4.1851149627E-04 4.1018724917E-04 4.0202965480E-04 + 3.9403553408E-04 3.8620164158E-04 3.7852466519E-04 3.7099978013E-04 + 3.6361978704E-04 3.5638733832E-04 3.4929972145E-04 3.4235416738E-04 + 3.3554785028E-04 3.2887788726E-04 3.2234000651E-04 3.1592793527E-04 + 3.0964407290E-04 3.0348606402E-04 2.9745150498E-04 2.9153794363E-04 + 2.8574287909E-04 2.8006299590E-04 2.7449189535E-04 2.6903218197E-04 + 2.6368181747E-04 2.5843872243E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.toml new file mode 100644 index 0000000..e583a12 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ni_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.upf new file mode 100644 index 0000000..bf262aa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ni.upf @@ -0,0 +1,1558 @@ + + + + Ni_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ni 28.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.18311 -4.08136 5 8 6.78087 + 1 2.18311 -2.62346 5 8 7.57642 + 2 2.26265 -0.32612 5 8 8.25154 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.86951 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.87398 + 1 2 3.05568 + 2 2 1.27575 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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4.3584325471E-02 4.3092334946E-02 + 4.2605611982E-02 4.2124085210E-02 4.1647773005E-02 4.1176625825E-02 + 4.0710592648E-02 4.0249620967E-02 3.9793656782E-02 3.9342601591E-02 + 3.8896376416E-02 3.8455005321E-02 3.8018442038E-02 3.7586638954E-02 + 3.7159547096E-02 3.6737116132E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.toml new file mode 100644 index 0000000..5d9ba5e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "O_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.upf new file mode 100644 index 0000000..4dba2cd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/O.upf @@ -0,0 +1,1227 @@ + + + + O_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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5.0594687788E-03 4.9768997803E-03 4.8956821190E-03 + 4.8157944869E-03 4.7372150220E-03 4.6599213051E-03 4.5838621307E-03 + 4.5090375337E-03 4.4354374536E-03 4.3630428668E-03 4.2918342606E-03 + 4.2217916304E-03 4.1528822007E-03 4.0850770685E-03 4.0183813155E-03 + 3.9527780072E-03 3.8882497776E-03 3.8247788275E-03 3.7623469216E-03 + 3.7009082742E-03 3.6404704082E-03 3.5810223207E-03 3.5225486012E-03 + 3.4650334570E-03 3.4084607124E-03 3.3528049178E-03 3.2980391006E-03 + 3.2441697846E-03 3.1911833332E-03 3.1390657742E-03 3.0878027987E-03 + 3.0373797587E-03 2.9877641034E-03 2.9389511875E-03 2.8909379581E-03 + 2.8437120887E-03 2.7972609573E-03 2.7515716446E-03 2.7066309326E-03 + 2.6624026263E-03 2.6188968441E-03 2.5761042605E-03 2.5340137731E-03 + 2.4926140192E-03 2.4518933742E-03 2.4118369488E-03 2.3724166399E-03 + 2.3336420418E-03 2.2955034166E-03 2.2579907985E-03 2.2210939931E-03 + 2.1848025759E-03 2.1491007974E-03 2.1139679998E-03 2.0794109580E-03 + 2.0454209566E-03 2.0119890803E-03 1.9791062132E-03 1.9467630375E-03 + 1.9149447857E-03 1.8836339902E-03 1.8528364927E-03 1.8225445192E-03 + 1.7927501202E-03 1.7634451708E-03 1.7346213692E-03 1.7062663468E-03 + 1.6783624620E-03 1.6509161204E-03 1.6239204100E-03 1.5973682657E-03 + 1.5712524689E-03 1.5455656462E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.toml new file mode 100644 index 0000000..ba2b8b5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Os_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.upf new file mode 100644 index 0000000..541dcd7 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Os.upf @@ -0,0 +1,1894 @@ + + + + Os_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Os 76.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74644 -3.36448 5 8 7.69317 + 1 1.85377 -1.86833 5 8 7.25952 + 2 1.49557 -0.22987 5 8 7.69456 + 3 2.58887 0.25270 5 8 4.79818 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19228 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.13859 + 1 2 1.82169 + 2 2 0.80862 + 3 2 1.22985 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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5.4225627285E-02 + 5.3567719657E-02 5.2917490673E-02 5.2274777431E-02 5.1639633580E-02 + 5.1011979703E-02 5.0391734228E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.toml new file mode 100644 index 0000000..b58169a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "P_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.upf new file mode 100644 index 0000000..4244299 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/P.upf @@ -0,0 +1,1228 @@ + + + + P_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + P 15.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49885 -0.51336 5 8 6.79891 + 1 1.83252 -0.20237 5 8 9.63124 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.09720 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.26829 + 1 2 2.62081 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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3.6112822187E-02 + 3.5672820113E-02 3.5238130397E-02 3.4808687631E-02 3.4384405057E-02 + 3.3965124804E-02 3.3550902490E-02 3.3141682462E-02 3.2737407540E-02 + 3.2338019004E-02 3.1943456593E-02 3.1553639308E-02 3.1168421448E-02 + 3.0787855777E-02 3.0411891101E-02 3.0040474842E-02 2.9673553042E-02 + 2.9311070346E-02 2.8952961063E-02 2.8599070835E-02 2.8249458990E-02 + 2.7904078578E-02 2.7562881410E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.toml new file mode 100644 index 0000000..cc7de86 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.upf new file mode 100644 index 0000000..fd57974 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pb.upf @@ -0,0 +1,1895 @@ + + + + Pb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pb 82.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.55686 -0.44247 5 8 3.96156 + 1 3.59954 -0.12854 5 8 3.58114 + 2 3.31119 -0.77825 5 8 6.04705 + 3 3.59954 0.26797 5 8 5.62297 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.90401 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.14841 + 1 2 1.10423 + 2 2 1.17152 + 3 2 1.22641 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 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1.3960589421E-01 1.3836361279E-01 1.3713229976E-01 1.3591185326E-01 + 1.3470209613E-01 1.3350285959E-01 1.3231419878E-01 1.3113602673E-01 + 1.2996825320E-01 1.2881078468E-01 1.2766352438E-01 1.2652624627E-01 + 1.2539891080E-01 1.2428151497E-01 1.2317397617E-01 1.2207620880E-01 + 1.2098812426E-01 1.1990963089E-01 1.1884047483E-01 1.1778070222E-01 + 1.1673027168E-01 1.1568910508E-01 1.1465712153E-01 1.1363423736E-01 + 1.1262036611E-01 1.1161524437E-01 1.1061896471E-01 1.0963146588E-01 + 1.0865267425E-01 1.0768251367E-01 1.0672090540E-01 1.0576776817E-01 + 1.0482284482E-01 1.0388623962E-01 1.0295788817E-01 1.0203772133E-01 + 1.0112566764E-01 1.0022165328E-01 9.9325602076E-02 9.8437276951E-02 + 9.7556763287E-02 9.6684008341E-02 9.5818947412E-02 9.4961513659E-02 + 9.4111638087E-02 9.3269249536E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.toml new file mode 100644 index 0000000..1504b32 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pd_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.upf new file mode 100644 index 0000000..17acc51 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pd.upf @@ -0,0 +1,1561 @@ + + + + Pd_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pd 46.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.44164 -3.40292 5 8 5.62509 + 1 2.41269 -2.13844 5 8 5.81435 + 2 2.24604 -0.35620 5 8 6.62505 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.41052 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.20303 + 1 2 2.09163 + 2 2 1.16310 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 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1.0855121028E-01 1.0738581434E-01 1.0623241226E-01 1.0509088767E-01 + 1.0396112004E-01 1.0284288286E-01 1.0173604684E-01 1.0064062601E-01 + 9.9556515856E-02 9.8483608058E-02 9.7421790487E-02 9.6370940923E-02 + 9.5330746977E-02 9.4301312551E-02 9.3282540648E-02 9.2274330794E-02 + 9.1276579016E-02 9.0289177827E-02 8.9311913294E-02 8.8344689315E-02 + 8.7387512917E-02 8.6440291206E-02 8.5502928084E-02 8.4575324234E-02 + 8.3657377100E-02 8.2748806314E-02 8.1849684300E-02 8.0959940753E-02 + 8.0079487134E-02 7.9208231960E-02 7.8346080789E-02 7.7492890618E-02 + 7.6648474430E-02 7.5812889911E-02 7.4986055741E-02 7.4167887913E-02 + 7.3358299716E-02 7.2557201721E-02 7.1764414896E-02 7.0979852392E-02 + 7.0203528095E-02 6.9435365097E-02 6.8675284025E-02 6.7923203027E-02 + 6.7179037759E-02 6.6442590856E-02 6.5713838975E-02 6.4992768857E-02 + 6.4279308062E-02 6.3573381892E-02 6.2874913381E-02 6.2183823281E-02 + 6.1499911364E-02 6.0823184752E-02 6.0153618511E-02 5.9491144675E-02 + 5.8835693212E-02 5.8187192013E-02 5.7545566887E-02 5.6910628192E-02 + 5.6282384288E-02 5.5660812459E-02 5.5045849166E-02 5.4437428987E-02 + 5.3835484607E-02 5.3239946804E-02 5.2650648277E-02 5.2067573024E-02 + 5.1490712705E-02 5.0920008133E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.toml new file mode 100644 index 0000000..017172d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pt_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.upf new file mode 100644 index 0000000..1dcc9c0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Pt.upf @@ -0,0 +1,1894 @@ + + + + Pt_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pt 78.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.32041 -3.84261 5 8 7.09026 + 1 2.32041 -2.15331 5 8 6.90276 + 2 2.21230 -0.29566 5 8 6.72730 + 3 3.01673 0.19775 5 8 5.51061 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.42287 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.60366 + 1 2 2.11067 + 2 2 1.75768 + 3 2 1.52628 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 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4.0249985300E-02 3.9736003382E-02 + 3.9228441823E-02 3.8727224803E-02 3.8232274547E-02 3.7743511304E-02 + 3.7260759746E-02 3.6783970787E-02 3.6313146909E-02 3.5848220291E-02 + 3.5389121353E-02 3.4935778752E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.toml new file mode 100644 index 0000000..b8a16f5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.upf new file mode 100644 index 0000000..3d04a4a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rb.upf @@ -0,0 +1,1560 @@ + + + + Rb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rb 37.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.18390 -1.17207 5 8 5.07318 + 1 2.99956 -0.58667 5 8 5.66455 + 2 2.89411 0.16049 5 8 6.12562 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.39126 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09006 + 1 2 1.19211 + 2 2 1.22508 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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1.8215100230E-01 1.8151239978E-01 1.8087360730E-01 1.8023464129E-01 + 1.7959549777E-01 1.7895620929E-01 1.7831680059E-01 1.7767729040E-01 + 1.7703769719E-01 1.7639803920E-01 1.7575833438E-01 1.7511858102E-01 + 1.7447881664E-01 1.7383906280E-01 1.7319933920E-01 1.7255966529E-01 + 1.7192006034E-01 1.7128054332E-01 1.7064111634E-01 1.7000181629E-01 + 1.6936266385E-01 1.6872367925E-01 1.6808488251E-01 1.6744629342E-01 + 1.6680793157E-01 1.6616980334E-01 1.6553194183E-01 1.6489436808E-01 + 1.6425710247E-01 1.6362016515E-01 1.6298357608E-01 1.6234735502E-01 + 1.6171151239E-01 1.6107607613E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.toml new file mode 100644 index 0000000..08a5eb1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Re_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.upf new file mode 100644 index 0000000..f7ddae4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Re.upf @@ -0,0 +1,1894 @@ + + + + Re_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Re 75.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99393 -3.13294 5 8 7.07691 + 1 2.06658 -1.72761 5 8 6.99225 + 2 1.79096 -0.19723 5 8 7.20092 + 3 2.62339 0.16818 5 8 5.49434 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19385 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.91452 + 1 2 1.67916 + 2 2 1.16185 + 3 2 1.28210 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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7.0346365328E-02 6.9526354726E-02 + 6.8715469970E-02 6.7913706039E-02 6.7120971256E-02 6.6337171333E-02 + 6.5562209358E-02 6.4795985780E-02 6.4038289271E-02 6.3289037808E-02 + 6.2548245854E-02 6.1815828315E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.toml new file mode 100644 index 0000000..cf0d4c5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rh_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.upf new file mode 100644 index 0000000..e98b1dc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Rh.upf @@ -0,0 +1,1561 @@ + + + + Rh_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rh 45.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40816 -3.16433 5 8 5.70251 + 1 2.55616 -1.97988 5 8 5.59007 + 2 2.58683 -0.31897 5 8 5.53303 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53047 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96888 + 1 2 1.93145 + 2 2 1.61536 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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6.9314762077E-02 6.8564096876E-02 6.7821241525E-02 + 6.7086117253E-02 6.6358642970E-02 6.5638594148E-02 6.4926017296E-02 + 6.4220869563E-02 6.3523081433E-02 6.2832581291E-02 6.2149295417E-02 + 6.1473147969E-02 6.0803937009E-02 6.0141685150E-02 5.9486363948E-02 + 5.8837908491E-02 5.8196251953E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.toml new file mode 100644 index 0000000..895dd51 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ru_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.upf new file mode 100644 index 0000000..61b4404 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ru.upf @@ -0,0 +1,1561 @@ + + + + Ru_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ru 44.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58325 -2.92914 5 8 5.63432 + 1 2.52236 -1.82267 5 8 5.80226 + 2 2.61425 -0.28187 5 8 5.77581 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52836 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.73849 + 1 2 2.00836 + 2 2 1.58175 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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8.0019491134E-02 7.9169757687E-02 7.8328663501E-02 + 7.7496121232E-02 7.6671920335E-02 7.5856041822E-02 7.5048473160E-02 + 7.4249139390E-02 7.3457963229E-02 7.2674865050E-02 7.1899762881E-02 + 7.1132467129E-02 7.0372939362E-02 6.9621179335E-02 6.8877116816E-02 + 6.8140679445E-02 6.7411792721E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.toml new file mode 100644 index 0000000..c765065 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "S_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.upf new file mode 100644 index 0000000..a3e57cd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/S.upf @@ -0,0 +1,1228 @@ + + + + S_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + S 16.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.76847 -0.63416 5 8 6.15953 + 1 1.80194 -0.25757 5 8 8.33071 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.88087 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.24422 + 1 2 1.56790 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.9753751660E-02 + 1.9478142351E-02 1.9206234076E-02 1.8938086463E-02 1.8673652846E-02 + 1.8412884888E-02 1.8155733043E-02 1.7902146555E-02 1.7652069816E-02 + 1.7405356682E-02 1.7162061279E-02 1.6922140676E-02 1.6685550870E-02 + 1.6452246782E-02 1.6222182252E-02 1.5995310032E-02 1.5771488970E-02 + 1.5550772064E-02 1.5333121097E-02 1.5118496145E-02 1.4906856322E-02 + 1.4698159781E-02 1.4492363704E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.toml new file mode 100644 index 0000000..6577472 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.upf new file mode 100644 index 0000000..6688815 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sb.upf @@ -0,0 +1,1561 @@ + + + + Sb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sb 51.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.11246 -0.47153 5 8 3.54079 + 1 2.86313 -0.17743 5 8 4.56321 + 2 2.96744 -1.23138 5 8 5.50179 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.57694 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.26137 + 1 2 0.32879 + 2 2 1.35903 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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1.0377351649E-01 1.0264206634E-01 1.0152275081E-01 + 1.0041543967E-01 9.9319998700E-02 9.8236063180E-02 9.7163718135E-02 + 9.6102879014E-02 9.5053430577E-02 9.4015254005E-02 9.2988226874E-02 + 9.1972195525E-02 9.0966846818E-02 8.9972291279E-02 8.8988424092E-02 + 8.8015137190E-02 8.7052319235E-02 8.6099855600E-02 8.5157570173E-02 + 8.4225233326E-02 8.3302921535E-02 8.2390536813E-02 8.1487978205E-02 + 8.0595141777E-02 7.9711920598E-02 7.8838137325E-02 7.7973601117E-02 + 7.7118374738E-02 7.6272366924E-02 7.5435483710E-02 7.4607628421E-02 + 7.3788701652E-02 7.2978543214E-02 7.2176961743E-02 7.1384024378E-02 + 7.0599646418E-02 6.9823740711E-02 6.9056217639E-02 6.8296985105E-02 + 6.7545915860E-02 6.6802784233E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.toml new file mode 100644 index 0000000..c0093c5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sc_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.upf new file mode 100644 index 0000000..4670e1e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sc.upf @@ -0,0 +1,1558 @@ + + + + Sc_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sc 21.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.91081 -2.02265 5 8 3.57171 + 1 2.94574 -1.23568 5 8 6.69226 + 2 2.37654 -0.11882 5 8 6.43528 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91733 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.86892 + 1 2 1.41496 + 2 2 0.23043 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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1.6133552358E-01 + 1.5998818070E-01 1.5865066774E-01 1.5732285067E-01 1.5600470306E-01 + 1.5469623525E-01 1.5339740054E-01 1.5210814975E-01 1.5082843124E-01 + 1.4955819088E-01 1.4829729015E-01 1.4704570847E-01 1.4580345280E-01 + 1.4457047577E-01 1.4334672765E-01 1.4213215641E-01 1.4092670762E-01 + 1.3973025033E-01 1.3854274678E-01 1.3736421200E-01 1.3619459853E-01 + 1.3503385669E-01 1.3388193462E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.toml new file mode 100644 index 0000000..430dacc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Se_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.upf new file mode 100644 index 0000000..01949b2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Se.upf @@ -0,0 +1,1558 @@ + + + + Se_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Se 34.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.57140 -0.63530 5 8 4.65254 + 1 2.69707 -0.23929 5 8 4.06948 + 2 2.57140 0.07681 5 8 4.64417 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.48101 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.80129 + 1 2 1.00032 + 2 2 0.64734 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 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3.6191732262E-02 3.5714793179E-02 + 3.5244024224E-02 3.4779236919E-02 3.4320491967E-02 3.3867717981E-02 + 3.3420841645E-02 3.2979787704E-02 3.2544478949E-02 3.2114789266E-02 + 3.1690586600E-02 3.1271909259E-02 3.0858691569E-02 3.0450866124E-02 + 3.0048363774E-02 2.9651113615E-02 2.9258991148E-02 2.8871890500E-02 + 2.8489841247E-02 2.8112783176E-02 2.7740654517E-02 2.7373391935E-02 + 2.7010930524E-02 2.6653158895E-02 2.6299971796E-02 2.5951401748E-02 + 2.5607393723E-02 2.5267891299E-02 2.4932836651E-02 2.4602170545E-02 + 2.4275804139E-02 2.3953611713E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.toml new file mode 100644 index 0000000..675b035 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Si_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.upf new file mode 100644 index 0000000..911dc4d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Si.upf @@ -0,0 +1,1228 @@ + + + + Si_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.1844649046E-01 + 1.1722185305E-01 1.1600961490E-01 1.1480988514E-01 1.1362254567E-01 + 1.1244747386E-01 1.1128454252E-01 1.1013361985E-01 1.0899438532E-01 + 1.0786687001E-01 1.0675100218E-01 1.0564666745E-01 1.0455374727E-01 + 1.0347211885E-01 1.0240153438E-01 1.0134190575E-01 1.0029322413E-01 + 9.9255383231E-02 9.8228272939E-02 9.7211779280E-02 9.6205738671E-02 + 9.5209921903E-02 9.4224391716E-02 9.3249049703E-02 9.2283793952E-02 + 9.1328519020E-02 9.0383115919E-02 8.9447315106E-02 8.8521139658E-02 + 8.7604537370E-02 8.6697414241E-02 8.5799673049E-02 8.4911213329E-02 + 8.4031872982E-02 8.3161481377E-02 8.2300083224E-02 8.1447592112E-02 + 8.0603918686E-02 7.9768970636E-02 7.8942652678E-02 7.8124734992E-02 + 7.7315217146E-02 7.6514067040E-02 7.5721202817E-02 7.4936539921E-02 + 7.4159991092E-02 7.3391451531E-02 7.2630690521E-02 7.1877788724E-02 + 7.1132671382E-02 7.0395261286E-02 6.9665478760E-02 6.8943241650E-02 + 6.8228407339E-02 6.7520848622E-02 6.6820601369E-02 6.6127595294E-02 + 6.5441757866E-02 6.4763014302E-02 6.4091287554E-02 6.3426414155E-02 + 6.2768335464E-02 6.2117058079E-02 6.1472516171E-02 6.0834641868E-02 + 6.0203365237E-02 5.9578614280E-02 5.8960219478E-02 5.8348159215E-02 + 5.7742425333E-02 5.7142956410E-02 5.6549689157E-02 5.5962558410E-02 + 5.5381497121E-02 5.4806342437E-02 5.4237082048E-02 5.3673706048E-02 + 5.3116157327E-02 5.2564377073E-02 5.2018304769E-02 5.1477878181E-02 + 5.0942952065E-02 5.0413499378E-02 4.9889519793E-02 4.9370960385E-02 + 4.8857766686E-02 4.8349882671E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.toml new file mode 100644 index 0000000..7119de6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sn_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.upf new file mode 100644 index 0000000..39d8d4d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sn.upf @@ -0,0 +1,1561 @@ + + + + Sn_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sn 50.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.95543 -0.38768 5 8 3.72712 + 1 2.88576 -0.13576 5 8 3.84590 + 2 2.53090 -0.94957 5 8 6.52180 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.60848 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.74228 + 1 2 0.77394 + 2 2 1.47265 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 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1.1551080498E-01 + 1.1441545979E-01 1.1333042555E-01 1.1225550755E-01 1.1119057713E-01 + 1.1013566901E-01 1.0909069588E-01 1.0805556745E-01 1.0703019042E-01 + 1.0601446846E-01 1.0500818370E-01 1.0401128376E-01 1.0302377053E-01 + 1.0204556164E-01 1.0107657196E-01 1.0011671359E-01 9.9165895876E-02 + 9.8223896253E-02 9.7290699518E-02 9.6366292988E-02 9.5450599253E-02 + 9.4543538378E-02 9.3645027891E-02 9.2754982767E-02 9.1873191989E-02 + 9.0999642605E-02 9.0134323907E-02 8.9277163429E-02 8.8428086394E-02 + 8.7587015697E-02 8.6753871900E-02 8.5928469793E-02 8.5110767880E-02 + 8.4300772017E-02 8.3498414618E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.toml new file mode 100644 index 0000000..a6efd7f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.upf new file mode 100644 index 0000000..fe17deb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Sr.upf @@ -0,0 +1,1560 @@ + + + + Sr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sr 38.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.81795 -1.50306 5 8 5.13478 + 1 2.68665 -0.83870 5 8 6.02350 + 2 2.38455 0.14052 5 8 6.40996 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.99388 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.37348 + 1 2 1.67324 + 2 2 1.13361 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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2.5513229392E-01 2.5346361450E-01 2.5180233198E-01 + 2.5014846770E-01 2.4850204135E-01 2.4686307106E-01 2.4523157329E-01 + 2.4360754011E-01 2.4199099652E-01 2.4038197213E-01 2.3878048146E-01 + 2.3718653743E-01 2.3560015134E-01 2.3402133284E-01 2.3245006299E-01 + 2.3088636202E-01 2.2933025587E-01 2.2778175294E-01 2.2624085998E-01 + 2.2470758217E-01 2.2318192301E-01 2.2166385744E-01 2.2015339281E-01 + 2.1865055615E-01 2.1715535038E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.toml new file mode 100644 index 0000000..d1af850 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ta_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.upf new file mode 100644 index 0000000..7d42006 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ta.upf @@ -0,0 +1,1893 @@ + + + + Ta_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ta 73.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.25368 -2.68280 5 8 7.29305 + 1 2.17446 -1.44789 5 8 7.39495 + 2 2.02427 -0.13196 5 8 7.64984 + 3 2.96514 -0.90787 5 8 7.18998 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84003 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.48279 + 1 2 1.39677 + 2 2 0.97855 + 3 2 1.16935 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 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1.0376696545E-01 1.0268567598E-01 + 1.0161511472E-01 1.0055518541E-01 9.9505788848E-02 9.8466822845E-02 + 9.7438044781E-02 9.6419417265E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.toml new file mode 100644 index 0000000..2fed26d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tc_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.upf new file mode 100644 index 0000000..e896b1b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tc.upf @@ -0,0 +1,1561 @@ + + + + Tc_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tc 43.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.43158 -2.69665 5 8 5.83969 + 1 2.58101 -1.66632 5 8 5.61871 + 2 2.67505 -0.24483 5 8 5.54900 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56390 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.51131 + 1 2 2.13740 + 2 2 1.45895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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8.4508012122E-02 + 8.3627991235E-02 8.2756699551E-02 8.1894062706E-02 8.1040003979E-02 + 8.0194444280E-02 7.9357302142E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.toml new file mode 100644 index 0000000..8ed0294 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Te_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.upf new file mode 100644 index 0000000..d77f13c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Te.upf @@ -0,0 +1,1561 @@ + + + + Te_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Te 52.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.01641 -0.55523 5 8 3.76267 + 1 2.91037 -0.21878 5 8 4.24861 + 2 2.61411 -1.53072 5 8 6.79121 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54661 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.93379 + 1 2 0.68596 + 2 2 1.59744 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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7.7269748277E-02 7.6319480628E-02 7.5380699415E-02 7.4453263450E-02 + 7.3536925784E-02 7.2631485522E-02 7.1736989697E-02 7.0853317512E-02 + 6.9980344709E-02 6.9117943551E-02 6.8265982800E-02 6.7424184199E-02 + 6.6592460245E-02 6.5770810538E-02 6.4959122966E-02 6.4157282289E-02 + 6.3365170114E-02 6.2582664885E-02 6.1809481416E-02 6.1045592775E-02 + 6.0290975342E-02 5.9545525438E-02 5.8809136555E-02 5.8081699339E-02 + 5.7363101577E-02 5.6653071659E-02 5.5951597733E-02 5.5258654195E-02 + 5.4574145495E-02 5.3897973524E-02 5.3230037608E-02 5.2570234493E-02 + 5.1918323346E-02 5.1274268826E-02 5.0638061414E-02 5.0009613336E-02 + 4.9388834518E-02 4.8775632569E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.toml new file mode 100644 index 0000000..a0c1e17 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ti_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.upf new file mode 100644 index 0000000..2c34f4c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Ti.upf @@ -0,0 +1,1558 @@ + + + + Ti_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ti 22.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46607 -2.30174 5 8 3.75809 + 1 2.32329 -1.42811 5 8 6.54321 + 2 2.26852 -0.15651 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64387 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.13758 + 1 2 2.12460 + 2 2 1.17895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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1.2449414039E-01 1.2336371725E-01 1.2224264849E-01 1.2113087082E-01 + 1.2002831848E-01 1.1893492314E-01 1.1785047658E-01 1.1677504422E-01 + 1.1570858307E-01 1.1465103380E-01 1.1360233473E-01 1.1256242186E-01 + 1.1153122878E-01 1.1050856147E-01 1.0949446344E-01 1.0848890355E-01 + 1.0749182426E-01 1.0650316589E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.toml new file mode 100644 index 0000000..53b72f1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tl_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.upf new file mode 100644 index 0000000..1f90945 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Tl.upf @@ -0,0 +1,1895 @@ + + + + Tl_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tl 81.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.31232 -0.35082 5 8 4.13746 + 1 3.64398 -0.08711 5 8 3.85498 + 2 3.15798 -0.56910 5 8 6.35778 + 3 3.35206 0.26572 5 8 6.11072 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.73680 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.28166 + 1 2 0.90266 + 2 2 1.15958 + 3 2 1.22937 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 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1.1079437151E-01 1.0993516987E-01 1.0908314653E-01 + 1.0823820492E-01 1.0740037610E-01 1.0656959580E-01 1.0574579747E-01 + 1.0492891231E-01 1.0411886922E-01 1.0331549729E-01 1.0251877192E-01 + 1.0172869280E-01 1.0094520013E-01 1.0016823202E-01 9.9397724557E-02 + 9.8633611691E-02 9.7875715758E-02 9.7124051543E-02 9.6378602360E-02 + 9.5639312743E-02 9.4906125341E-02 9.4178980906E-02 9.3457818284E-02 + 9.2742465697E-02 9.2032949126E-02 9.1329248787E-02 9.0631313386E-02 + 8.9939089906E-02 8.9252523603E-02 8.8571557991E-02 8.7896037932E-02 + 8.7225976426E-02 8.6561362039E-02 8.5902147467E-02 8.5248283840E-02 + 8.4599720707E-02 8.3956406030E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.toml new file mode 100644 index 0000000..04e2e28 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "V_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.upf new file mode 100644 index 0000000..5ba4c9b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/V.upf @@ -0,0 +1,1558 @@ + + + + V_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + V 23.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.72984 -2.58111 5 8 6.72517 + 1 1.97239 -1.61849 5 8 8.52961 + 2 2.02001 -0.18980 5 8 7.57582 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.70933 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.40830 + 1 2 2.30431 + 2 2 1.10604 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 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8.8873551681E-02 8.8012239220E-02 + 8.7158691014E-02 8.6312866546E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.toml new file mode 100644 index 0000000..7fc1144 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "W_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.upf new file mode 100644 index 0000000..b486618 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/W.upf @@ -0,0 +1,1893 @@ + + + + W_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + W 74.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.14508 -2.90589 5 8 7.75777 + 1 2.19687 -1.58765 5 8 7.39083 + 2 1.90387 -0.16465 5 8 8.12535 + 3 3.03164 -1.22033 5 8 7.15988 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64995 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.69594 + 1 2 1.53763 + 2 2 1.03812 + 3 2 1.31707 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 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9.9304377801E-02 9.8209360912E-02 + 9.7125894531E-02 9.6053871134E-02 9.4993179832E-02 9.3943706352E-02 + 9.2905333024E-02 9.1877764206E-02 9.0861007957E-02 8.9855027513E-02 + 8.8859721651E-02 8.7874986066E-02 8.6900713354E-02 8.5936793000E-02 + 8.4982946643E-02 8.4039178732E-02 8.3105458479E-02 8.2181690997E-02 + 8.1267778580E-02 8.0363620689E-02 7.9469113941E-02 7.8584014840E-02 + 7.7708286539E-02 7.6841922133E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.toml new file mode 100644 index 0000000..8803d60 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Xe_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.upf new file mode 100644 index 0000000..716e04d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Xe.upf @@ -0,0 +1,1561 @@ + + + + Xe_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Xe 54.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.23389 -0.72551 5 8 5.37676 + 1 3.27269 -0.30261 5 8 5.42791 + 2 2.57807 -2.18230 5 8 6.51609 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.45795 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.17359 + 1 2 0.94950 + 2 2 2.44771 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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3.4021239343E-02 + 3.3514003924E-02 3.3014239500E-02 3.2521840568E-02 3.2036699064E-02 + 3.1558704352E-02 3.1087572613E-02 3.0623337984E-02 3.0165949274E-02 + 2.9715312880E-02 2.9271332931E-02 2.8833911279E-02 2.8402947489E-02 + 2.7978173180E-02 2.7559637668E-02 2.7147288019E-02 2.6741039424E-02 + 2.6340805061E-02 2.5946496085E-02 2.5558021619E-02 2.5175143183E-02 + 2.4797891109E-02 2.4426226651E-02 2.4060073227E-02 2.3699352470E-02 + 2.3343984220E-02 2.2993886518E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.toml new file mode 100644 index 0000000..03ac6d6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Y_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.upf new file mode 100644 index 0000000..234a6ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Y.upf @@ -0,0 +1,1561 @@ + + + + Y_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Y 39.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29586 -1.76377 5 8 5.62847 + 1 2.08690 -1.02592 5 8 6.34430 + 2 1.85223 -0.09245 5 8 7.02374 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61300 + 1 2 1.58450 + 2 2 1.34808 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + 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2.1319116113E-01 2.1149921405E-01 + 2.0981860582E-01 2.0814931628E-01 2.0649130438E-01 2.0484452627E-01 + 2.0320893531E-01 2.0158448207E-01 1.9997099570E-01 1.9836853623E-01 + 1.9677707930E-01 1.9519658120E-01 1.9362699556E-01 1.9206827334E-01 + 1.9052036280E-01 1.8898309751E-01 1.8745651761E-01 1.8594060684E-01 + 1.8443531967E-01 1.8294060800E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.toml new file mode 100644 index 0000000..e68866b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zn_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.upf new file mode 100644 index 0000000..7b0ae2c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zn.upf @@ -0,0 +1,1558 @@ + + + + Zn_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zn 30.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.96594 -4.74920 5 8 6.06305 + 1 2.06202 -3.06498 5 8 7.61952 + 2 2.06202 -0.37265 5 8 7.96873 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68354 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.52948 + 1 2 3.02399 + 2 2 0.66314 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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3.2189359440E-02 3.1809120738E-02 3.1433113659E-02 3.1061378424E-02 + 3.0693881349E-02 3.0330578940E-02 2.9971426475E-02 2.9616378001E-02 + 2.9265386324E-02 2.8918322028E-02 2.8575210378E-02 2.8236026921E-02 + 2.7900731272E-02 2.7569281932E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.toml new file mode 100644 index 0000000..f53e9ac --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.upf b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.upf new file mode 100644 index 0000000..00b03d6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/Zr.upf @@ -0,0 +1,1561 @@ + + + + Zr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zr 40.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49215 -2.00302 5 8 5.48929 + 1 1.89419 -1.19294 5 8 7.16220 + 2 2.18569 -0.13226 5 8 6.42328 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.51006 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.83987 + 1 2 1.98432 + 2 2 1.46036 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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1.7893046036E-01 1.7734805756E-01 + 1.7577823407E-01 1.7422090675E-01 1.7267585465E-01 1.7114308274E-01 + 1.6962257583E-01 1.6811426118E-01 1.6661806287E-01 1.6513390176E-01 + 1.6366169545E-01 1.6220122013E-01 1.6075249074E-01 1.5931548782E-01 + 1.5789013951E-01 1.5647637093E-01 1.5507410415E-01 1.5368325822E-01 + 1.5230362292E-01 1.5093519065E-01 1.4957795379E-01 1.4823184192E-01 + 1.4689678180E-01 1.4557269735E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/meta.toml b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/meta.toml new file mode 100644 index 0000000..5be28e6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_0.canonical.upf/meta.toml @@ -0,0 +1,10 @@ +functional = "pbe" +collection = "sg15" +program = "oncvpsp2" +extension = "upf" +extra = ["canonical"] +sg_suffix = "ONCV_PBE-1.0" +extracted_on = "2026-03-10T08:37:30.035" +version = "1.0" +type = "nc" +relativistic = "sr" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.toml new file mode 100644 index 0000000..6f7e0e3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ag_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.upf new file mode 100644 index 0000000..eb98b5f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ag.upf @@ -0,0 +1,1561 @@ + + + + Ag_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ag 47.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66052 -3.64546 5 8 5.98964 + 1 2.56699 -2.29873 5 8 6.43182 + 2 2.47676 -0.39359 5 8 7.30643 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53696 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.44141 + 1 2 2.25356 + 2 2 1.49541 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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5.6419328303E-02 5.5790504729E-02 5.5168430985E-02 + 5.4553035144E-02 5.3944188524E-02 5.3341783453E-02 5.2745851733E-02 + 5.2156331750E-02 5.1573160033E-02 5.0996271245E-02 5.0425598173E-02 + 4.9861021810E-02 4.9302436364E-02 4.8749875358E-02 4.8203281301E-02 + 4.7662595008E-02 4.7127755593E-02 4.6598700458E-02 4.6075331083E-02 + 4.5557520483E-02 4.5045314586E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.toml new file mode 100644 index 0000000..a8af355 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Al_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.upf new file mode 100644 index 0000000..c2215b2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Al.upf @@ -0,0 +1,1229 @@ + + + + Al_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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7.9286754644E-02 7.8589164292E-02 7.7897813190E-02 7.7212554420E-02 + 7.6533446468E-02 7.5860437783E-02 7.5193475091E-02 7.4532503386E-02 + 7.3877465923E-02 7.3228291074E-02 7.2584818662E-02 7.1947115361E-02 + 7.1315132942E-02 7.0688821596E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.toml new file mode 100644 index 0000000..486001c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ar_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.upf new file mode 100644 index 0000000..00f6871 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ar.upf @@ -0,0 +1,1229 @@ + + + + Ar_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ar 18.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.67516 -0.89253 5 8 7.97831 + 1 1.78325 -0.37741 5 8 7.45116 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40476 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.88095 + 1 2 3.20739 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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5.4232936975E-03 5.3298947176E-03 + 5.2381045673E-03 5.1478867884E-03 5.0591696205E-03 4.9719787064E-03 + 4.8862900562E-03 4.8020791409E-03 4.7193208899E-03 4.6379896881E-03 + 4.5580513915E-03 4.4794443569E-03 4.4021911038E-03 4.3262703210E-03 + 4.2516602276E-03 4.1783385699E-03 4.1062826199E-03 4.0354644755E-03 + 3.9658232769E-03 3.8973825244E-03 3.8301233522E-03 3.7640264854E-03 + 3.6990722379E-03 3.6352405105E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.toml new file mode 100644 index 0000000..7502bbe --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "As_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.upf new file mode 100644 index 0000000..6fc4ad0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/As.upf @@ -0,0 +1,1559 @@ + + + + As_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + As 33.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.94957 -0.53265 5 8 4.03745 + 1 2.01365 -0.19091 5 8 6.31532 + 2 2.94957 0.08462 5 8 4.23486 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56744 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.51497 + 1 2 1.24958 + 2 2 2.05880 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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4.6431910470E-02 + 4.5892960726E-02 4.5360175740E-02 4.4833489746E-02 4.4312835126E-02 + 4.3798142399E-02 4.3289340209E-02 4.2786233974E-02 4.2288861083E-02 + 4.1797184773E-02 4.1311144266E-02 4.0830677109E-02 4.0355719160E-02 + 3.9886204583E-02 3.9421960568E-02 3.8963003825E-02 3.8509310471E-02 + 3.8060824517E-02 3.7617488457E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.toml new file mode 100644 index 0000000..774eea5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Au_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.upf new file mode 100644 index 0000000..b7cc2ba --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Au.upf @@ -0,0 +1,1894 @@ + + + + Au_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Au 79.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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3.3355908492E-02 3.2921661906E-02 3.2492962750E-02 3.2069728555E-02 + 3.1651755665E-02 3.1239121104E-02 3.0831763822E-02 3.0429621189E-02 + 3.0032628996E-02 2.9640721439E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.toml new file mode 100644 index 0000000..2d88522 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "B_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.upf new file mode 100644 index 0000000..dbc60f3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/B.upf @@ -0,0 +1,1227 @@ + + + + B_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + B 5.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.77019 -0.34703 5 8 8.06008 + 1 1.90153 -0.13255 5 8 7.08856 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.37794 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.76885 + 1 2 1.77366 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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2.1035188479E-02 2.0805686313E-02 2.0578746240E-02 2.0354307130E-02 + 2.0132333915E-02 1.9912835769E-02 1.9695786416E-02 1.9481158852E-02 + 1.9268925336E-02 1.9059057394E-02 1.8851503387E-02 1.8646220009E-02 + 1.8443221612E-02 1.8242484074E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.toml new file mode 100644 index 0000000..04b93c9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ba_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.upf new file mode 100644 index 0000000..89dfa5c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ba.upf @@ -0,0 +1,1893 @@ + + + + Ba_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ba 56.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.93784 -1.19126 5 8 4.58118 + 1 2.93784 -0.64624 5 8 4.80909 + 2 2.97309 -0.04970 5 8 5.73962 + 3 2.54602 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31429 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.08879 + 1 2 1.60356 + 2 2 1.83660 + 3 2 1.30997 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 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2.6235760252E-01 2.6109611588E-01 + 2.5983789440E-01 2.5858290833E-01 2.5733122533E-01 2.5608286189E-01 + 2.5483783350E-01 2.5359615463E-01 2.5235783873E-01 2.5112288775E-01 + 2.4989128047E-01 2.4866307779E-01 2.4743829590E-01 2.4621694999E-01 + 2.4499905429E-01 2.4378462206E-01 2.4257365801E-01 2.4136613884E-01 + 2.4016212347E-01 2.3896162741E-01 2.3776466522E-01 2.3657125052E-01 + 2.3538139599E-01 2.3419511233E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.toml new file mode 100644 index 0000000..63eb6d0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Be_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.upf new file mode 100644 index 0000000..5703614 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Be.upf @@ -0,0 +1,1226 @@ + + + + Be_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Be 4.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34873 -3.90326 5 8 7.76179 + 1 1.89489 0.27661 5 8 7.99088 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.03128 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69710 + 1 2 2.43154 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 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3.6209866796E-02 3.5805863632E-02 3.5406094675E-02 + 3.5010567514E-02 3.4619243249E-02 3.4232081769E-02 3.3849041745E-02 + 3.3470080627E-02 3.3095109556E-02 3.2724091678E-02 3.2357033039E-02 + 3.1993897021E-02 3.1634645897E-02 3.1279240824E-02 3.0927641841E-02 + 3.0579769780E-02 3.0235579358E-02 2.9895082114E-02 2.9558243719E-02 + 2.9225028829E-02 2.8895401081E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.toml new file mode 100644 index 0000000..2d81541 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Bi_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.upf new file mode 100644 index 0000000..e749cbd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Bi.upf @@ -0,0 +1,1895 @@ + + + + Bi_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Bi 83.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.59885 -0.53202 5 8 3.57648 + 1 3.68574 -0.16798 5 8 3.63328 + 2 3.00923 -0.99525 5 8 6.40958 + 3 3.35027 0.23560 5 8 5.75105 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.76817 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.12594 + 1 2 1.11002 + 2 2 1.38825 + 3 2 1.25529 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 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1.2065331694E-01 + 1.1940800782E-01 1.1817525313E-01 1.1695492241E-01 1.1574669486E-01 + 1.1455057138E-01 1.1336651251E-01 1.1219440621E-01 1.1103413681E-01 + 1.0988558491E-01 1.0874862741E-01 1.0762291096E-01 1.0650854286E-01 + 1.0540543666E-01 1.0431348679E-01 1.0323258432E-01 1.0216261693E-01 + 1.0110345509E-01 1.0005477740E-01 9.9016706289E-02 9.7989145730E-02 + 9.6971996626E-02 9.5965156801E-02 9.4968520983E-02 9.3981958506E-02 + 9.3005183609E-02 9.2038306208E-02 9.1081236433E-02 9.0133881610E-02 + 8.9196146253E-02 8.8267932044E-02 8.7349125708E-02 8.6439438292E-02 + 8.5538984904E-02 8.4647681745E-02 8.3765442455E-02 8.2892178107E-02 + 8.2027797189E-02 8.1172205593E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.toml new file mode 100644 index 0000000..5002665 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Br_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.upf new file mode 100644 index 0000000..f841a1d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Br.upf @@ -0,0 +1,1559 @@ + + + + Br_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Br 35.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49793 -0.73993 5 8 5.10687 + 1 2.49793 -0.28884 5 8 4.46675 + 2 2.49793 0.09432 5 8 4.91674 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.24365 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.26029 + 1 2 1.41324 + 2 2 1.05278 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 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2.1158256783E-02 2.0847048998E-02 2.0540369523E-02 2.0238158224E-02 + 1.9940353475E-02 1.9646892141E-02 1.9357709576E-02 1.9072693497E-02 + 1.8791747219E-02 1.8514896992E-02 1.8242088177E-02 1.7973264798E-02 + 1.7708369543E-02 1.7447343755E-02 1.7190083619E-02 1.6936502777E-02 + 1.6686625863E-02 1.6440403393E-02 1.6197784701E-02 1.5958717930E-02 + 1.5723150030E-02 1.5490994331E-02 1.5262154922E-02 1.5036663818E-02 + 1.4814476354E-02 1.4595546819E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.toml new file mode 100644 index 0000000..d4cc44e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "C_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.upf new file mode 100644 index 0000000..a5c71fa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/C.upf @@ -0,0 +1,1227 @@ + + + + C_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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9.7298455850E-03 9.6076558073E-03 9.4870120416E-03 9.3678937587E-03 + 9.2502631410E-03 9.1340914544E-03 9.0193873613E-03 8.9061335154E-03 + 8.7943121298E-03 8.6839049750E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.toml new file mode 100644 index 0000000..b27e336 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ca_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.upf new file mode 100644 index 0000000..e39e2fd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ca.upf @@ -0,0 +1,1557 @@ + + + + Ca_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ca 20.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.24135 -1.73059 5 8 6.36134 + 1 2.46578 -1.02928 5 8 6.21675 + 2 2.40765 -0.00765 5 8 7.67342 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.11158 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.59218 + 1 2 1.25004 + 2 2 1.26452 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.7851093320E-01 1.7717324259E-01 + 1.7584374008E-01 1.7452232205E-01 1.7320903823E-01 1.7190387651E-01 + 1.7060681516E-01 1.6931783060E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.toml new file mode 100644 index 0000000..aa531ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cd_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.upf new file mode 100644 index 0000000..1a2150f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cd.upf @@ -0,0 +1,1561 @@ + + + + Cd_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cd 48.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33990 -3.89242 5 8 6.31277 + 1 2.66799 -2.46101 5 8 6.26850 + 2 3.04207 -0.43118 5 8 5.75293 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.67550 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.68443 + 1 2 2.41752 + 2 2 1.20956 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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4.5599987200E-02 4.5082977650E-02 + 4.4571619543E-02 4.4065850733E-02 4.3565518554E-02 4.3070616605E-02 + 4.2581132371E-02 4.2097012698E-02 4.1618202901E-02 4.1144646758E-02 + 4.0676286505E-02 4.0212992774E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.toml new file mode 100644 index 0000000..b769612 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cl_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.upf new file mode 100644 index 0000000..37d92d1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cl.upf @@ -0,0 +1,1229 @@ + + + + Cl_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cl 17.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.22968 -0.76042 5 8 6.06131 + 1 1.61693 -0.31587 5 8 6.97943 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.79991 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.74762 + 1 2 3.72254 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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1.0370278732E-02 + 1.0208122106E-02 1.0048450735E-02 9.8912652901E-03 9.7365299020E-03 + 9.5842078576E-03 9.4342615939E-03 9.2866526940E-03 9.1412955203E-03 + 8.9981718348E-03 8.8572795373E-03 8.7185863581E-03 8.5820592813E-03 + 8.4476645411E-03 8.3153676186E-03 8.1850930447E-03 8.0568194680E-03 + 7.9305482629E-03 7.8062504950E-03 7.6838965727E-03 7.5634562438E-03 + 7.4448985930E-03 7.3281627843E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.toml new file mode 100644 index 0000000..11d7441 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Co_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.upf new file mode 100644 index 0000000..d8b4a79 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Co.upf @@ -0,0 +1,1558 @@ + + + + Co_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Co 27.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.15848 -3.76330 5 8 6.19611 + 1 2.05791 -2.41210 5 8 7.48645 + 2 2.18438 -0.30150 5 8 7.72578 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91577 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.56228 + 1 2 2.87477 + 2 2 1.11125 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.0542978074E-02 4.9986439511E-02 + 4.9435740429E-02 4.8890715736E-02 4.8351427516E-02 4.7817823763E-02 + 4.7289850869E-02 4.6767453615E-02 4.6250575162E-02 4.5739152749E-02 + 4.5233016010E-02 4.4732231565E-02 4.4236750708E-02 4.3746523265E-02 + 4.3261497594E-02 4.2781620570E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.toml new file mode 100644 index 0000000..305780f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.upf new file mode 100644 index 0000000..31c5cb5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cr.upf @@ -0,0 +1,1558 @@ + + + + Cr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cr 24.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.20727 -2.86513 5 8 6.20166 + 1 2.37104 -1.81060 5 8 7.48991 + 2 2.37104 -0.22031 5 8 6.97871 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.00637 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.68461 + 1 2 1.75876 + 2 2 0.80224 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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7.8717087136E-02 + 7.7925033755E-02 7.7140477888E-02 7.6363350679E-02 7.5593446121E-02 + 7.4830830586E-02 7.4075457149E-02 7.3327266491E-02 7.2586197353E-02 + 7.1852186520E-02 7.1125168816E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.toml new file mode 100644 index 0000000..46bc8b9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cs_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.upf new file mode 100644 index 0000000..dfb3867 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cs.upf @@ -0,0 +1,1563 @@ + + + + Cs_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cs 55.00 9 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.56157 -0.98239 5 8 4.59617 + 1 2.30082 -0.49679 5 8 6.56010 + 2 2.19361 0.04706 5 8 4.28019 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.79098 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.90572 + 1 2 1.86520 + 2 2 1.81189 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 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1.9448399414E-01 1.9386394708E-01 + 1.9324422948E-01 1.9262483049E-01 1.9200573861E-01 1.9138689446E-01 + 1.9076830663E-01 1.9015000186E-01 1.8953197565E-01 1.8891422295E-01 + 1.8829673810E-01 1.8767951492E-01 1.8706251111E-01 1.8644572581E-01 + 1.8582919185E-01 1.8521290900E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.toml new file mode 100644 index 0000000..79e54e1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cu_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.upf new file mode 100644 index 0000000..5011245 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Cu.upf @@ -0,0 +1,1558 @@ + + + + Cu_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cu 29.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91598 -4.40982 5 8 6.64634 + 1 1.87081 -2.84099 5 8 7.69831 + 2 1.89326 -0.34980 5 8 8.82467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68037 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.19623 + 1 2 2.79795 + 2 2 0.83231 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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3.6939915270E-02 3.6512723217E-02 3.6090276509E-02 3.5672529401E-02 + 3.5259434800E-02 3.4850944261E-02 3.4447007976E-02 3.4047574768E-02 + 3.3652492114E-02 3.3261813874E-02 3.2875500714E-02 3.2493508792E-02 + 3.2115793029E-02 3.1742307110E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.toml new file mode 100644 index 0000000..ea0b8f6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "F_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.upf new file mode 100644 index 0000000..6bd7ad4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/F.upf @@ -0,0 +1,1227 @@ + + + + F_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + F 9.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.58478 -1.09879 5 8 8.73495 + 1 1.66223 -0.40834 5 8 8.69707 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.97178 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51125 + 1 2 1.53167 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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8.7955655363E-04 + 8.6358935654E-04 8.4791361793E-04 8.3252422101E-04 8.1741593981E-04 + 8.0258343870E-04 7.8801694228E-04 7.7370904727E-04 7.5966203457E-04 + 7.4587149723E-04 7.3233293435E-04 7.1904175065E-04 7.0599325597E-04 + 6.9317938062E-04 6.8059225437E-04 6.6823465875E-04 6.5610272883E-04 + 6.4419251855E-04 6.3250000039E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.toml new file mode 100644 index 0000000..1eb7d19 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Fe_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.upf new file mode 100644 index 0000000..de09d1a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Fe.upf @@ -0,0 +1,1558 @@ + + + + Fe_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.4140047178E-02 5.3557373271E-02 + 5.2980671253E-02 5.2409767101E-02 5.1844702577E-02 5.1285443183E-02 + 5.0731936311E-02 5.0184127769E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.toml new file mode 100644 index 0000000..92f5215 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ga_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.upf new file mode 100644 index 0000000..c3b917c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ga.upf @@ -0,0 +1,1559 @@ + + + + Ga_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ga 31.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33023 -0.32886 5 8 4.71712 + 1 2.44411 -0.09478 5 8 4.59134 + 2 1.97184 -0.70391 5 8 7.53761 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87996 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.31404 + 1 2 1.17643 + 2 2 0.79440 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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6.9093331943E-02 6.8519478153E-02 6.7950592497E-02 6.7386608788E-02 + 6.6827400588E-02 6.6273020687E-02 6.5723428252E-02 6.5178581080E-02 + 6.4638435595E-02 6.4102946834E-02 6.3572062380E-02 6.3045643386E-02 + 6.2523750025E-02 6.2006344380E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.toml new file mode 100644 index 0000000..678f019 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ge_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.upf new file mode 100644 index 0000000..febe951 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ge.upf @@ -0,0 +1,1559 @@ + + + + Ge_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ge 32.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66770 -0.43112 5 8 5.50547 + 1 2.54341 -0.14315 5 8 5.20760 + 2 2.66770 -1.07715 5 8 6.35698 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.02762 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61622 + 1 2 1.32070 + 2 2 1.21107 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 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6.5243693872E-02 6.4597688829E-02 + 6.3958041873E-02 6.3324688916E-02 6.2697563941E-02 6.2076489715E-02 + 6.1461488967E-02 6.0852536040E-02 6.0249574708E-02 5.9652547002E-02 + 5.9061393199E-02 5.8476051818E-02 5.7896360118E-02 5.7322331351E-02 + 5.6753946768E-02 5.6191154082E-02 5.5633899416E-02 5.5082127298E-02 + 5.4535780646E-02 5.3994720846E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.toml new file mode 100644 index 0000000..dc6b0ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "H_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.upf new file mode 100644 index 0000000..66a3d5c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/H.upf @@ -0,0 +1,900 @@ + + + + H_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 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4.4937772672E-03 4.4357189771E-03 4.3783952646E-03 + 4.3217970601E-03 4.2659150477E-03 4.2107269600E-03 4.1562326781E-03 + 4.1024289394E-03 4.0493077557E-03 3.9968609188E-03 3.9450799988E-03 + 3.8939563432E-03 3.8434664007E-03 3.7936159723E-03 3.7443993547E-03 + 3.6958091420E-03 3.6478377293E-03 3.6004773117E-03 3.5537198828E-03 + 3.5075421006E-03 3.4619523711E-03 3.4169441116E-03 3.3725104825E-03 + 3.3286444647E-03 3.2853388583E-03 3.2425862821E-03 3.2003648485E-03 + 3.1586827452E-03 3.1175338565E-03 3.0769118893E-03 3.0368103888E-03 + 2.9972227375E-03 2.9581421546E-03 2.9195492532E-03 2.8814496160E-03 + 2.8438387299E-03 2.8067108257E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.toml new file mode 100644 index 0000000..4440353 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "He_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.upf new file mode 100644 index 0000000..82ff724 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/He.upf @@ -0,0 +1,900 @@ + + + + He_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + He 2.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99006 -0.57931 5 8 7.17231 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89489 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.34022 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 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1.4184981877E-04 1.3885098916E-04 + 1.3591569781E-04 1.3304270867E-04 1.3023075920E-04 1.2747856025E-04 + 1.2478479591E-04 1.2214690042E-04 1.1956350707E-04 1.1703491479E-04 + 1.1456004670E-04 1.1213780330E-04 1.0976706239E-04 1.0744667895E-04 + 1.0517399156E-04 1.0294866863E-04 1.0077059701E-04 9.8638841990E-05 + 9.6552449593E-05 9.4510446524E-05 9.2511840055E-05 9.0554097947E-05 + 8.8637360304E-05 8.6761353642E-05 8.4925269605E-05 8.3128283493E-05 + 8.1369554184E-05 7.9648224055E-05 7.7962046749E-05 7.6311217234E-05 + 7.4695489546E-05 7.3114167136E-05 7.1566539604E-05 7.0051882630E-05 + 6.8569457913E-05 6.7117408964E-05 6.5695689283E-05 6.4304212889E-05 + 6.2942381715E-05 6.1609585981E-05 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.toml new file mode 100644 index 0000000..d2fffea --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hf_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.upf new file mode 100644 index 0000000..174ec5b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hf.upf @@ -0,0 +1,1894 @@ + + + + Hf_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hf 72.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.97067 -2.46280 5 8 6.63152 + 1 2.45452 -1.30732 5 8 5.67672 + 2 2.76549 -0.09882 5 8 5.93944 + 3 3.95537 0.10102 5 8 4.70824 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50510 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.27507 + 1 2 1.63703 + 2 2 1.51488 + 3 2 1.27203 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 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1.5639714491E-01 1.5491937046E-01 + 1.5345460400E-01 1.5200274966E-01 1.5056370789E-01 1.4913737547E-01 + 1.4772351000E-01 1.4632206833E-01 1.4493304699E-01 1.4355635621E-01 + 1.4219190283E-01 1.4083959029E-01 1.3949931859E-01 1.3817084150E-01 + 1.3685413923E-01 1.3554919935E-01 1.3425593512E-01 1.3297425663E-01 + 1.3170407081E-01 1.3044528140E-01 1.2919765672E-01 1.2796116308E-01 + 1.2673579715E-01 1.2552147564E-01 1.2431811233E-01 1.2312561803E-01 + 1.2194390061E-01 1.2077276038E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.toml new file mode 100644 index 0000000..4985a00 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hg_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.upf new file mode 100644 index 0000000..1f1ff19 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Hg.upf @@ -0,0 +1,1894 @@ + + + + Hg_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hg 80.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34483 -4.34313 5 8 6.55678 + 1 2.31703 -2.44441 5 8 6.68406 + 2 2.18287 -0.36236 5 8 6.85469 + 3 3.23583 0.20858 5 8 4.90290 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52621 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.09261 + 1 2 2.40599 + 2 2 1.54805 + 3 2 1.66977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 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3.1468933768E-02 3.1053645134E-02 3.0643743268E-02 + 3.0239082841E-02 2.9839594489E-02 2.9445290455E-02 2.9056109328E-02 + 2.8671988110E-02 2.8292862210E-02 2.7918665436E-02 2.7549269895E-02 + 2.7184597950E-02 2.6824669025E-02 2.6469426965E-02 2.6118814193E-02 + 2.5772771704E-02 2.5431239056E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.toml new file mode 100644 index 0000000..433ba22 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "I_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.upf new file mode 100644 index 0000000..5e0ac23 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/I.upf @@ -0,0 +1,1562 @@ + + + + I_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + I 53.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.38764 -0.63971 5 8 3.07072 + 1 3.33444 -0.26040 5 8 3.93841 + 2 3.17908 -1.84771 5 8 8.33670 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.66937 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.60066 + 1 2 1.13374 + 2 2 1.87444 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f 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4.3538904027E-02 + 4.2943110517E-02 4.2355139362E-02 4.1775057196E-02 4.1202797071E-02 + 4.0638261156E-02 4.0081349151E-02 3.9531958275E-02 3.8989983255E-02 + 3.8455137030E-02 3.7927479903E-02 3.7406953389E-02 3.6893468238E-02 + 3.6386932993E-02 3.5887253978E-02 3.5394335286E-02 3.4907929069E-02 + 3.4428055600E-02 3.3954680637E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.toml new file mode 100644 index 0000000..66a1c5b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "In_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.upf new file mode 100644 index 0000000..6569186 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/In.upf @@ -0,0 +1,1562 @@ + + + + In_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + In 49.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.35753 -0.30176 5 8 3.91777 + 1 3.43859 -0.09256 5 8 4.23392 + 2 2.67664 -0.68439 5 8 5.49940 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74217 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.13970 + 1 2 0.93159 + 2 2 1.43255 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l 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"Ir_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ir.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ir.upf new file mode 100644 index 0000000..850781e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ir.upf @@ -0,0 +1,1894 @@ + + + + Ir_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ir 77.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29513 -3.60092 5 8 7.00413 + 1 2.11127 -2.01014 5 8 7.73431 + 2 2.29513 -0.26267 5 8 6.62769 + 3 2.87898 0.19712 5 8 5.92437 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40737 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.36825 + 1 2 1.96547 + 2 2 1.83951 + 3 2 1.41793 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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4.7845351490E-02 4.7248501292E-02 + 4.6658904256E-02 4.6076479167E-02 4.5501142642E-02 4.4932809124E-02 + 4.4371390867E-02 4.3816623202E-02 4.3268607403E-02 4.2727271358E-02 + 4.2192540299E-02 4.1664337507E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.toml new file mode 100644 index 0000000..7d769e9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "K_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.upf new file mode 100644 index 0000000..42d921a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/K.upf @@ -0,0 +1,1557 @@ + + + + K_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + K 19.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.17031 -1.29884 5 8 5.88121 + 1 2.33134 -0.69139 5 8 5.98033 + 2 2.35932 0.21071 5 8 6.69467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.06919 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.21361 + 1 2 1.74240 + 2 2 1.72705 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.5549612185E-01 1.5484984874E-01 1.5420410613E-01 1.5355891981E-01 + 1.5291431926E-01 1.5227032626E-01 1.5162696495E-01 1.5098425990E-01 + 1.5034223549E-01 1.4970091593E-01 1.4906032525E-01 1.4842049051E-01 + 1.4778143275E-01 1.4714317399E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.toml new file mode 100644 index 0000000..618a808 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Kr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.upf new file mode 100644 index 0000000..17c1fc1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Kr.upf @@ -0,0 +1,1559 @@ + + + + Kr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Kr 36.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.80229 -0.84704 5 8 4.94079 + 1 2.86994 -0.33984 5 8 4.26206 + 2 2.86994 0.12317 5 8 4.58079 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.45769 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.42340 + 1 2 1.52195 + 2 2 1.31977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 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1.4152572811E-02 + 1.3924661656E-02 1.3700397495E-02 1.3479630732E-02 1.3262364807E-02 + 1.3048577893E-02 1.2838218123E-02 1.2631232410E-02 1.2427566438E-02 + 1.2227164656E-02 1.2029877886E-02 1.1835737503E-02 1.1644711554E-02 + 1.1456753352E-02 1.1271815135E-02 1.1089848056E-02 1.0910802183E-02 + 1.0734537765E-02 1.0561092671E-02 1.0390434758E-02 1.0222522150E-02 + 1.0057312021E-02 9.8947605964E-03 9.7348231416E-03 9.5773762955E-03 + 9.4224474273E-03 9.2700120925E-03 9.1200328576E-03 8.9724714570E-03 + 8.8272887886E-03 8.6844449103E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.toml new file mode 100644 index 0000000..f6f5560 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "La_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.upf new file mode 100644 index 0000000..701af68 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/La.upf @@ -0,0 +1,1893 @@ + + + + La_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + La 57.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 2.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.88630 -1.37183 5 8 4.59909 + 1 2.88630 -0.76920 5 8 4.82771 + 2 2.92093 -0.07880 5 8 5.74897 + 3 2.47169 -0.10070 5 8 7.65618 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.27369 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.25690 + 1 2 1.55615 + 2 2 1.82348 + 3 2 1.29328 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 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2.5151064420E-01 2.4991097940E-01 + 2.4831933867E-01 2.4673570797E-01 2.4516007112E-01 2.4359240982E-01 + 2.4203264499E-01 2.4048077424E-01 2.3893683062E-01 2.3740080043E-01 + 2.3587266801E-01 2.3435241562E-01 2.3284002354E-01 2.3133541220E-01 + 2.2983857727E-01 2.2834954969E-01 2.2686831421E-01 2.2539485367E-01 + 2.2392914898E-01 2.2247117908E-01 2.2102087230E-01 2.1957820476E-01 + 2.1814321403E-01 2.1671588350E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.toml new file mode 100644 index 0000000..f9dd5ad --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Li_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.upf new file mode 100644 index 0000000..66c6b53 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Li.upf @@ -0,0 +1,1226 @@ + + + + Li_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Li 3.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74553 -1.90562 5 8 7.75888 + 1 1.40824 0.11292 5 8 11.11410 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.80000 + 1 2 1.03347 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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8.9534885962E-02 8.8968921779E-02 8.8405767024E-02 + 8.7845417348E-02 8.7287867690E-02 8.6733090454E-02 8.6181093799E-02 + 8.5631883902E-02 8.5085456744E-02 8.4541807624E-02 8.4000931157E-02 + 8.3462821266E-02 8.2927450940E-02 8.2394822920E-02 8.1864945075E-02 + 8.1337812493E-02 8.0813419604E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.toml new file mode 100644 index 0000000..07076bc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mg_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.upf new file mode 100644 index 0000000..b8eaa4b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mg.upf @@ -0,0 +1,1228 @@ + + + + Mg_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mg 12.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.23189 -2.93427 5 8 10.54420 + 1 2.49013 -1.71303 5 8 6.93037 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.86130 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.76134 + 1 2 1.66415 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 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8.2106048218E-02 + 8.1324078344E-02 8.0548936882E-02 7.9780494007E-02 7.9018799827E-02 + 7.8263807386E-02 7.7515467909E-02 7.6773730798E-02 7.6038543616E-02 + 7.5309827004E-02 7.4587461980E-02 7.3871494697E-02 7.3161879814E-02 + 7.2458570299E-02 7.1761517420E-02 7.1070670739E-02 7.0385959697E-02 + 6.9707256435E-02 6.9034612435E-02 6.8367984170E-02 6.7707326546E-02 + 6.7052592891E-02 6.6403734949E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.toml new file mode 100644 index 0000000..67abd4b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mn_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.upf new file mode 100644 index 0000000..318b556 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mn.upf @@ -0,0 +1,1558 @@ + + + + Mn_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mn 25.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.47442 -3.15601 5 8 6.16880 + 1 2.47442 -2.00626 5 8 7.85878 + 2 2.11898 -0.24883 5 8 7.59051 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92612 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96832 + 1 2 1.95591 + 2 2 1.09448 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 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6.8085421773E-02 6.7377057664E-02 6.6675671874E-02 6.5981196892E-02 + 6.5293435613E-02 6.4612446002E-02 6.3938184047E-02 6.3270591644E-02 + 6.2609608846E-02 6.1955173854E-02 6.1307223002E-02 6.0665580201E-02 + 6.0030276040E-02 5.9401281925E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.toml new file mode 100644 index 0000000..af1b05e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mo_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.upf new file mode 100644 index 0000000..2b97423 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Mo.upf @@ -0,0 +1,1561 @@ + + + + Mo_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mo 42.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.31752 -2.46589 5 8 6.14340 + 1 2.51934 -1.51012 5 8 5.89847 + 2 2.58017 -0.20772 5 8 5.73514 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54485 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.28660 + 1 2 1.55891 + 2 2 1.36726 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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1.1418757686E-01 + 1.1304528757E-01 1.1191377678E-01 1.1079295152E-01 1.0968271577E-01 + 1.0858289449E-01 1.0749334067E-01 1.0641410230E-01 1.0534509659E-01 + 1.0428623798E-01 1.0323743808E-01 1.0219860566E-01 1.0116958341E-01 + 1.0015020954E-01 9.9140541810E-02 9.8140501753E-02 9.7150008314E-02 + 9.6168977836E-02 9.5197324047E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.toml new file mode 100644 index 0000000..d88ec99 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "N_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.upf new file mode 100644 index 0000000..9717170 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/N.upf @@ -0,0 +1,1227 @@ + + + + N_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + N 7.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.60510 -0.68291 5 8 8.23432 + 1 1.51217 -0.26055 5 8 9.22597 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10894 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.24547 + 1 2 2.62189 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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4.7121997609E-03 4.6440289052E-03 4.5768481253E-03 + 4.5106427395E-03 4.4453977254E-03 4.3810706748E-03 4.3176734098E-03 + 4.2551961414E-03 4.1936262246E-03 4.1329507155E-03 4.0731563697E-03 + 4.0142296411E-03 3.9561335025E-03 3.8988752210E-03 3.8424479521E-03 + 3.7868403151E-03 3.7320406643E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.toml new file mode 100644 index 0000000..3771dc3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Na_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.upf new file mode 100644 index 0000000..6d2390c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Na.upf @@ -0,0 +1,1228 @@ + + + + Na_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Na 11.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.46091 -2.08564 5 8 11.34970 + 1 2.29870 -1.05371 5 8 6.70750 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.31220 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.98480 + 1 2 1.02640 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 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1.0460473461E-01 1.0399077383E-01 + 1.0337938530E-01 1.0277059160E-01 1.0216439559E-01 1.0156079948E-01 + 1.0095980487E-01 1.0036141267E-01 9.9765619598E-02 9.9172408746E-02 + 9.8581802394E-02 9.7993801878E-02 9.7408407909E-02 9.6825620574E-02 + 9.6245439330E-02 9.5667861199E-02 9.5092862628E-02 9.4520467726E-02 + 9.3950676505E-02 9.3383488370E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.toml new file mode 100644 index 0000000..a98e1af --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Nb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.upf new file mode 100644 index 0000000..f892c6d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Nb.upf @@ -0,0 +1,1561 @@ + + + + Nb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Nb 41.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.65987 -2.23546 5 8 7.07977 + 1 1.62074 -1.35297 5 8 7.18907 + 2 1.64019 -0.17034 5 8 7.38780 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45576 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.06334 + 1 2 2.08284 + 2 2 1.25266 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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1.2476634638E-01 1.2356731866E-01 + 1.2237885808E-01 1.2120105288E-01 1.2003382528E-01 1.1887709472E-01 + 1.1773077785E-01 1.1659478851E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.toml new file mode 100644 index 0000000..86d4b97 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ne_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.upf new file mode 100644 index 0000000..af23a39 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ne.upf @@ -0,0 +1,1227 @@ + + + + Ne_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ne 10.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.62070 -1.33786 5 8 7.96858 + 1 2.65215 -0.49002 5 8 6.60628 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.62070 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.54861 + 1 2 1.11000 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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4.7210855966E-04 + 4.6271944366E-04 4.5351842717E-04 4.4450179568E-04 4.3566575686E-04 + 4.2700550913E-04 4.1851149627E-04 4.1018724917E-04 4.0202965480E-04 + 3.9403553408E-04 3.8620164158E-04 3.7852466519E-04 3.7099978013E-04 + 3.6361978704E-04 3.5638733832E-04 3.4929972145E-04 3.4235416738E-04 + 3.3554785028E-04 3.2887788726E-04 3.2234000651E-04 3.1592793527E-04 + 3.0964407290E-04 3.0348606402E-04 2.9745150498E-04 2.9153794363E-04 + 2.8574287909E-04 2.8006299590E-04 2.7449189535E-04 2.6903218197E-04 + 2.6368181747E-04 2.5843872243E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.toml new file mode 100644 index 0000000..e583a12 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ni_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.upf new file mode 100644 index 0000000..bf262aa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ni.upf @@ -0,0 +1,1558 @@ + + + + Ni_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ni 28.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.18311 -4.08136 5 8 6.78087 + 1 2.18311 -2.62346 5 8 7.57642 + 2 2.26265 -0.32612 5 8 8.25154 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.86951 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.87398 + 1 2 3.05568 + 2 2 1.27575 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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4.3584325471E-02 4.3092334946E-02 + 4.2605611982E-02 4.2124085210E-02 4.1647773005E-02 4.1176625825E-02 + 4.0710592648E-02 4.0249620967E-02 3.9793656782E-02 3.9342601591E-02 + 3.8896376416E-02 3.8455005321E-02 3.8018442038E-02 3.7586638954E-02 + 3.7159547096E-02 3.6737116132E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.toml new file mode 100644 index 0000000..5d9ba5e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "O_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.upf new file mode 100644 index 0000000..4dba2cd --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/O.upf @@ -0,0 +1,1227 @@ + + + + O_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 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1.9791062132E-03 1.9467630375E-03 + 1.9149447857E-03 1.8836339902E-03 1.8528364927E-03 1.8225445192E-03 + 1.7927501202E-03 1.7634451708E-03 1.7346213692E-03 1.7062663468E-03 + 1.6783624620E-03 1.6509161204E-03 1.6239204100E-03 1.5973682657E-03 + 1.5712524689E-03 1.5455656462E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.toml new file mode 100644 index 0000000..ba2b8b5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Os_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.upf new file mode 100644 index 0000000..541dcd7 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Os.upf @@ -0,0 +1,1894 @@ + + + + Os_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Os 76.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74644 -3.36448 5 8 7.69317 + 1 1.85377 -1.86833 5 8 7.25952 + 2 1.49557 -0.22987 5 8 7.69456 + 3 2.58887 0.25270 5 8 4.79818 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19228 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.13859 + 1 2 1.82169 + 2 2 0.80862 + 3 2 1.22985 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 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5.4225627285E-02 + 5.3567719657E-02 5.2917490673E-02 5.2274777431E-02 5.1639633580E-02 + 5.1011979703E-02 5.0391734228E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.toml new file mode 100644 index 0000000..a1c14e4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "P_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.upf new file mode 100644 index 0000000..ed8c498 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/P.upf @@ -0,0 +1,1229 @@ + + + + P_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + P 15.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58990 -0.51336 5 8 6.93562 + 1 1.72641 -0.20237 5 8 8.86236 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.09720 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.22971 + 1 2 2.53859 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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7.1522966901E-02 + 7.0659077403E-02 6.9805412607E-02 6.8961974759E-02 6.8128649323E-02 + 6.7305318014E-02 6.6491858783E-02 6.5688104449E-02 6.4893806996E-02 + 6.4109028148E-02 6.3333662658E-02 6.2567601875E-02 6.1810733736E-02 + 6.1062942735E-02 6.0323946121E-02 5.9593776176E-02 5.8872367855E-02 + 5.8159621657E-02 5.7455434985E-02 5.6759702129E-02 5.6072238430E-02 + 5.5392907149E-02 5.4721729653E-02 5.4058615087E-02 5.3403469791E-02 + 5.2756197290E-02 5.2116698274E-02 5.1484714716E-02 5.0860299421E-02 + 5.0243388051E-02 4.9633895348E-02 4.9031733507E-02 4.8436812165E-02 + 4.7848987334E-02 4.7268105858E-02 4.6694206528E-02 4.6127211949E-02 + 4.5567042428E-02 4.5013615965E-02 4.4466848235E-02 4.3926552778E-02 + 4.3392695535E-02 4.2865263086E-02 4.2344183300E-02 4.1829381962E-02 + 4.1320782765E-02 4.0818307300E-02 4.0321744731E-02 3.9831142124E-02 + 3.9346450699E-02 3.8867603471E-02 3.8394531571E-02 3.7927164235E-02 + 3.7465420344E-02 3.7009105220E-02 3.6558288438E-02 3.6112909702E-02 + 3.5672907019E-02 3.5238216695E-02 3.4808773323E-02 3.4384490145E-02 + 3.3965209289E-02 3.3550986373E-02 3.3141765745E-02 3.2737490225E-02 + 3.2338101094E-02 3.1943538088E-02 3.1553720211E-02 3.1168501761E-02 + 3.0787935502E-02 3.0411970239E-02 3.0040553397E-02 2.9673631014E-02 + 2.9311147738E-02 2.8953037877E-02 2.8599147075E-02 2.8249534656E-02 + 2.7904153673E-02 2.7562955936E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.toml new file mode 100644 index 0000000..cc7de86 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.upf new file mode 100644 index 0000000..fd57974 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pb.upf @@ -0,0 +1,1895 @@ + + + + Pb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pb 82.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.55686 -0.44247 5 8 3.96156 + 1 3.59954 -0.12854 5 8 3.58114 + 2 3.31119 -0.77825 5 8 6.04705 + 3 3.59954 0.26797 5 8 5.62297 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.90401 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.14841 + 1 2 1.10423 + 2 2 1.17152 + 3 2 1.22641 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 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b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pd_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.upf new file mode 100644 index 0000000..17acc51 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pd.upf @@ -0,0 +1,1561 @@ + + + + Pd_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pd 46.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.44164 -3.40292 5 8 5.62509 + 1 2.41269 -2.13844 5 8 5.81435 + 2 2.24604 -0.35620 5 8 6.62505 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.41052 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.20303 + 1 2 2.09163 + 2 2 1.16310 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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5.8187192013E-02 5.7545566887E-02 5.6910628192E-02 + 5.6282384288E-02 5.5660812459E-02 5.5045849166E-02 5.4437428987E-02 + 5.3835484607E-02 5.3239946804E-02 5.2650648277E-02 5.2067573024E-02 + 5.1490712705E-02 5.0920008133E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.toml new file mode 100644 index 0000000..017172d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pt_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.upf new file mode 100644 index 0000000..1dcc9c0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Pt.upf @@ -0,0 +1,1894 @@ + + + + Pt_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pt 78.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.32041 -3.84261 5 8 7.09026 + 1 2.32041 -2.15331 5 8 6.90276 + 2 2.21230 -0.29566 5 8 6.72730 + 3 3.01673 0.19775 5 8 5.51061 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.42287 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.60366 + 1 2 2.11067 + 2 2 1.75768 + 3 2 1.52628 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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4.0249985300E-02 3.9736003382E-02 + 3.9228441823E-02 3.8727224803E-02 3.8232274547E-02 3.7743511304E-02 + 3.7260759746E-02 3.6783970787E-02 3.6313146909E-02 3.5848220291E-02 + 3.5389121353E-02 3.4935778752E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.toml new file mode 100644 index 0000000..b8a16f5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rb_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.upf new file mode 100644 index 0000000..3d04a4a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rb.upf @@ -0,0 +1,1560 @@ + + + + Rb_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rb 37.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.18390 -1.17207 5 8 5.07318 + 1 2.99956 -0.58667 5 8 5.66455 + 2 2.89411 0.16049 5 8 6.12562 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.39126 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09006 + 1 2 1.19211 + 2 2 1.22508 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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1.8215100230E-01 1.8151239978E-01 1.8087360730E-01 1.8023464129E-01 + 1.7959549777E-01 1.7895620929E-01 1.7831680059E-01 1.7767729040E-01 + 1.7703769719E-01 1.7639803920E-01 1.7575833438E-01 1.7511858102E-01 + 1.7447881664E-01 1.7383906280E-01 1.7319933920E-01 1.7255966529E-01 + 1.7192006034E-01 1.7128054332E-01 1.7064111634E-01 1.7000181629E-01 + 1.6936266385E-01 1.6872367925E-01 1.6808488251E-01 1.6744629342E-01 + 1.6680793157E-01 1.6616980334E-01 1.6553194183E-01 1.6489436808E-01 + 1.6425710247E-01 1.6362016515E-01 1.6298357608E-01 1.6234735502E-01 + 1.6171151239E-01 1.6107607613E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.toml new file mode 100644 index 0000000..08a5eb1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Re_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.upf new file mode 100644 index 0000000..f7ddae4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Re.upf @@ -0,0 +1,1894 @@ + + + + Re_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Re 75.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99393 -3.13294 5 8 7.07691 + 1 2.06658 -1.72761 5 8 6.99225 + 2 1.79096 -0.19723 5 8 7.20092 + 3 2.62339 0.16818 5 8 5.49434 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19385 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.91452 + 1 2 1.67916 + 2 2 1.16185 + 3 2 1.28210 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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7.0346365328E-02 6.9526354726E-02 + 6.8715469970E-02 6.7913706039E-02 6.7120971256E-02 6.6337171333E-02 + 6.5562209358E-02 6.4795985780E-02 6.4038289271E-02 6.3289037808E-02 + 6.2548245854E-02 6.1815828315E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.toml new file mode 100644 index 0000000..cf0d4c5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rh_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.upf new file mode 100644 index 0000000..e98b1dc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Rh.upf @@ -0,0 +1,1561 @@ + + + + Rh_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rh 45.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40816 -3.16433 5 8 5.70251 + 1 2.55616 -1.97988 5 8 5.59007 + 2 2.58683 -0.31897 5 8 5.53303 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53047 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96888 + 1 2 1.93145 + 2 2 1.61536 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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6.9314762077E-02 6.8564096876E-02 6.7821241525E-02 + 6.7086117253E-02 6.6358642970E-02 6.5638594148E-02 6.4926017296E-02 + 6.4220869563E-02 6.3523081433E-02 6.2832581291E-02 6.2149295417E-02 + 6.1473147969E-02 6.0803937009E-02 6.0141685150E-02 5.9486363948E-02 + 5.8837908491E-02 5.8196251953E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.toml new file mode 100644 index 0000000..895dd51 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ru_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.upf new file mode 100644 index 0000000..61b4404 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ru.upf @@ -0,0 +1,1561 @@ + + + + Ru_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ru 44.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58325 -2.92914 5 8 5.63432 + 1 2.52236 -1.82267 5 8 5.80226 + 2 2.61425 -0.28187 5 8 5.77581 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52836 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.73849 + 1 2 2.00836 + 2 2 1.58175 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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8.0019491134E-02 7.9169757687E-02 7.8328663501E-02 + 7.7496121232E-02 7.6671920335E-02 7.5856041822E-02 7.5048473160E-02 + 7.4249139390E-02 7.3457963229E-02 7.2674865050E-02 7.1899762881E-02 + 7.1132467129E-02 7.0372939362E-02 6.9621179335E-02 6.8877116816E-02 + 6.8140679445E-02 6.7411792721E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.toml new file mode 100644 index 0000000..c724c60 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "S_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.upf new file mode 100644 index 0000000..0dfab10 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/S.upf @@ -0,0 +1,1229 @@ + + + + S_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + S 16.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.12945 -0.63416 5 8 6.75573 + 1 1.52480 -0.25757 5 8 8.63513 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.95758 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.22534 + 1 2 1.65602 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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1.7652246619E-02 + 1.7405531536E-02 1.7162234204E-02 1.6922311689E-02 1.6685719991E-02 + 1.6452414030E-02 1.6222347645E-02 1.5995473587E-02 1.5771650706E-02 + 1.5550931999E-02 1.5333279249E-02 1.5118652531E-02 1.4907010960E-02 + 1.4698312688E-02 1.4492514898E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.toml new file mode 100644 index 0000000..a71cfd9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sb_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.upf new file mode 100644 index 0000000..cfbb7b6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sb.upf @@ -0,0 +1,1562 @@ + + + + Sb_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sb 51.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.48127 -0.47153 5 8 3.02802 + 1 3.00305 -0.17743 5 8 4.18686 + 2 3.54887 -1.23138 5 8 7.04986 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84146 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.64815 + 1 2 0.33483 + 2 2 1.25296 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l 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9.1972004764E-02 9.0966659747E-02 8.9972107831E-02 8.8988244204E-02 + 8.8014960797E-02 8.7052146274E-02 8.6099686010E-02 8.5157403894E-02 + 8.4225070299E-02 8.3302761703E-02 8.2390380118E-02 8.1487824591E-02 + 8.0594991188E-02 7.9711772979E-02 7.8837992623E-02 7.7973459281E-02 + 7.7118235716E-02 7.6272230665E-02 7.5435350164E-02 7.4607497538E-02 + 7.3788573384E-02 7.2978417514E-02 7.2176838566E-02 7.1383903676E-02 + 7.0599528148E-02 6.9823624828E-02 6.9056104099E-02 6.8296873865E-02 + 6.7545806877E-02 6.6802677469E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.toml new file mode 100644 index 0000000..c0093c5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sc_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.upf new file mode 100644 index 0000000..4670e1e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sc.upf @@ -0,0 +1,1558 @@ + + + + Sc_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sc 21.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.91081 -2.02265 5 8 3.57171 + 1 2.94574 -1.23568 5 8 6.69226 + 2 2.37654 -0.11882 5 8 6.43528 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91733 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.86892 + 1 2 1.41496 + 2 2 0.23043 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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1.6133552358E-01 + 1.5998818070E-01 1.5865066774E-01 1.5732285067E-01 1.5600470306E-01 + 1.5469623525E-01 1.5339740054E-01 1.5210814975E-01 1.5082843124E-01 + 1.4955819088E-01 1.4829729015E-01 1.4704570847E-01 1.4580345280E-01 + 1.4457047577E-01 1.4334672765E-01 1.4213215641E-01 1.4092670762E-01 + 1.3973025033E-01 1.3854274678E-01 1.3736421200E-01 1.3619459853E-01 + 1.3503385669E-01 1.3388193462E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.toml new file mode 100644 index 0000000..9c69f50 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Se_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.upf new file mode 100644 index 0000000..0c082ef --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Se.upf @@ -0,0 +1,1559 @@ + + + + Se_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Se 34.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.63348 -0.63530 5 8 6.80027 + 1 2.72943 -0.23929 5 8 5.39500 + 2 3.34304 0.12418 5 8 4.12405 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45046 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.87062 + 1 2 0.48830 + 2 2 1.38863 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 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3.0451234249E-02 + 3.0048727121E-02 2.9651472246E-02 2.9259345124E-02 2.8872239879E-02 + 2.8490186088E-02 2.8113123537E-02 2.7740990457E-02 2.7373723511E-02 + 2.7011257791E-02 2.6653481909E-02 2.6300290611E-02 2.5951716417E-02 + 2.5607704300E-02 2.5268197837E-02 2.4933139202E-02 2.4602469161E-02 + 2.4276098869E-02 2.3953902607E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.toml new file mode 100644 index 0000000..bb021e7 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Si_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.upf new file mode 100644 index 0000000..9618099 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Si.upf @@ -0,0 +1,1229 @@ + + + + Si_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40480 -0.39736 5 8 5.11281 + 1 3.56481 -0.14998 5 8 3.50314 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.27795 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.56800 + 1 2 1.00881 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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6.7520910217E-02 6.6820662299E-02 6.6127655565E-02 + 6.5441817485E-02 6.4763073276E-02 6.4091345890E-02 6.3426471859E-02 + 6.2768392543E-02 6.2117114539E-02 6.1472572020E-02 6.0834697111E-02 + 6.0203419881E-02 5.9578668330E-02 5.8960272941E-02 5.8348212097E-02 + 5.7742477641E-02 5.7143008149E-02 5.6549740333E-02 5.5962609029E-02 + 5.5381547189E-02 5.4806391960E-02 5.4237131031E-02 5.3673754498E-02 + 5.3116205248E-02 5.2564424472E-02 5.2018351651E-02 5.1477924552E-02 + 5.0942997929E-02 5.0413544741E-02 4.9889564660E-02 4.9371004763E-02 + 4.8857810578E-02 4.8349926083E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.toml new file mode 100644 index 0000000..5944b53 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sn_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.upf new file mode 100644 index 0000000..9516016 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sn.upf @@ -0,0 +1,1562 @@ + + + + Sn_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sn 50.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.78432 -0.38768 5 8 2.52914 + 1 2.92039 -0.13576 5 8 4.90513 + 2 3.36982 -0.94957 5 8 6.53914 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92364 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.99967 + 1 2 0.85384 + 2 2 1.34528 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l 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1.1225522667E-01 1.1119030055E-01 + 1.1013539666E-01 1.0909042770E-01 1.0805530338E-01 1.0702993039E-01 + 1.0601421241E-01 1.0500793156E-01 1.0401103549E-01 1.0302352606E-01 + 1.0204532092E-01 1.0107633492E-01 1.0011648019E-01 9.9165666049E-02 + 9.8223669948E-02 9.7290476682E-02 9.6366073568E-02 9.5450383197E-02 + 9.4543325635E-02 9.3644818409E-02 9.2754776497E-02 9.1872988883E-02 + 9.0999442614E-02 9.0134126985E-02 8.9276969529E-02 8.8427895468E-02 + 8.7586827701E-02 8.6753686788E-02 8.5928287523E-02 8.5110588408E-02 + 8.4300595302E-02 8.3498240616E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.toml new file mode 100644 index 0000000..a6efd7f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.upf new file mode 100644 index 0000000..fe17deb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Sr.upf @@ -0,0 +1,1560 @@ + + + + Sr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sr 38.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.81795 -1.50306 5 8 5.13478 + 1 2.68665 -0.83870 5 8 6.02350 + 2 2.38455 0.14052 5 8 6.40996 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.99388 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.37348 + 1 2 1.67324 + 2 2 1.13361 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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2.5513229392E-01 2.5346361450E-01 2.5180233198E-01 + 2.5014846770E-01 2.4850204135E-01 2.4686307106E-01 2.4523157329E-01 + 2.4360754011E-01 2.4199099652E-01 2.4038197213E-01 2.3878048146E-01 + 2.3718653743E-01 2.3560015134E-01 2.3402133284E-01 2.3245006299E-01 + 2.3088636202E-01 2.2933025587E-01 2.2778175294E-01 2.2624085998E-01 + 2.2470758217E-01 2.2318192301E-01 2.2166385744E-01 2.2015339281E-01 + 2.1865055615E-01 2.1715535038E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.toml new file mode 100644 index 0000000..ea308a6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ta_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.upf new file mode 100644 index 0000000..59b3045 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ta.upf @@ -0,0 +1,1894 @@ + + + + Ta_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ta 73.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.22696 -2.68280 5 8 6.69990 + 1 2.04856 -1.44789 5 8 7.69760 + 2 2.09802 -0.13196 5 8 6.60317 + 3 3.30118 0.09129 5 8 6.42453 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.65272 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.48279 + 1 2 1.39677 + 2 2 1.00166 + 3 2 1.37895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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1.2387747750E-01 1.2259901034E-01 1.2133286498E-01 + 1.2007902924E-01 1.1883747570E-01 1.1760810070E-01 1.1639079708E-01 + 1.1518545419E-01 1.1399195786E-01 1.1281001293E-01 1.1163963902E-01 + 1.1048079706E-01 1.0933338851E-01 1.0819731158E-01 1.0707246127E-01 + 1.0595872935E-01 1.0485583800E-01 1.0376379715E-01 1.0268257607E-01 + 1.0161208150E-01 1.0055221725E-01 9.9502884147E-02 9.8463980053E-02 + 9.7435262459E-02 9.6416693987E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.toml new file mode 100644 index 0000000..2fed26d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tc_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.upf new file mode 100644 index 0000000..e896b1b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tc.upf @@ -0,0 +1,1561 @@ + + + + Tc_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tc 43.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.43158 -2.69665 5 8 5.83969 + 1 2.58101 -1.66632 5 8 5.61871 + 2 2.67505 -0.24483 5 8 5.54900 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56390 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.51131 + 1 2 2.13740 + 2 2 1.45895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + 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8.4508012122E-02 + 8.3627991235E-02 8.2756699551E-02 8.1894062706E-02 8.1040003979E-02 + 8.0194444280E-02 7.9357302142E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.toml new file mode 100644 index 0000000..4e74b7e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Te_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.upf new file mode 100644 index 0000000..98c8189 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Te.upf @@ -0,0 +1,1562 @@ + + + + Te_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Te 52.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49231 -0.55523 5 8 3.09552 + 1 3.12631 -0.21878 5 8 4.96519 + 2 2.77477 -1.53072 5 8 7.44046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.80604 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.15608 + 1 2 0.69602 + 2 2 1.59126 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l 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6.1045580810E-02 + 6.0290964338E-02 5.9545515370E-02 5.8809127398E-02 5.8081691070E-02 + 5.7363094171E-02 5.6653065093E-02 5.5951591986E-02 5.5258649245E-02 + 5.4574141319E-02 5.3897970101E-02 5.3230034918E-02 5.2570232515E-02 + 5.1918322060E-02 5.1274268214E-02 5.0638061456E-02 5.0009614014E-02 + 4.9388835813E-02 4.8775634464E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.toml new file mode 100644 index 0000000..a0c1e17 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ti_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.upf new file mode 100644 index 0000000..2c34f4c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Ti.upf @@ -0,0 +1,1558 @@ + + + + Ti_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ti 22.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46607 -2.30174 5 8 3.75809 + 1 2.32329 -1.42811 5 8 6.54321 + 2 2.26852 -0.15651 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64387 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.13758 + 1 2 2.12460 + 2 2 1.17895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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2.0648387736E-01 + 2.0471278381E-01 2.0295479506E-01 2.0120970539E-01 1.9947757221E-01 + 1.9775835849E-01 1.9605200389E-01 1.9435844410E-01 1.9267761082E-01 + 1.9100934957E-01 1.8935360276E-01 1.8771038729E-01 1.8607964247E-01 + 1.8446130384E-01 1.8285530314E-01 1.8126155253E-01 1.7967985354E-01 + 1.7811028827E-01 1.7655279636E-01 1.7500731389E-01 1.7347377336E-01 + 1.7195210365E-01 1.7044213568E-01 1.6894383344E-01 1.6745720115E-01 + 1.6598217603E-01 1.6451869193E-01 1.6306667929E-01 1.6162606257E-01 + 1.6019661436E-01 1.5877842892E-01 1.5737144515E-01 1.5597559874E-01 + 1.5459082220E-01 1.5321704480E-01 1.5185413608E-01 1.5050198035E-01 + 1.4916061948E-01 1.4782999147E-01 1.4651003131E-01 1.4520067094E-01 + 1.4390183929E-01 1.4261336529E-01 1.4133521952E-01 1.4006740287E-01 + 1.3880985313E-01 1.3756250528E-01 1.3632529145E-01 1.3509814091E-01 + 1.3388085638E-01 1.3267346745E-01 1.3147594692E-01 1.3028823306E-01 + 1.2911026144E-01 1.2794196497E-01 1.2678327386E-01 1.2563397866E-01 + 1.2449414039E-01 1.2336371725E-01 1.2224264849E-01 1.2113087082E-01 + 1.2002831848E-01 1.1893492314E-01 1.1785047658E-01 1.1677504422E-01 + 1.1570858307E-01 1.1465103380E-01 1.1360233473E-01 1.1256242186E-01 + 1.1153122878E-01 1.1050856147E-01 1.0949446344E-01 1.0848890355E-01 + 1.0749182426E-01 1.0650316589E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.toml new file mode 100644 index 0000000..53b72f1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tl_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.upf new file mode 100644 index 0000000..1f90945 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Tl.upf @@ -0,0 +1,1895 @@ + + + + Tl_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tl 81.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.31232 -0.35082 5 8 4.13746 + 1 3.64398 -0.08711 5 8 3.85498 + 2 3.15798 -0.56910 5 8 6.35778 + 3 3.35206 0.26572 5 8 6.11072 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.73680 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.28166 + 1 2 0.90266 + 2 2 1.15958 + 3 2 1.22937 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 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a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/V.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/V.upf new file mode 100644 index 0000000..5ba4c9b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/V.upf @@ -0,0 +1,1558 @@ + + + + V_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + V 23.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.72984 -2.58111 5 8 6.72517 + 1 1.97239 -1.61849 5 8 8.52961 + 2 2.02001 -0.18980 5 8 7.57582 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.70933 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.40830 + 1 2 2.30431 + 2 2 1.10604 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 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8.8873551681E-02 8.8012239220E-02 + 8.7158691014E-02 8.6312866546E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.toml new file mode 100644 index 0000000..7b05e66 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "W_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.upf new file mode 100644 index 0000000..61356c1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/W.upf @@ -0,0 +1,1894 @@ + + + + W_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + W 74.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.02088 -2.90589 5 8 8.03863 + 1 1.94984 -1.58765 5 8 6.85549 + 2 1.85899 -0.16465 5 8 7.99167 + 3 2.75571 0.11616 5 8 6.50849 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.59195 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.69594 + 1 2 1.53763 + 2 2 1.11689 + 3 2 1.09696 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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8.6901221498E-02 8.5937302746E-02 + 8.4983457783E-02 8.4039691054E-02 8.3105971774E-02 8.2182205061E-02 + 8.1268293217E-02 8.0364135713E-02 7.9469629172E-02 7.8584530121E-02 + 7.7708801712E-02 7.6842437040E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.toml new file mode 100644 index 0000000..d728b48 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Xe_ONCV_PBE-1.1.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.upf new file mode 100644 index 0000000..ebf7d41 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Xe.upf @@ -0,0 +1,1562 @@ + + + + Xe_ONCV_PBE-1.1.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Xe 54.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.01052 -0.72551 5 8 4.78447 + 1 3.01052 -0.30261 5 8 5.38876 + 2 2.70406 -2.18230 5 8 6.88792 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31564 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.39003 + 1 2 0.92996 + 2 2 2.33954 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l 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3.1558525357E-02 3.1087396231E-02 3.0623164178E-02 3.0165778005E-02 + 2.9715144111E-02 2.9271166626E-02 2.8833747403E-02 2.8402786005E-02 + 2.7978014054E-02 2.7559480866E-02 2.7147133507E-02 2.6740887168E-02 + 2.6340655028E-02 2.5946348243E-02 2.5557875937E-02 2.5174999628E-02 + 2.4797749652E-02 2.4426087261E-02 2.4059935873E-02 2.3699217122E-02 + 2.3343850850E-02 2.2993755097E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.toml new file mode 100644 index 0000000..03ac6d6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Y_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.upf new file mode 100644 index 0000000..234a6ee --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Y.upf @@ -0,0 +1,1561 @@ + + + + Y_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Y 39.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29586 -1.76377 5 8 5.62847 + 1 2.08690 -1.02592 5 8 6.34430 + 2 1.85223 -0.09245 5 8 7.02374 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61300 + 1 2 1.58450 + 2 2 1.34808 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + 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2.1319116113E-01 2.1149921405E-01 + 2.0981860582E-01 2.0814931628E-01 2.0649130438E-01 2.0484452627E-01 + 2.0320893531E-01 2.0158448207E-01 1.9997099570E-01 1.9836853623E-01 + 1.9677707930E-01 1.9519658120E-01 1.9362699556E-01 1.9206827334E-01 + 1.9052036280E-01 1.8898309751E-01 1.8745651761E-01 1.8594060684E-01 + 1.8443531967E-01 1.8294060800E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.toml new file mode 100644 index 0000000..e68866b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zn_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.upf new file mode 100644 index 0000000..7b0ae2c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zn.upf @@ -0,0 +1,1558 @@ + + + + Zn_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zn 30.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.96594 -4.74920 5 8 6.06305 + 1 2.06202 -3.06498 5 8 7.61952 + 2 2.06202 -0.37265 5 8 7.96873 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68354 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.52948 + 1 2 3.02399 + 2 2 0.66314 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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3.2189359440E-02 3.1809120738E-02 3.1433113659E-02 3.1061378424E-02 + 3.0693881349E-02 3.0330578940E-02 2.9971426475E-02 2.9616378001E-02 + 2.9265386324E-02 2.8918322028E-02 2.8575210378E-02 2.8236026921E-02 + 2.7900731272E-02 2.7569281932E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.toml new file mode 100644 index 0000000..f53e9ac --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zr_ONCV_PBE-1.0.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.upf b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.upf new file mode 100644 index 0000000..00b03d6 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/Zr.upf @@ -0,0 +1,1561 @@ + + + + Zr_ONCV_PBE-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zr 40.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49215 -2.00302 5 8 5.48929 + 1 1.89419 -1.19294 5 8 7.16220 + 2 2.18569 -0.13226 5 8 6.42328 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.51006 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.83987 + 1 2 1.98432 + 2 2 1.46036 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 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1.7893046036E-01 1.7734805756E-01 + 1.7577823407E-01 1.7422090675E-01 1.7267585465E-01 1.7114308274E-01 + 1.6962257583E-01 1.6811426118E-01 1.6661806287E-01 1.6513390176E-01 + 1.6366169545E-01 1.6220122013E-01 1.6075249074E-01 1.5931548782E-01 + 1.5789013951E-01 1.5647637093E-01 1.5507410415E-01 1.5368325822E-01 + 1.5230362292E-01 1.5093519065E-01 1.4957795379E-01 1.4823184192E-01 + 1.4689678180E-01 1.4557269735E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/meta.toml b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/meta.toml new file mode 100644 index 0000000..c2c59e1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_1.canonical.upf/meta.toml @@ -0,0 +1,10 @@ +functional = "pbe" +collection = "sg15" +program = "oncvpsp2" +extension = "upf" +extra = ["canonical"] +sg_suffix = "ONCV_PBE-1.1" +extracted_on = "2026-03-10T08:37:30.653" +version = "1.1" +type = "nc" +relativistic = "sr" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.toml new file mode 100644 index 0000000..c1cd1d2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ag_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.upf new file mode 100644 index 0000000..3bd1d39 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ag.upf @@ -0,0 +1,1563 @@ + + + + Ag_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ag 47.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66052 -3.64546 5 8 5.98964 + 1 2.56699 -2.29873 5 8 6.43182 + 2 2.47676 -0.39359 5 8 7.30643 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53696 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.44141 + 1 2 2.25356 + 2 2 1.49541 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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6.2393077146E-02 6.1700492099E-02 6.1015303358E-02 6.0337438706E-02 + 5.9666823688E-02 5.9003381600E-02 5.8346986521E-02 5.7697502388E-02 + 5.7054971580E-02 5.6419328303E-02 5.5790504729E-02 5.5168430985E-02 + 5.4553035144E-02 5.3944188524E-02 5.3341783453E-02 5.2745851733E-02 + 5.2156331750E-02 5.1573160033E-02 5.0996271245E-02 5.0425598173E-02 + 4.9861021810E-02 4.9302436364E-02 4.8749875358E-02 4.8203281301E-02 + 4.7662595008E-02 4.7127755593E-02 4.6598700458E-02 4.6075331083E-02 + 4.5557520483E-02 4.5045314586E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.toml new file mode 100644 index 0000000..afacf4e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Al_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.upf new file mode 100644 index 0000000..da81f77 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Al.upf @@ -0,0 +1,1231 @@ + + + + Al_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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8.5856234335E-02 + 8.5099729995E-02 8.4350032869E-02 8.3607078648E-02 8.2870776603E-02 + 8.2140970530E-02 8.1417721111E-02 8.0700973471E-02 7.9990670860E-02 + 7.9286754644E-02 7.8589164292E-02 7.7897813190E-02 7.7212554420E-02 + 7.6533446468E-02 7.5860437783E-02 7.5193475091E-02 7.4532503386E-02 + 7.3877465923E-02 7.3228291074E-02 7.2584818662E-02 7.1947115361E-02 + 7.1315132942E-02 7.0688821596E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.toml new file mode 100644 index 0000000..63046fc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ar_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.upf new file mode 100644 index 0000000..2d970c2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ar.upf @@ -0,0 +1,1231 @@ + + + + Ar_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ar 18.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.67516 -0.89253 5 8 7.97831 + 1 1.78325 -0.37741 5 8 7.45116 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40476 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.88095 + 1 2 3.20739 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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5.8135439967E-03 5.7134282080E-03 + 5.6150326052E-03 5.5183302775E-03 5.4232936975E-03 5.3298947176E-03 + 5.2381045673E-03 5.1478867884E-03 5.0591696205E-03 4.9719787064E-03 + 4.8862900562E-03 4.8020791409E-03 4.7193208899E-03 4.6379896881E-03 + 4.5580513915E-03 4.4794443569E-03 4.4021911038E-03 4.3262703210E-03 + 4.2516602276E-03 4.1783385699E-03 4.1062826199E-03 4.0354644755E-03 + 3.9658232769E-03 3.8973825244E-03 3.8301233522E-03 3.7640264854E-03 + 3.6990722379E-03 3.6352405105E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.toml new file mode 100644 index 0000000..b684d87 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "As_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.upf new file mode 100644 index 0000000..be04336 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/As.upf @@ -0,0 +1,1561 @@ + + + + As_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + As 33.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.94957 -0.53265 5 8 4.03745 + 1 2.01365 -0.19091 5 8 6.31532 + 2 2.94957 0.08462 5 8 4.23486 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56744 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.51497 + 1 2 1.24958 + 2 2 2.05880 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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4.9220904724E-02 4.8650229608E-02 + 4.8086081330E-02 4.7528384859E-02 4.6977063095E-02 4.6431910470E-02 + 4.5892960726E-02 4.5360175740E-02 4.4833489746E-02 4.4312835126E-02 + 4.3798142399E-02 4.3289340209E-02 4.2786233974E-02 4.2288861083E-02 + 4.1797184773E-02 4.1311144266E-02 4.0830677109E-02 4.0355719160E-02 + 3.9886204583E-02 3.9421960568E-02 3.8963003825E-02 3.8509310471E-02 + 3.8060824517E-02 3.7617488457E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.toml new file mode 100644 index 0000000..fd1d8e0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Au_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.upf new file mode 100644 index 0000000..7dc0498 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Au.upf @@ -0,0 +1,1896 @@ + + + + Au_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Au 79.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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3.8018174302E-02 3.7524663244E-02 + 3.7037432779E-02 3.6556408483E-02 3.6081513973E-02 3.5612670897E-02 + 3.5149780941E-02 3.4692643143E-02 3.4241329847E-02 3.3795774423E-02 + 3.3355908492E-02 3.2921661906E-02 3.2492962750E-02 3.2069728555E-02 + 3.1651755665E-02 3.1239121104E-02 3.0831763822E-02 3.0429621189E-02 + 3.0032628996E-02 2.9640721439E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.toml new file mode 100644 index 0000000..a7ee30e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "B_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.upf new file mode 100644 index 0000000..7d885c0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/B.upf @@ -0,0 +1,1229 @@ + + + + B_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + B 5.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.77019 -0.34703 5 8 8.06008 + 1 1.90153 -0.13255 5 8 7.08856 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.37794 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.76885 + 1 2 1.77366 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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2.2966810920E-02 2.2715792565E-02 2.2467583235E-02 2.2222149363E-02 + 2.1979425173E-02 2.1739373118E-02 2.1502002138E-02 2.1267283705E-02 + 2.1035188479E-02 2.0805686313E-02 2.0578746240E-02 2.0354307130E-02 + 2.0132333915E-02 1.9912835769E-02 1.9695786416E-02 1.9481158852E-02 + 1.9268925336E-02 1.9059057394E-02 1.8851503387E-02 1.8646220009E-02 + 1.8443221612E-02 1.8242484074E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.toml new file mode 100644 index 0000000..824c41a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ba_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.upf new file mode 100644 index 0000000..2de3a13 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ba.upf @@ -0,0 +1,1895 @@ + + + + Ba_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ba 56.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.93784 -1.19126 5 8 4.58118 + 1 2.93784 -0.64624 5 8 4.80909 + 2 2.97309 -0.04970 5 8 5.73962 + 3 2.54602 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31429 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.08879 + 1 2 1.60356 + 2 2 1.83660 + 3 2 1.30997 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 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2.7644572714E-01 + 2.7514919820E-01 2.7385579301E-01 2.7256552628E-01 2.7127841155E-01 + 2.6999446123E-01 2.6871368500E-01 2.6743603127E-01 2.6616158028E-01 + 2.6489034845E-01 2.6362235110E-01 2.6235760252E-01 2.6109611588E-01 + 2.5983789440E-01 2.5858290833E-01 2.5733122533E-01 2.5608286189E-01 + 2.5483783350E-01 2.5359615463E-01 2.5235783873E-01 2.5112288775E-01 + 2.4989128047E-01 2.4866307779E-01 2.4743829590E-01 2.4621694999E-01 + 2.4499905429E-01 2.4378462206E-01 2.4257365801E-01 2.4136613884E-01 + 2.4016212347E-01 2.3896162741E-01 2.3776466522E-01 2.3657125052E-01 + 2.3538139599E-01 2.3419511233E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.toml new file mode 100644 index 0000000..d29f8b3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Be_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.upf new file mode 100644 index 0000000..e6c3cd4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Be.upf @@ -0,0 +1,1228 @@ + + + + Be_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Be 4.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34873 -3.90326 5 8 7.76179 + 1 1.89489 0.27661 5 8 7.99088 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.03128 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69710 + 1 2 2.43154 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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3.7869383175E-02 3.7447861247E-02 3.7030797293E-02 + 3.6618147519E-02 3.6209866796E-02 3.5805863632E-02 3.5406094675E-02 + 3.5010567514E-02 3.4619243249E-02 3.4232081769E-02 3.3849041745E-02 + 3.3470080627E-02 3.3095109556E-02 3.2724091678E-02 3.2357033039E-02 + 3.1993897021E-02 3.1634645897E-02 3.1279240824E-02 3.0927641841E-02 + 3.0579769780E-02 3.0235579358E-02 2.9895082114E-02 2.9558243719E-02 + 2.9225028829E-02 2.8895401081E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.toml new file mode 100644 index 0000000..c752776 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Bi_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.upf new file mode 100644 index 0000000..04e1b23 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Bi.upf @@ -0,0 +1,1897 @@ + + + + Bi_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Bi 83.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.59885 -0.53202 5 8 3.57648 + 1 3.68574 -0.16798 5 8 3.63328 + 2 3.00923 -0.99525 5 8 6.40958 + 3 3.35027 0.23560 5 8 5.75105 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.76817 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.12594 + 1 2 1.11002 + 2 2 1.38825 + 3 2 1.25529 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 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1.2576241810E-01 + 1.2446581480E-01 1.2318210005E-01 1.2191130689E-01 1.2065331694E-01 + 1.1940800782E-01 1.1817525313E-01 1.1695492241E-01 1.1574669486E-01 + 1.1455057138E-01 1.1336651251E-01 1.1219440621E-01 1.1103413681E-01 + 1.0988558491E-01 1.0874862741E-01 1.0762291096E-01 1.0650854286E-01 + 1.0540543666E-01 1.0431348679E-01 1.0323258432E-01 1.0216261693E-01 + 1.0110345509E-01 1.0005477740E-01 9.9016706289E-02 9.7989145730E-02 + 9.6971996626E-02 9.5965156801E-02 9.4968520983E-02 9.3981958506E-02 + 9.3005183609E-02 9.2038306208E-02 9.1081236433E-02 9.0133881610E-02 + 8.9196146253E-02 8.8267932044E-02 8.7349125708E-02 8.6439438292E-02 + 8.5538984904E-02 8.4647681745E-02 8.3765442455E-02 8.2892178107E-02 + 8.2027797189E-02 8.1172205593E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.toml new file mode 100644 index 0000000..b89cc98 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Br_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.upf new file mode 100644 index 0000000..1640a6d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Br.upf @@ -0,0 +1,1561 @@ + + + + Br_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Br 35.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49793 -0.73993 5 8 5.10687 + 1 2.49793 -0.28884 5 8 4.46675 + 2 2.49793 0.09432 5 8 4.91674 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.24365 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.26029 + 1 2 1.41324 + 2 2 1.05278 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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2.3817823029E-02 2.3468218045E-02 2.3123553118E-02 2.2783892829E-02 + 2.2449171236E-02 2.2119320717E-02 2.1794271961E-02 2.1473953959E-02 + 2.1158256783E-02 2.0847048998E-02 2.0540369523E-02 2.0238158224E-02 + 1.9940353475E-02 1.9646892141E-02 1.9357709576E-02 1.9072693497E-02 + 1.8791747219E-02 1.8514896992E-02 1.8242088177E-02 1.7973264798E-02 + 1.7708369543E-02 1.7447343755E-02 1.7190083619E-02 1.6936502777E-02 + 1.6686625863E-02 1.6440403393E-02 1.6197784701E-02 1.5958717930E-02 + 1.5723150030E-02 1.5490994331E-02 1.5262154922E-02 1.5036663818E-02 + 1.4814476354E-02 1.4595546819E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.toml new file mode 100644 index 0000000..44a0f88 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "C_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.upf new file mode 100644 index 0000000..813a1d4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/C.upf @@ -0,0 +1,1229 @@ + + + + C_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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1.1040903112E-02 1.0902176185E-02 + 1.0765203733E-02 1.0629964908E-02 1.0496438313E-02 1.0364602001E-02 + 1.0234433467E-02 1.0105888842E-02 9.9789428109E-03 9.8536014070E-03 + 9.7298455850E-03 9.6076558073E-03 9.4870120416E-03 9.3678937587E-03 + 9.2502631410E-03 9.1340914544E-03 9.0193873613E-03 8.9061335154E-03 + 8.7943121298E-03 8.6839049750E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.toml new file mode 100644 index 0000000..6ed89a4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ca_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.upf new file mode 100644 index 0000000..682fa7c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ca.upf @@ -0,0 +1,1559 @@ + + + + Ca_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ca 20.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.24135 -1.73059 5 8 6.36134 + 1 2.46578 -1.02928 5 8 6.21675 + 2 2.40765 -0.00765 5 8 7.67342 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.11158 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.59218 + 1 2 1.25004 + 2 2 1.26452 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 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1.8950955464E-01 1.8810569065E-01 + 1.8671017664E-01 1.8532299189E-01 1.8394403539E-01 1.8257336785E-01 + 1.8121097436E-01 1.7985683631E-01 1.7851093320E-01 1.7717324259E-01 + 1.7584374008E-01 1.7452232205E-01 1.7320903823E-01 1.7190387651E-01 + 1.7060681516E-01 1.6931783060E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.toml new file mode 100644 index 0000000..5dd1191 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cd_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.upf new file mode 100644 index 0000000..3d28276 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cd.upf @@ -0,0 +1,1563 @@ + + + + Cd_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cd 48.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33990 -3.89242 5 8 6.31277 + 1 2.66799 -2.46101 5 8 6.26850 + 2 3.04207 -0.43118 5 8 5.75293 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.67550 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.68443 + 1 2 2.41752 + 2 2 1.20956 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 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4.9381821562E-02 + 4.8823721090E-02 4.8271698509E-02 4.7725687180E-02 4.7185520585E-02 + 4.6651200744E-02 4.6122708644E-02 4.5599987200E-02 4.5082977650E-02 + 4.4571619543E-02 4.4065850733E-02 4.3565518554E-02 4.3070616605E-02 + 4.2581132371E-02 4.2097012698E-02 4.1618202901E-02 4.1144646758E-02 + 4.0676286505E-02 4.0212992774E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.toml new file mode 100644 index 0000000..7a0df53 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cl_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.upf new file mode 100644 index 0000000..a526812 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cl.upf @@ -0,0 +1,1231 @@ + + + + Cl_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cl 17.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.22968 -0.76042 5 8 6.06131 + 1 1.61693 -0.31587 5 8 6.97943 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.79991 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.74762 + 1 2 3.72254 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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1.1398201465E-02 1.1220093988E-02 1.1044755250E-02 + 1.0872145523E-02 1.0702224120E-02 1.0534949394E-02 1.0370278732E-02 + 1.0208122106E-02 1.0048450735E-02 9.8912652901E-03 9.7365299020E-03 + 9.5842078576E-03 9.4342615939E-03 9.2866526940E-03 9.1412955203E-03 + 8.9981718348E-03 8.8572795373E-03 8.7185863581E-03 8.5820592813E-03 + 8.4476645411E-03 8.3153676186E-03 8.1850930447E-03 8.0568194680E-03 + 7.9305482629E-03 7.8062504950E-03 7.6838965727E-03 7.5634562438E-03 + 7.4448985930E-03 7.3281627843E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.toml new file mode 100644 index 0000000..2a8e7ad --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Co_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.upf new file mode 100644 index 0000000..bac47d2 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Co.upf @@ -0,0 +1,1560 @@ + + + + Co_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Co 27.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.15848 -3.76330 5 8 6.19611 + 1 2.05791 -2.41210 5 8 7.48645 + 2 2.18438 -0.30150 5 8 7.72578 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91577 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.56228 + 1 2 2.87477 + 2 2 1.11125 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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9.6081017023E-02 + 9.5058423354E-02 9.4045934801E-02 9.3043618640E-02 9.2051400156E-02 + 9.1069189913E-02 9.0096895054E-02 8.9134419279E-02 8.8181559499E-02 + 8.7238260457E-02 8.6304510210E-02 8.5380224848E-02 8.4465317309E-02 + 8.3559697353E-02 8.2663240241E-02 8.1775750214E-02 8.0897284863E-02 + 8.0027765770E-02 7.9167111612E-02 7.8315238146E-02 7.7472058190E-02 + 7.6637370014E-02 7.5811157681E-02 7.4993396768E-02 7.4184011595E-02 + 7.3382923796E-02 7.2590052306E-02 7.1805293175E-02 7.1028449041E-02 + 7.0259584315E-02 6.9498628821E-02 6.8745509919E-02 6.8000152489E-02 + 6.7262478922E-02 6.6532337090E-02 6.5809648030E-02 6.5094423386E-02 + 6.4386596053E-02 6.3686096658E-02 6.2992853545E-02 6.2306792763E-02 + 6.1627730316E-02 6.0955673425E-02 6.0290595065E-02 5.9632431380E-02 + 5.8981116426E-02 5.8336582161E-02 5.7698758428E-02 5.7067443959E-02 + 5.6442701926E-02 5.5824480589E-02 5.5212719456E-02 5.4607356119E-02 + 5.4008326240E-02 5.3415555395E-02 5.2828862183E-02 5.2248314032E-02 + 5.1673855630E-02 5.1105429917E-02 5.0542978074E-02 4.9986439511E-02 + 4.9435740429E-02 4.8890715736E-02 4.8351427516E-02 4.7817823763E-02 + 4.7289850869E-02 4.6767453615E-02 4.6250575162E-02 4.5739152749E-02 + 4.5233016010E-02 4.4732231565E-02 4.4236750708E-02 4.3746523265E-02 + 4.3261497594E-02 4.2781620570E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.toml new file mode 100644 index 0000000..a010133 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cr_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.upf new file mode 100644 index 0000000..8eff30d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cr.upf @@ -0,0 +1,1560 @@ + + + + Cr_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cr 24.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.20727 -2.86513 5 8 6.20166 + 1 2.37104 -1.81060 5 8 7.48991 + 2 2.37104 -0.22031 5 8 6.97871 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.00637 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.68461 + 1 2 1.75876 + 2 2 0.80224 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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8.5330590364E-02 + 8.4476363008E-02 8.3630165064E-02 8.2791926416E-02 8.1961574644E-02 + 8.1138889091E-02 8.0323951243E-02 7.9516704761E-02 7.8717087136E-02 + 7.7925033755E-02 7.7140477888E-02 7.6363350679E-02 7.5593446121E-02 + 7.4830830586E-02 7.4075457149E-02 7.3327266491E-02 7.2586197353E-02 + 7.1852186520E-02 7.1125168816E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.toml new file mode 100644 index 0000000..5238f37 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cs_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.upf new file mode 100644 index 0000000..007555a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cs.upf @@ -0,0 +1,1565 @@ + + + + Cs_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cs 55.00 9 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.56157 -0.98239 5 8 4.59617 + 1 2.30082 -0.49679 5 8 6.56010 + 2 2.19361 0.04706 5 8 4.28019 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.79098 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.90572 + 1 2 1.86520 + 2 2 1.81189 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 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1.9758931872E-01 1.9696755223E-01 1.9634617557E-01 + 1.9572511663E-01 1.9510438082E-01 1.9448399414E-01 1.9386394708E-01 + 1.9324422948E-01 1.9262483049E-01 1.9200573861E-01 1.9138689446E-01 + 1.9076830663E-01 1.9015000186E-01 1.8953197565E-01 1.8891422295E-01 + 1.8829673810E-01 1.8767951492E-01 1.8706251111E-01 1.8644572581E-01 + 1.8582919185E-01 1.8521290900E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.toml new file mode 100644 index 0000000..9936ecb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Cu_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.upf new file mode 100644 index 0000000..6f99445 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Cu.upf @@ -0,0 +1,1560 @@ + + + + Cu_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cu 29.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91598 -4.40982 5 8 6.64634 + 1 1.87081 -2.84099 5 8 7.69831 + 2 1.89326 -0.34980 5 8 8.82467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68037 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.19623 + 1 2 2.79795 + 2 2 0.83231 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 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3.8696715386E-02 3.8250137031E-02 3.7808513838E-02 3.7371792434E-02 + 3.6939915270E-02 3.6512723217E-02 3.6090276509E-02 3.5672529401E-02 + 3.5259434800E-02 3.4850944261E-02 3.4447007976E-02 3.4047574768E-02 + 3.3652492114E-02 3.3261813874E-02 3.2875500714E-02 3.2493508792E-02 + 3.2115793029E-02 3.1742307110E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.toml new file mode 100644 index 0000000..8e37662 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "F_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.upf new file mode 100644 index 0000000..3d1bf03 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/F.upf @@ -0,0 +1,1229 @@ + + + + F_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + F 9.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.58478 -1.09879 5 8 8.73495 + 1 1.66223 -0.40834 5 8 8.69707 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.97178 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51125 + 1 2 1.53167 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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9.6390454608E-04 9.4641149753E-04 + 9.2923790432E-04 9.1237771640E-04 8.9582021737E-04 8.7955655363E-04 + 8.6358935654E-04 8.4791361793E-04 8.3252422101E-04 8.1741593981E-04 + 8.0258343870E-04 7.8801694228E-04 7.7370904727E-04 7.5966203457E-04 + 7.4587149723E-04 7.3233293435E-04 7.1904175065E-04 7.0599325597E-04 + 6.9317938062E-04 6.8059225437E-04 6.6823465875E-04 6.5610272883E-04 + 6.4419251855E-04 6.3250000039E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.toml new file mode 100644 index 0000000..13d8e94 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Fe_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.upf new file mode 100644 index 0000000..2292791 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Fe.upf @@ -0,0 +1,1560 @@ + + + + Fe_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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5.7764671509E-02 5.7145070644E-02 5.6531661032E-02 5.5924504257E-02 + 5.5323554015E-02 5.4728754250E-02 5.4140047178E-02 5.3557373271E-02 + 5.2980671253E-02 5.2409767101E-02 5.1844702577E-02 5.1285443183E-02 + 5.0731936311E-02 5.0184127769E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.toml new file mode 100644 index 0000000..292a3b7 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ga_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.upf new file mode 100644 index 0000000..a1f3e57 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ga.upf @@ -0,0 +1,1561 @@ + + + + Ga_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ga 31.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.33023 -0.32886 5 8 4.71712 + 1 2.44411 -0.09478 5 8 4.59134 + 2 1.97184 -0.70391 5 8 7.53761 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87996 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.31404 + 1 2 1.17643 + 2 2 0.79440 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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7.0845177892E-02 7.0256135742E-02 6.9672202198E-02 + 6.9093331943E-02 6.8519478153E-02 6.7950592497E-02 6.7386608788E-02 + 6.6827400588E-02 6.6273020687E-02 6.5723428252E-02 6.5178581080E-02 + 6.4638435595E-02 6.4102946834E-02 6.3572062380E-02 6.3045643386E-02 + 6.2523750025E-02 6.2006344380E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.toml new file mode 100644 index 0000000..27e5705 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ge_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.upf new file mode 100644 index 0000000..2233540 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ge.upf @@ -0,0 +1,1561 @@ + + + + Ge_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ge 32.00 5 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66770 -0.43112 5 8 5.50547 + 1 2.54341 -0.14315 5 8 5.20760 + 2 2.66770 -1.07715 5 8 6.35698 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.02762 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61622 + 1 2 1.32070 + 2 2 1.21107 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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6.9256228850E-02 6.8570908556E-02 6.7892333251E-02 6.7220432282E-02 + 6.6555024995E-02 6.5896119173E-02 6.5243693872E-02 6.4597688829E-02 + 6.3958041873E-02 6.3324688916E-02 6.2697563941E-02 6.2076489715E-02 + 6.1461488967E-02 6.0852536040E-02 6.0249574708E-02 5.9652547002E-02 + 5.9061393199E-02 5.8476051818E-02 5.7896360118E-02 5.7322331351E-02 + 5.6753946768E-02 5.6191154082E-02 5.5633899416E-02 5.5082127298E-02 + 5.4535780646E-02 5.3994720846E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.toml new file mode 100644 index 0000000..40c0f3a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "H_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.upf new file mode 100644 index 0000000..9444ae9 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/H.upf @@ -0,0 +1,902 @@ + + + + H_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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4.7953487751E-03 4.7335030098E-03 4.6724373639E-03 4.6121326368E-03 + 4.5525789599E-03 4.4937772672E-03 4.4357189771E-03 4.3783952646E-03 + 4.3217970601E-03 4.2659150477E-03 4.2107269600E-03 4.1562326781E-03 + 4.1024289394E-03 4.0493077557E-03 3.9968609188E-03 3.9450799988E-03 + 3.8939563432E-03 3.8434664007E-03 3.7936159723E-03 3.7443993547E-03 + 3.6958091420E-03 3.6478377293E-03 3.6004773117E-03 3.5537198828E-03 + 3.5075421006E-03 3.4619523711E-03 3.4169441116E-03 3.3725104825E-03 + 3.3286444647E-03 3.2853388583E-03 3.2425862821E-03 3.2003648485E-03 + 3.1586827452E-03 3.1175338565E-03 3.0769118893E-03 3.0368103888E-03 + 2.9972227375E-03 2.9581421546E-03 2.9195492532E-03 2.8814496160E-03 + 2.8438387299E-03 2.8067108257E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.toml new file mode 100644 index 0000000..b0b4733 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "He_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.upf new file mode 100644 index 0000000..b0cbd91 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/He.upf @@ -0,0 +1,902 @@ + + + + He_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + He 2.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99006 -0.57931 5 8 7.17231 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89489 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.34022 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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1.6827199251E-04 1.6471934016E-04 + 1.6123899298E-04 1.5783188622E-04 1.5449700903E-04 1.5123291708E-04 + 1.4803813496E-04 1.4491115594E-04 1.4184981877E-04 1.3885098916E-04 + 1.3591569781E-04 1.3304270867E-04 1.3023075920E-04 1.2747856025E-04 + 1.2478479591E-04 1.2214690042E-04 1.1956350707E-04 1.1703491479E-04 + 1.1456004670E-04 1.1213780330E-04 1.0976706239E-04 1.0744667895E-04 + 1.0517399156E-04 1.0294866863E-04 1.0077059701E-04 9.8638841990E-05 + 9.6552449593E-05 9.4510446524E-05 9.2511840055E-05 9.0554097947E-05 + 8.8637360304E-05 8.6761353642E-05 8.4925269605E-05 8.3128283493E-05 + 8.1369554184E-05 7.9648224055E-05 7.7962046749E-05 7.6311217234E-05 + 7.4695489546E-05 7.3114167136E-05 7.1566539604E-05 7.0051882630E-05 + 6.8569457913E-05 6.7117408964E-05 6.5695689283E-05 6.4304212889E-05 + 6.2942381715E-05 6.1609585981E-05 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.toml new file mode 100644 index 0000000..47b8f03 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hf_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.upf new file mode 100644 index 0000000..b20b2fc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hf.upf @@ -0,0 +1,1896 @@ + + + + Hf_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hf 72.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91063 -2.46280 5 8 8.71531 + 1 2.12716 -1.30732 5 8 7.88813 + 2 2.05238 -0.09882 5 8 7.52245 + 3 3.00632 -0.61866 5 8 7.32892 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.71613 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.27507 + 1 2 1.25601 + 2 2 1.01400 + 3 2 1.39666 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 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1.3820356903E-01 + 1.3688629759E-01 1.3558080049E-01 1.3428699071E-01 1.3300477812E-01 + 1.3173406935E-01 1.3047476788E-01 1.2922664139E-01 1.2798965608E-01 + 1.2676380866E-01 1.2554901562E-01 1.2434519050E-01 1.2315224392E-01 + 1.2197008351E-01 1.2079850906E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.toml new file mode 100644 index 0000000..b100f78 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Hg_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.upf new file mode 100644 index 0000000..682e570 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Hg.upf @@ -0,0 +1,1896 @@ + + + + Hg_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Hg 80.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.34483 -4.34313 5 8 6.55678 + 1 2.31703 -2.44441 5 8 6.68406 + 2 2.18287 -0.36236 5 8 6.85469 + 3 3.23583 0.20858 5 8 4.90290 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52621 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.09261 + 1 2 2.40599 + 2 2 1.54805 + 3 2 1.66977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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7.3066264987E-02 7.2119412514E-02 7.1184483757E-02 + 7.0261458043E-02 6.9350194679E-02 6.8450548519E-02 6.7562369950E-02 + 6.6685429934E-02 6.5819482037E-02 6.4964572538E-02 6.4120572410E-02 + 6.3287348607E-02 6.2464764033E-02 6.1652677529E-02 6.0850720133E-02 + 6.0058990100E-02 5.9277376842E-02 5.8505758744E-02 5.7744010539E-02 + 5.6992003282E-02 5.6249480643E-02 5.5516348684E-02 5.4792596690E-02 + 5.4078113809E-02 5.3372785893E-02 5.2676495477E-02 5.1989106106E-02 + 5.1310320707E-02 5.0640230008E-02 4.9978733246E-02 4.9325726689E-02 + 4.8681103618E-02 4.8044754314E-02 4.7416465605E-02 4.6796138627E-02 + 4.6183777380E-02 4.5579287852E-02 4.4982573349E-02 4.4393534471E-02 + 4.3812069107E-02 4.3237913233E-02 4.2671114206E-02 4.2111611126E-02 + 4.1559316613E-02 4.1014140859E-02 4.0475991614E-02 3.9944748325E-02 + 3.9420195919E-02 3.8902403149E-02 3.8391291264E-02 3.7886779335E-02 + 3.7388784243E-02 3.6897220670E-02 3.6411944476E-02 3.5932822434E-02 + 3.5459889431E-02 3.4993072734E-02 3.4532297650E-02 3.4077487512E-02 + 3.3628563672E-02 3.3185374611E-02 3.2747834031E-02 3.2315958621E-02 + 3.1889681436E-02 3.1468933768E-02 3.1053645134E-02 3.0643743268E-02 + 3.0239082841E-02 2.9839594489E-02 2.9445290455E-02 2.9056109328E-02 + 2.8671988110E-02 2.8292862210E-02 2.7918665436E-02 2.7549269895E-02 + 2.7184597950E-02 2.6824669025E-02 2.6469426965E-02 2.6118814193E-02 + 2.5772771704E-02 2.5431239056E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.toml new file mode 100644 index 0000000..0e642da --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "I_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.upf new file mode 100644 index 0000000..cba1e1f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/I.upf @@ -0,0 +1,1564 @@ + + + + I_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + I 53.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.38764 -0.63971 5 8 3.07072 + 1 3.33444 -0.26040 5 8 3.93841 + 2 3.17908 -1.84771 5 8 8.33670 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.66937 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.60066 + 1 2 1.13374 + 2 2 1.87444 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 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1.0019420523E-01 9.8845954763E-02 + 9.7515545753E-02 9.6202598678E-02 9.4906747648E-02 9.3628048193E-02 + 9.2366292129E-02 9.1121264890E-02 8.9892745490E-02 8.8680492209E-02 + 8.7483937203E-02 8.6303242070E-02 8.5138216481E-02 8.3988664348E-02 + 8.2854383791E-02 8.1735167112E-02 8.0630569382E-02 7.9540517065E-02 + 7.8464952516E-02 7.7403697083E-02 7.6356566902E-02 7.5323372866E-02 + 7.4303848539E-02 7.3297620861E-02 7.2304784374E-02 7.1325176805E-02 + 7.0358631190E-02 6.9404975853E-02 6.8464034379E-02 6.7535412490E-02 + 6.6619069551E-02 6.5714953068E-02 6.4822911870E-02 6.3942790552E-02 + 6.3074429454E-02 6.2217638473E-02 6.1372017559E-02 6.0537692459E-02 + 5.9714526695E-02 5.8902379994E-02 5.8101108268E-02 5.7310563593E-02 + 5.6530483228E-02 5.5760674269E-02 5.5001173992E-02 5.4251856141E-02 + 5.3512591044E-02 5.2783245597E-02 5.2063683239E-02 5.1353600008E-02 + 5.0652944375E-02 4.9961693772E-02 4.9279731831E-02 4.8606939108E-02 + 4.7943193077E-02 4.7288368109E-02 4.6642145470E-02 4.6004557239E-02 + 4.5375547239E-02 4.4755008590E-02 4.4142831655E-02 4.3538904027E-02 + 4.2943110517E-02 4.2355139362E-02 4.1775057196E-02 4.1202797071E-02 + 4.0638261156E-02 4.0081349151E-02 3.9531958275E-02 3.8989983255E-02 + 3.8455137030E-02 3.7927479903E-02 3.7406953389E-02 3.6893468238E-02 + 3.6386932993E-02 3.5887253978E-02 3.5394335286E-02 3.4907929069E-02 + 3.4428055600E-02 3.3954680637E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.toml new file mode 100644 index 0000000..2501f27 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "In_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.upf new file mode 100644 index 0000000..2eda205 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/In.upf @@ -0,0 +1,1564 @@ + + + + In_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + In 49.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.35753 -0.30176 5 8 3.91777 + 1 3.43859 -0.09256 5 8 4.23392 + 2 2.67664 -0.68439 5 8 5.49940 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74217 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.13970 + 1 2 0.93159 + 2 2 1.43255 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 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1.2065551391E-01 1.1965173959E-01 + 1.1865670112E-01 1.1767027090E-01 1.1669227208E-01 1.1572276764E-01 + 1.1476168608E-01 1.1380895328E-01 1.1286449244E-01 1.1192822408E-01 + 1.1099998159E-01 1.1007969145E-01 1.0916737080E-01 1.0826295189E-01 + 1.0736636452E-01 1.0647753607E-01 1.0559639142E-01 1.0472274209E-01 + 1.0385658270E-01 1.0299790044E-01 1.0214663138E-01 1.0130270935E-01 + 1.0046606593E-01 9.9636630424E-02 9.8814207502E-02 9.7998827958E-02 + 9.7190463998E-02 9.6389055543E-02 9.5594540457E-02 9.4806854533E-02 + 9.4025931482E-02 9.3251582258E-02 9.2483845342E-02 9.1722691528E-02 + 9.0968064577E-02 9.0219906364E-02 8.9478156863E-02 8.8742754137E-02 + 8.8013526933E-02 8.7290496267E-02 8.6573643561E-02 8.5862916370E-02 + 8.5158260514E-02 8.4459620074E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.toml new file mode 100644 index 0000000..4ee7602 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ir_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.upf new file mode 100644 index 0000000..ba140c0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ir.upf @@ -0,0 +1,1896 @@ + + + + Ir_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ir 77.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29513 -3.60092 5 8 7.00413 + 1 2.11127 -2.01014 5 8 7.73431 + 2 2.29513 -0.26267 5 8 6.62769 + 3 2.87898 0.19712 5 8 5.92437 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40737 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.36825 + 1 2 1.96547 + 2 2 1.83951 + 3 2 1.41793 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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5.2890289960E-02 5.2232461083E-02 + 5.1582591049E-02 5.0940594315E-02 5.0306382957E-02 4.9679866650E-02 + 4.9060952666E-02 4.8449533914E-02 4.7845351490E-02 4.7248501292E-02 + 4.6658904256E-02 4.6076479167E-02 4.5501142642E-02 4.4932809124E-02 + 4.4371390867E-02 4.3816623202E-02 4.3268607403E-02 4.2727271358E-02 + 4.2192540299E-02 4.1664337507E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.toml new file mode 100644 index 0000000..42efd63 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "K_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.upf new file mode 100644 index 0000000..052c3ca --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/K.upf @@ -0,0 +1,1559 @@ + + + + K_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + K 19.00 3 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.17031 -1.29884 5 8 5.88121 + 1 2.33134 -0.69139 5 8 5.98033 + 2 2.35932 0.21071 5 8 6.69467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.06919 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.21361 + 1 2 1.74240 + 2 2 1.72705 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 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1.5873453596E-01 + 1.5808599850E-01 1.5743786392E-01 1.5679015563E-01 1.5614289952E-01 + 1.5549612185E-01 1.5484984874E-01 1.5420410613E-01 1.5355891981E-01 + 1.5291431926E-01 1.5227032626E-01 1.5162696495E-01 1.5098425990E-01 + 1.5034223549E-01 1.4970091593E-01 1.4906032525E-01 1.4842049051E-01 + 1.4778143275E-01 1.4714317399E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.toml new file mode 100644 index 0000000..c749844 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Kr_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.upf new file mode 100644 index 0000000..a775f5f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Kr.upf @@ -0,0 +1,1561 @@ + + + + Kr_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Kr 36.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.80229 -0.84704 5 8 4.94079 + 1 2.86994 -0.33984 5 8 4.26206 + 2 2.86994 0.12317 5 8 4.58079 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.45769 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.42340 + 1 2 1.52195 + 2 2 1.31977 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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1.5348883839E-02 1.5101898185E-02 + 1.4858797126E-02 1.4619581052E-02 1.4384192547E-02 1.4152572811E-02 + 1.3924661656E-02 1.3700397495E-02 1.3479630732E-02 1.3262364807E-02 + 1.3048577893E-02 1.2838218123E-02 1.2631232410E-02 1.2427566438E-02 + 1.2227164656E-02 1.2029877886E-02 1.1835737503E-02 1.1644711554E-02 + 1.1456753352E-02 1.1271815135E-02 1.1089848056E-02 1.0910802183E-02 + 1.0734537765E-02 1.0561092671E-02 1.0390434758E-02 1.0222522150E-02 + 1.0057312021E-02 9.8947605964E-03 9.7348231416E-03 9.5773762955E-03 + 9.4224474273E-03 9.2700120925E-03 9.1200328576E-03 8.9724714570E-03 + 8.8272887886E-03 8.6844449103E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.toml new file mode 100644 index 0000000..8a0a64e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "La_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.upf new file mode 100644 index 0000000..83d1e6c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/La.upf @@ -0,0 +1,1895 @@ + + + + La_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + La 57.00 9 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 2.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.88630 -1.37183 5 8 4.59909 + 1 2.88630 -0.76920 5 8 4.82771 + 2 2.92093 -0.07880 5 8 5.74897 + 3 2.47169 -0.10070 5 8 7.65618 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.27369 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.25690 + 1 2 1.55615 + 2 2 1.82348 + 3 2 1.29328 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 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2.5798952508E-01 2.5635774111E-01 + 2.5473403781E-01 2.5311834505E-01 2.5151064420E-01 2.4991097940E-01 + 2.4831933867E-01 2.4673570797E-01 2.4516007112E-01 2.4359240982E-01 + 2.4203264499E-01 2.4048077424E-01 2.3893683062E-01 2.3740080043E-01 + 2.3587266801E-01 2.3435241562E-01 2.3284002354E-01 2.3133541220E-01 + 2.2983857727E-01 2.2834954969E-01 2.2686831421E-01 2.2539485367E-01 + 2.2392914898E-01 2.2247117908E-01 2.2102087230E-01 2.1957820476E-01 + 2.1814321403E-01 2.1671588350E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.toml new file mode 100644 index 0000000..fb330db --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Li_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.upf new file mode 100644 index 0000000..86f5567 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Li.upf @@ -0,0 +1,1228 @@ + + + + Li_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Li 3.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74553 -1.90562 5 8 7.75888 + 1 1.40824 0.11292 5 8 11.11410 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.80000 + 1 2 1.03347 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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9.5349516086E-02 + 9.4755327333E-02 9.4163964447E-02 9.3575438381E-02 9.2989747485E-02 + 9.2406889385E-02 9.1826860975E-02 9.1249658416E-02 9.0675256466E-02 + 9.0103663213E-02 8.9534885962E-02 8.8968921779E-02 8.8405767024E-02 + 8.7845417348E-02 8.7287867690E-02 8.6733090454E-02 8.6181093799E-02 + 8.5631883902E-02 8.5085456744E-02 8.4541807624E-02 8.4000931157E-02 + 8.3462821266E-02 8.2927450940E-02 8.2394822920E-02 8.1864945075E-02 + 8.1337812493E-02 8.0813419604E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.toml new file mode 100644 index 0000000..9842c8c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mg_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.upf new file mode 100644 index 0000000..c89345a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mg.upf @@ -0,0 +1,1230 @@ + + + + Mg_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mg 12.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.23189 -2.93427 5 8 10.54420 + 1 2.49013 -1.71303 5 8 6.93037 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.86130 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.76134 + 1 2 1.66415 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 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1.4755375615E-01 1.4622858533E-01 1.4491386869E-01 1.4360955125E-01 + 1.4231557466E-01 1.4103187709E-01 1.3975835279E-01 1.3849488932E-01 + 1.3724152395E-01 1.3599820172E-01 1.3476486449E-01 1.3354145083E-01 + 1.3232788962E-01 1.3112399775E-01 1.2992984497E-01 1.2874537694E-01 + 1.2757053627E-01 1.2640526248E-01 1.2524949203E-01 1.2410306582E-01 + 1.2296598164E-01 1.2183822348E-01 1.2071973520E-01 1.1961045776E-01 + 1.1851032923E-01 1.1741924550E-01 1.1633709301E-01 1.1526390921E-01 + 1.1419963961E-01 1.1314422700E-01 1.1209761146E-01 1.1105973029E-01 + 1.1003041436E-01 1.0900968867E-01 1.0799752466E-01 1.0699386726E-01 + 1.0599865887E-01 1.0501183930E-01 1.0403331424E-01 1.0306295860E-01 + 1.0210081637E-01 1.0114683491E-01 1.0020095918E-01 9.9263131737E-02 + 9.8333292743E-02 9.7411304518E-02 9.6497136928E-02 9.5590789624E-02 + 9.4692210339E-02 9.3801344566E-02 9.2918135546E-02 9.2042524250E-02 + 9.1174342077E-02 9.0313630654E-02 8.9460355725E-02 8.8614465840E-02 + 8.7775907448E-02 8.6944624894E-02 8.6120551609E-02 8.5303526229E-02 + 8.4493612493E-02 8.3690762083E-02 8.2894924733E-02 8.2106048218E-02 + 8.1324078344E-02 8.0548936882E-02 7.9780494007E-02 7.9018799827E-02 + 7.8263807386E-02 7.7515467909E-02 7.6773730798E-02 7.6038543616E-02 + 7.5309827004E-02 7.4587461980E-02 7.3871494697E-02 7.3161879814E-02 + 7.2458570299E-02 7.1761517420E-02 7.1070670739E-02 7.0385959697E-02 + 6.9707256435E-02 6.9034612435E-02 6.8367984170E-02 6.7707326546E-02 + 6.7052592891E-02 6.6403734949E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.toml new file mode 100644 index 0000000..12aa9ba --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mn_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.upf new file mode 100644 index 0000000..ea56f63 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mn.upf @@ -0,0 +1,1560 @@ + + + + Mn_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mn 25.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.47442 -3.15601 5 8 6.16880 + 1 2.47442 -2.00626 5 8 7.85878 + 2 2.11898 -0.24883 5 8 7.59051 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92612 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96832 + 1 2 1.95591 + 2 2 1.09448 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 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1.2727616819E-01 + 1.2600374669E-01 1.2474316160E-01 1.2349431379E-01 1.2225708450E-01 + 1.2103121483E-01 1.1981678921E-01 1.1861372090E-01 1.1742191945E-01 + 1.1624129065E-01 1.1507173658E-01 1.1391302636E-01 1.1276514824E-01 + 1.1162807252E-01 1.1050171359E-01 1.0938598238E-01 1.0828078632E-01 + 1.0718598226E-01 1.0610139376E-01 1.0502707210E-01 1.0396293663E-01 + 1.0290890349E-01 1.0186488560E-01 1.0083079262E-01 9.9806404039E-02 + 9.8791721063E-02 9.7786712953E-02 9.6791301100E-02 9.5805403913E-02 + 9.4828936804E-02 9.3861789207E-02 9.2903752882E-02 9.1954899089E-02 + 9.1015154446E-02 9.0084442820E-02 8.9162685313E-02 8.8249800244E-02 + 8.7345629352E-02 8.6450079287E-02 8.5563169806E-02 8.4684830149E-02 + 8.3814987011E-02 8.2953564523E-02 8.2100484240E-02 8.1255556923E-02 + 8.0418771321E-02 7.9590110291E-02 7.8769505979E-02 7.7956888178E-02 + 7.7152184307E-02 7.6355319407E-02 7.5566088497E-02 7.4784531212E-02 + 7.4010608072E-02 7.3244254340E-02 7.2485403107E-02 7.1733985277E-02 + 7.0989929552E-02 7.0253028813E-02 6.9523344878E-02 6.8800829687E-02 + 6.8085421773E-02 6.7377057664E-02 6.6675671874E-02 6.5981196892E-02 + 6.5293435613E-02 6.4612446002E-02 6.3938184047E-02 6.3270591644E-02 + 6.2609608846E-02 6.1955173854E-02 6.1307223002E-02 6.0665580201E-02 + 6.0030276040E-02 5.9401281925E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.toml new file mode 100644 index 0000000..0f1196c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Mo_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.upf new file mode 100644 index 0000000..66de49b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Mo.upf @@ -0,0 +1,1563 @@ + + + + Mo_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mo 42.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.31752 -2.46589 5 8 6.14340 + 1 2.51934 -1.51012 5 8 5.89847 + 2 2.58017 -0.20772 5 8 5.73514 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54485 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.28660 + 1 2 1.55891 + 2 2 1.36726 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 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1.1886594232E-01 + 1.1767986092E-01 1.1650484749E-01 1.1534073454E-01 1.1418757686E-01 + 1.1304528757E-01 1.1191377678E-01 1.1079295152E-01 1.0968271577E-01 + 1.0858289449E-01 1.0749334067E-01 1.0641410230E-01 1.0534509659E-01 + 1.0428623798E-01 1.0323743808E-01 1.0219860566E-01 1.0116958341E-01 + 1.0015020954E-01 9.9140541810E-02 9.8140501753E-02 9.7150008314E-02 + 9.6168977836E-02 9.5197324047E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.toml new file mode 100644 index 0000000..ecd509f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "N_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.upf new file mode 100644 index 0000000..cadaf2f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/N.upf @@ -0,0 +1,1229 @@ + + + + N_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + N 7.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.60510 -0.68291 5 8 8.23432 + 1 1.51217 -0.26055 5 8 9.22597 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10894 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.24547 + 1 2 2.62189 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.1427172687E-03 + 5.0683343788E-03 4.9950312539E-03 4.9227912853E-03 4.8515687340E-03 + 4.7813750353E-03 4.7121997609E-03 4.6440289052E-03 4.5768481253E-03 + 4.5106427395E-03 4.4453977254E-03 4.3810706748E-03 4.3176734098E-03 + 4.2551961414E-03 4.1936262246E-03 4.1329507155E-03 4.0731563697E-03 + 4.0142296411E-03 3.9561335025E-03 3.8988752210E-03 3.8424479521E-03 + 3.7868403151E-03 3.7320406643E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.toml new file mode 100644 index 0000000..b817bcb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Na_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.upf new file mode 100644 index 0000000..94f2a2b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Na.upf @@ -0,0 +1,1230 @@ + + + + Na_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Na 11.00 1 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.46091 -2.08564 5 8 11.34970 + 1 2.29870 -1.05371 5 8 6.70750 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.31220 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.98480 + 1 2 1.02640 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 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1.0834277519E-01 1.0771332110E-01 1.0708644048E-01 1.0646213792E-01 + 1.0584041734E-01 1.0522128202E-01 1.0460473461E-01 1.0399077383E-01 + 1.0337938530E-01 1.0277059160E-01 1.0216439559E-01 1.0156079948E-01 + 1.0095980487E-01 1.0036141267E-01 9.9765619598E-02 9.9172408746E-02 + 9.8581802394E-02 9.7993801878E-02 9.7408407909E-02 9.6825620574E-02 + 9.6245439330E-02 9.5667861199E-02 9.5092862628E-02 9.4520467726E-02 + 9.3950676505E-02 9.3383488370E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.toml new file mode 100644 index 0000000..49fef72 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Nb_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.upf new file mode 100644 index 0000000..abac4ff --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Nb.upf @@ -0,0 +1,1563 @@ + + + + Nb_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Nb 41.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.65987 -2.23546 5 8 7.07977 + 1 1.62074 -1.35297 5 8 7.18907 + 2 1.64019 -0.17034 5 8 7.38780 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45576 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.06334 + 1 2 2.08284 + 2 2 1.25266 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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1.2967147600E-01 1.2842863933E-01 + 1.2719689740E-01 1.2597616312E-01 1.2476634638E-01 1.2356731866E-01 + 1.2237885808E-01 1.2120105288E-01 1.2003382528E-01 1.1887709472E-01 + 1.1773077785E-01 1.1659478851E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.toml new file mode 100644 index 0000000..ea439aa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ne_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.upf new file mode 100644 index 0000000..09b2cc1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ne.upf @@ -0,0 +1,1229 @@ + + + + Ne_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ne 10.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.62070 -1.33786 5 8 7.96858 + 1 2.65215 -0.49002 5 8 6.60628 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.62070 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.54861 + 1 2 1.11000 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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5.4337649224E-04 5.3256995443E-04 5.2197983193E-04 5.1160188817E-04 + 5.0143179608E-04 4.9146513762E-04 4.8168941231E-04 4.7210855966E-04 + 4.6271944366E-04 4.5351842717E-04 4.4450179568E-04 4.3566575686E-04 + 4.2700550913E-04 4.1851149627E-04 4.1018724917E-04 4.0202965480E-04 + 3.9403553408E-04 3.8620164158E-04 3.7852466519E-04 3.7099978013E-04 + 3.6361978704E-04 3.5638733832E-04 3.4929972145E-04 3.4235416738E-04 + 3.3554785028E-04 3.2887788726E-04 3.2234000651E-04 3.1592793527E-04 + 3.0964407290E-04 3.0348606402E-04 2.9745150498E-04 2.9153794363E-04 + 2.8574287909E-04 2.8006299590E-04 2.7449189535E-04 2.6903218197E-04 + 2.6368181747E-04 2.5843872243E-04 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.toml new file mode 100644 index 0000000..ef867fc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ni_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.upf new file mode 100644 index 0000000..efb3f55 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ni.upf @@ -0,0 +1,1560 @@ + + + + Ni_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ni 28.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.18311 -4.08136 5 8 6.78087 + 1 2.18311 -2.62346 5 8 7.57642 + 2 2.26265 -0.32612 5 8 8.25154 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.86951 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.87398 + 1 2 3.05568 + 2 2 1.27575 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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4.6651095888E-02 4.6126077700E-02 4.5606636361E-02 4.5092794127E-02 + 4.4584498151E-02 4.4081693963E-02 4.3584325471E-02 4.3092334946E-02 + 4.2605611982E-02 4.2124085210E-02 4.1647773005E-02 4.1176625825E-02 + 4.0710592648E-02 4.0249620967E-02 3.9793656782E-02 3.9342601591E-02 + 3.8896376416E-02 3.8455005321E-02 3.8018442038E-02 3.7586638954E-02 + 3.7159547096E-02 3.6737116132E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.toml new file mode 100644 index 0000000..17aad39 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "O_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.upf new file mode 100644 index 0000000..b8bae17 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/O.upf @@ -0,0 +1,1229 @@ + + + + O_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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2.1491007974E-03 2.1139679998E-03 2.0794109580E-03 + 2.0454209566E-03 2.0119890803E-03 1.9791062132E-03 1.9467630375E-03 + 1.9149447857E-03 1.8836339902E-03 1.8528364927E-03 1.8225445192E-03 + 1.7927501202E-03 1.7634451708E-03 1.7346213692E-03 1.7062663468E-03 + 1.6783624620E-03 1.6509161204E-03 1.6239204100E-03 1.5973682657E-03 + 1.5712524689E-03 1.5455656462E-03 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.toml new file mode 100644 index 0000000..cfb78b5 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Os_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.upf new file mode 100644 index 0000000..3891c7a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Os.upf @@ -0,0 +1,1896 @@ + + + + Os_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Os 76.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74644 -3.36448 5 8 7.69317 + 1 1.85377 -1.86833 5 8 7.25952 + 2 1.49557 -0.22987 5 8 7.69456 + 3 2.58887 0.25270 5 8 4.79818 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19228 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.13859 + 1 2 1.82169 + 2 2 0.80862 + 3 2 1.22985 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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5.5565040281E-02 5.4891369787E-02 5.4225627285E-02 + 5.3567719657E-02 5.2917490673E-02 5.2274777431E-02 5.1639633580E-02 + 5.1011979703E-02 5.0391734228E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.toml new file mode 100644 index 0000000..695f0e0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "P_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.upf new file mode 100644 index 0000000..3fa603d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/P.upf @@ -0,0 +1,1231 @@ + + + + P_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + P 15.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58990 -0.51336 5 8 6.93562 + 1 1.72641 -0.20237 5 8 8.86236 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.09720 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.22971 + 1 2 2.53859 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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3.7927164235E-02 + 3.7465420344E-02 3.7009105220E-02 3.6558288438E-02 3.6112909702E-02 + 3.5672907019E-02 3.5238216695E-02 3.4808773323E-02 3.4384490145E-02 + 3.3965209289E-02 3.3550986373E-02 3.3141765745E-02 3.2737490225E-02 + 3.2338101094E-02 3.1943538088E-02 3.1553720211E-02 3.1168501761E-02 + 3.0787935502E-02 3.0411970239E-02 3.0040553397E-02 2.9673631014E-02 + 2.9311147738E-02 2.8953037877E-02 2.8599147075E-02 2.8249534656E-02 + 2.7904153673E-02 2.7562955936E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.toml new file mode 100644 index 0000000..b10d019 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pb_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.upf new file mode 100644 index 0000000..829414f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pb.upf @@ -0,0 +1,1897 @@ + + + + Pb_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pb 82.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.55686 -0.44247 5 8 3.96156 + 1 3.59954 -0.12854 5 8 3.58114 + 2 3.31119 -0.77825 5 8 6.04705 + 3 3.59954 0.26797 5 8 5.62297 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.90401 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.14841 + 1 2 1.10423 + 2 2 1.17152 + 3 2 1.22641 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 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1.4468639546E-01 1.4339950811E-01 1.4212375178E-01 1.4085924229E-01 + 1.3960589421E-01 1.3836361279E-01 1.3713229976E-01 1.3591185326E-01 + 1.3470209613E-01 1.3350285959E-01 1.3231419878E-01 1.3113602673E-01 + 1.2996825320E-01 1.2881078468E-01 1.2766352438E-01 1.2652624627E-01 + 1.2539891080E-01 1.2428151497E-01 1.2317397617E-01 1.2207620880E-01 + 1.2098812426E-01 1.1990963089E-01 1.1884047483E-01 1.1778070222E-01 + 1.1673027168E-01 1.1568910508E-01 1.1465712153E-01 1.1363423736E-01 + 1.1262036611E-01 1.1161524437E-01 1.1061896471E-01 1.0963146588E-01 + 1.0865267425E-01 1.0768251367E-01 1.0672090540E-01 1.0576776817E-01 + 1.0482284482E-01 1.0388623962E-01 1.0295788817E-01 1.0203772133E-01 + 1.0112566764E-01 1.0022165328E-01 9.9325602076E-02 9.8437276951E-02 + 9.7556763287E-02 9.6684008341E-02 9.5818947412E-02 9.4961513659E-02 + 9.4111638087E-02 9.3269249536E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.toml new file mode 100644 index 0000000..91d3bd4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pd_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.upf new file mode 100644 index 0000000..4139ffb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pd.upf @@ -0,0 +1,1563 @@ + + + + Pd_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pd 46.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.44164 -3.40292 5 8 5.62509 + 1 2.41269 -2.13844 5 8 5.81435 + 2 2.24604 -0.35620 5 8 6.62505 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.41052 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.20303 + 1 2 2.09163 + 2 2 1.16310 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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5.8835693212E-02 5.8187192013E-02 5.7545566887E-02 5.6910628192E-02 + 5.6282384288E-02 5.5660812459E-02 5.5045849166E-02 5.4437428987E-02 + 5.3835484607E-02 5.3239946804E-02 5.2650648277E-02 5.2067573024E-02 + 5.1490712705E-02 5.0920008133E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.toml new file mode 100644 index 0000000..deb5f49 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Pt_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.upf new file mode 100644 index 0000000..9b47b3e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Pt.upf @@ -0,0 +1,1896 @@ + + + + Pt_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pt 78.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 8.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.32041 -3.84261 5 8 7.09026 + 1 2.32041 -2.15331 5 8 6.90276 + 2 2.21230 -0.29566 5 8 6.72730 + 3 3.01673 0.19775 5 8 5.51061 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.42287 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.60366 + 1 2 2.11067 + 2 2 1.75768 + 3 2 1.52628 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 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4.4601251804E-02 4.4033218962E-02 + 4.3472254292E-02 4.2918277612E-02 4.2371206578E-02 4.1830956668E-02 + 4.1297441175E-02 4.0770461440E-02 4.0249985300E-02 3.9736003382E-02 + 3.9228441823E-02 3.8727224803E-02 3.8232274547E-02 3.7743511304E-02 + 3.7260759746E-02 3.6783970787E-02 3.6313146909E-02 3.5848220291E-02 + 3.5389121353E-02 3.4935778752E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.toml new file mode 100644 index 0000000..f6c9c1c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rb_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.upf new file mode 100644 index 0000000..9893043 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rb.upf @@ -0,0 +1,1562 @@ + + + + Rb_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rb 37.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.18390 -1.17207 5 8 5.07318 + 1 2.99956 -0.58667 5 8 5.66455 + 2 2.89411 0.16049 5 8 6.12562 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.39126 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09006 + 1 2 1.19211 + 2 2 1.22508 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 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1.8470316040E-01 1.8406550163E-01 1.8342757036E-01 1.8278939816E-01 + 1.8215100230E-01 1.8151239978E-01 1.8087360730E-01 1.8023464129E-01 + 1.7959549777E-01 1.7895620929E-01 1.7831680059E-01 1.7767729040E-01 + 1.7703769719E-01 1.7639803920E-01 1.7575833438E-01 1.7511858102E-01 + 1.7447881664E-01 1.7383906280E-01 1.7319933920E-01 1.7255966529E-01 + 1.7192006034E-01 1.7128054332E-01 1.7064111634E-01 1.7000181629E-01 + 1.6936266385E-01 1.6872367925E-01 1.6808488251E-01 1.6744629342E-01 + 1.6680793157E-01 1.6616980334E-01 1.6553194183E-01 1.6489436808E-01 + 1.6425710247E-01 1.6362016515E-01 1.6298357608E-01 1.6234735502E-01 + 1.6171151239E-01 1.6107607613E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.toml new file mode 100644 index 0000000..4e46951 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Re_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.upf new file mode 100644 index 0000000..f850c08 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Re.upf @@ -0,0 +1,1896 @@ + + + + Re_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Re 75.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.99393 -3.13294 5 8 7.07691 + 1 2.06658 -1.72761 5 8 6.99225 + 2 1.79096 -0.19723 5 8 7.20092 + 3 2.62339 0.16818 5 8 5.49434 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19385 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.91452 + 1 2 1.67916 + 2 2 1.16185 + 3 2 1.28210 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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7.7249071453E-02 7.6352021341E-02 + 7.5464862558E-02 7.4587540803E-02 7.3720048682E-02 7.2862287792E-02 + 7.2014156858E-02 7.1175551722E-02 7.0346365328E-02 6.9526354726E-02 + 6.8715469970E-02 6.7913706039E-02 6.7120971256E-02 6.6337171333E-02 + 6.5562209358E-02 6.4795985780E-02 6.4038289271E-02 6.3289037808E-02 + 6.2548245854E-02 6.1815828315E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.toml new file mode 100644 index 0000000..079557d --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Rh_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.upf new file mode 100644 index 0000000..f0e2001 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Rh.upf @@ -0,0 +1,1563 @@ + + + + Rh_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rh 45.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40816 -3.16433 5 8 5.70251 + 1 2.55616 -1.97988 5 8 5.59007 + 2 2.58683 -0.31897 5 8 5.53303 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.53047 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.96888 + 1 2 1.93145 + 2 2 1.61536 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 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7.4793775433E-02 7.3986451805E-02 + 7.3187494659E-02 7.2396820136E-02 7.1614341844E-02 7.0839825612E-02 + 7.0073313597E-02 6.9314762077E-02 6.8564096876E-02 6.7821241525E-02 + 6.7086117253E-02 6.6358642970E-02 6.5638594148E-02 6.4926017296E-02 + 6.4220869563E-02 6.3523081433E-02 6.2832581291E-02 6.2149295417E-02 + 6.1473147969E-02 6.0803937009E-02 6.0141685150E-02 5.9486363948E-02 + 5.8837908491E-02 5.8196251953E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.toml new file mode 100644 index 0000000..df0c836 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ru_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.upf new file mode 100644 index 0000000..09dbeeb --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ru.upf @@ -0,0 +1,1563 @@ + + + + Ru_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ru 44.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.58325 -2.92914 5 8 5.63432 + 1 2.52236 -1.82267 5 8 5.80226 + 2 2.61425 -0.28187 5 8 5.77581 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.52836 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.73849 + 1 2 2.00836 + 2 2 1.58175 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 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8.6215848444E-02 8.5303496137E-02 + 8.4400380153E-02 8.3506407786E-02 8.2621362100E-02 8.1745212381E-02 + 8.0877948623E-02 8.0019491134E-02 7.9169757687E-02 7.8328663501E-02 + 7.7496121232E-02 7.6671920335E-02 7.5856041822E-02 7.5048473160E-02 + 7.4249139390E-02 7.3457963229E-02 7.2674865050E-02 7.1899762881E-02 + 7.1132467129E-02 7.0372939362E-02 6.9621179335E-02 6.8877116816E-02 + 6.8140679445E-02 6.7411792721E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.toml new file mode 100644 index 0000000..441809c --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "S_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.upf new file mode 100644 index 0000000..8cc5fa3 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/S.upf @@ -0,0 +1,1231 @@ + + + + S_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + S 16.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.12945 -0.63416 5 8 6.75573 + 1 1.52480 -0.25757 5 8 8.63513 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.95758 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.22534 + 1 2 1.65602 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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2.0033422798E-02 1.9753944745E-02 + 1.9478333332E-02 1.9206422973E-02 1.8938273295E-02 1.8673837634E-02 + 1.8413067650E-02 1.8155913800E-02 1.7902325326E-02 1.7652246619E-02 + 1.7405531536E-02 1.7162234204E-02 1.6922311689E-02 1.6685719991E-02 + 1.6452414030E-02 1.6222347645E-02 1.5995473587E-02 1.5771650706E-02 + 1.5550931999E-02 1.5333279249E-02 1.5118652531E-02 1.4907010960E-02 + 1.4698312688E-02 1.4492514898E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.toml new file mode 100644 index 0000000..4c4f957 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sb_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.upf new file mode 100644 index 0000000..5f4d9b4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sb.upf @@ -0,0 +1,1564 @@ + + + + Sb_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sb 51.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.48127 -0.47153 5 8 3.02802 + 1 3.00305 -0.17743 5 8 4.18686 + 2 3.54887 -1.23138 5 8 7.04986 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84146 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.64815 + 1 2 0.33483 + 2 2 1.25296 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 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1.0041521690E-01 9.9319780188E-02 9.8235848848E-02 9.7163507911E-02 + 9.6102672823E-02 9.5053228349E-02 9.4015055668E-02 9.2988032359E-02 + 9.1972004764E-02 9.0966659747E-02 8.9972107831E-02 8.8988244204E-02 + 8.8014960797E-02 8.7052146274E-02 8.6099686010E-02 8.5157403894E-02 + 8.4225070299E-02 8.3302761703E-02 8.2390380118E-02 8.1487824591E-02 + 8.0594991188E-02 7.9711772979E-02 7.8837992623E-02 7.7973459281E-02 + 7.7118235716E-02 7.6272230665E-02 7.5435350164E-02 7.4607497538E-02 + 7.3788573384E-02 7.2978417514E-02 7.2176838566E-02 7.1383903676E-02 + 7.0599528148E-02 6.9823624828E-02 6.9056104099E-02 6.8296873865E-02 + 6.7545806877E-02 6.6802677469E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.toml new file mode 100644 index 0000000..ab71c28 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sc_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.upf new file mode 100644 index 0000000..6450e27 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sc.upf @@ -0,0 +1,1560 @@ + + + + Sc_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sc 21.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.91081 -2.02265 5 8 3.57171 + 1 2.94574 -1.23568 5 8 6.69226 + 2 2.37654 -0.11882 5 8 6.43528 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91733 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.86892 + 1 2 1.41496 + 2 2 0.23043 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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1.6682421888E-01 + 1.6543705052E-01 1.6405990921E-01 1.6269274955E-01 1.6133552358E-01 + 1.5998818070E-01 1.5865066774E-01 1.5732285067E-01 1.5600470306E-01 + 1.5469623525E-01 1.5339740054E-01 1.5210814975E-01 1.5082843124E-01 + 1.4955819088E-01 1.4829729015E-01 1.4704570847E-01 1.4580345280E-01 + 1.4457047577E-01 1.4334672765E-01 1.4213215641E-01 1.4092670762E-01 + 1.3973025033E-01 1.3854274678E-01 1.3736421200E-01 1.3619459853E-01 + 1.3503385669E-01 1.3388193462E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.toml new file mode 100644 index 0000000..c8c8f04 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Se_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.upf new file mode 100644 index 0000000..5c51e3b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Se.upf @@ -0,0 +1,1561 @@ + + + + Se_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Se 34.00 6 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.63348 -0.63530 5 8 6.80027 + 1 2.72943 -0.23929 5 8 5.39500 + 2 3.34304 0.12418 5 8 4.12405 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45046 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.87062 + 1 2 0.48830 + 2 2 1.38863 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 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3.3421244998E-02 3.2980185827E-02 3.2544871911E-02 3.2115177132E-02 + 3.1690969435E-02 3.1272287126E-02 3.0859064534E-02 3.0451234249E-02 + 3.0048727121E-02 2.9651472246E-02 2.9259345124E-02 2.8872239879E-02 + 2.8490186088E-02 2.8113123537E-02 2.7740990457E-02 2.7373723511E-02 + 2.7011257791E-02 2.6653481909E-02 2.6300290611E-02 2.5951716417E-02 + 2.5607704300E-02 2.5268197837E-02 2.4933139202E-02 2.4602469161E-02 + 2.4276098869E-02 2.3953902607E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.toml new file mode 100644 index 0000000..4314442 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Si_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.upf new file mode 100644 index 0000000..f835575 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Si.upf @@ -0,0 +1,1231 @@ + + + + Si_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40480 -0.39736 5 8 5.11281 + 1 3.56481 -0.14998 5 8 3.50314 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.27795 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.56800 + 1 2 1.00881 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 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1.2738373017E-01 1.2606712370E-01 1.2476406116E-01 1.2347421844E-01 + 1.2219767949E-01 1.2093431829E-01 1.1968400384E-01 1.1844660022E-01 + 1.1722196165E-01 1.1600972237E-01 1.1480999148E-01 1.1362265090E-01 + 1.1244757799E-01 1.1128464555E-01 1.1013372180E-01 1.0899448620E-01 + 1.0786696983E-01 1.0675110095E-01 1.0564676518E-01 1.0455384397E-01 + 1.0347221453E-01 1.0240162905E-01 1.0134199942E-01 1.0029331681E-01 + 9.9255474932E-02 9.8228363670E-02 9.7211869050E-02 9.6205827489E-02 + 9.5210009780E-02 9.4224478660E-02 9.3249135724E-02 9.2283879059E-02 + 9.1328603222E-02 9.0383199225E-02 8.9447397526E-02 8.8521221200E-02 + 8.7604618042E-02 8.6697494053E-02 8.5799752009E-02 8.4911291446E-02 + 8.4031950265E-02 8.3161557834E-02 8.2300158864E-02 8.1447666942E-02 + 8.0603992714E-02 7.9769043871E-02 7.8942725128E-02 7.8124806665E-02 + 7.7315288050E-02 7.6514137183E-02 7.5721272206E-02 7.4936608565E-02 + 7.4160058997E-02 7.3391518706E-02 7.2630756973E-02 7.1877854460E-02 + 7.1132736410E-02 7.0395325613E-02 6.9665542394E-02 6.8943304597E-02 + 6.8228469607E-02 6.7520910217E-02 6.6820662299E-02 6.6127655565E-02 + 6.5441817485E-02 6.4763073276E-02 6.4091345890E-02 6.3426471859E-02 + 6.2768392543E-02 6.2117114539E-02 6.1472572020E-02 6.0834697111E-02 + 6.0203419881E-02 5.9578668330E-02 5.8960272941E-02 5.8348212097E-02 + 5.7742477641E-02 5.7143008149E-02 5.6549740333E-02 5.5962609029E-02 + 5.5381547189E-02 5.4806391960E-02 5.4237131031E-02 5.3673754498E-02 + 5.3116205248E-02 5.2564424472E-02 5.2018351651E-02 5.1477924552E-02 + 5.0942997929E-02 5.0413544741E-02 4.9889564660E-02 4.9371004763E-02 + 4.8857810578E-02 4.8349926083E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.toml new file mode 100644 index 0000000..8c168a1 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sn_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.upf new file mode 100644 index 0000000..4e10f08 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sn.upf @@ -0,0 +1,1564 @@ + + + + Sn_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sn 50.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.78432 -0.38768 5 8 2.52914 + 1 2.92039 -0.13576 5 8 4.90513 + 2 3.36982 -0.94957 5 8 6.53914 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.92364 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.99967 + 1 2 0.85384 + 2 2 1.34528 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 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1.2230419689E-01 1.2114515436E-01 1.1999697169E-01 + 1.1885940101E-01 1.1773252924E-01 1.1661626430E-01 1.1551051081E-01 + 1.1441517012E-01 1.1333014031E-01 1.1225522667E-01 1.1119030055E-01 + 1.1013539666E-01 1.0909042770E-01 1.0805530338E-01 1.0702993039E-01 + 1.0601421241E-01 1.0500793156E-01 1.0401103549E-01 1.0302352606E-01 + 1.0204532092E-01 1.0107633492E-01 1.0011648019E-01 9.9165666049E-02 + 9.8223669948E-02 9.7290476682E-02 9.6366073568E-02 9.5450383197E-02 + 9.4543325635E-02 9.3644818409E-02 9.2754776497E-02 9.1872988883E-02 + 9.0999442614E-02 9.0134126985E-02 8.9276969529E-02 8.8427895468E-02 + 8.7586827701E-02 8.6753686788E-02 8.5928287523E-02 8.5110588408E-02 + 8.4300595302E-02 8.3498240616E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.toml new file mode 100644 index 0000000..7d3f26e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Sr_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.upf new file mode 100644 index 0000000..cde307e --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Sr.upf @@ -0,0 +1,1562 @@ + + + + Sr_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Sr 38.00 6 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.81795 -1.50306 5 8 5.13478 + 1 2.68665 -0.83870 5 8 6.02350 + 2 2.38455 0.14052 5 8 6.40996 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.99388 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.37348 + 1 2 1.67324 + 2 2 1.13361 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 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2.6529825491E-01 + 2.6358571291E-01 2.6188042347E-01 2.6018241373E-01 2.5849170923E-01 + 2.5680833391E-01 2.5513229392E-01 2.5346361450E-01 2.5180233198E-01 + 2.5014846770E-01 2.4850204135E-01 2.4686307106E-01 2.4523157329E-01 + 2.4360754011E-01 2.4199099652E-01 2.4038197213E-01 2.3878048146E-01 + 2.3718653743E-01 2.3560015134E-01 2.3402133284E-01 2.3245006299E-01 + 2.3088636202E-01 2.2933025587E-01 2.2778175294E-01 2.2624085998E-01 + 2.2470758217E-01 2.2318192301E-01 2.2166385744E-01 2.2015339281E-01 + 2.1865055615E-01 2.1715535038E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.toml new file mode 100644 index 0000000..f78950a --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ta_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.upf new file mode 100644 index 0000000..80ab273 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ta.upf @@ -0,0 +1,1896 @@ + + + + Ta_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ta 73.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.25368 -2.68280 5 8 7.29305 + 1 2.17446 -1.44789 5 8 7.39495 + 2 2.02427 -0.13196 5 8 7.64984 + 3 2.96514 -0.90787 5 8 7.18998 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.84003 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.48279 + 1 2 1.39677 + 2 2 0.97855 + 3 2 1.16935 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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1.0820077081E-01 1.0707584507E-01 + 1.0596203959E-01 1.0485907640E-01 1.0376696545E-01 1.0268567598E-01 + 1.0161511472E-01 1.0055518541E-01 9.9505788848E-02 9.8466822845E-02 + 9.7438044781E-02 9.6419417265E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.toml new file mode 100644 index 0000000..89f98a7 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tc_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.upf new file mode 100644 index 0000000..c3ac63b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tc.upf @@ -0,0 +1,1563 @@ + + + + Tc_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tc 43.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.43158 -2.69665 5 8 5.83969 + 1 2.58101 -1.66632 5 8 5.61871 + 2 2.67505 -0.24483 5 8 5.54900 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.56390 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.51131 + 1 2 2.13740 + 2 2 1.45895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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8.9041026079E-02 8.8116293985E-02 + 8.7200714291E-02 8.6294202877E-02 8.5396673033E-02 8.4508012122E-02 + 8.3627991235E-02 8.2756699551E-02 8.1894062706E-02 8.1040003979E-02 + 8.0194444280E-02 7.9357302142E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.toml new file mode 100644 index 0000000..709dcb4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Te_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.upf new file mode 100644 index 0000000..f8e73bc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Te.upf @@ -0,0 +1,1564 @@ + + + + Te_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Te 52.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49231 -0.55523 5 8 3.09552 + 1 3.12631 -0.21878 5 8 4.96519 + 2 2.77477 -1.53072 5 8 7.44046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.80604 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.15608 + 1 2 0.69602 + 2 2 1.59126 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 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6.4157266220E-02 + 6.3365155111E-02 6.2582650921E-02 6.1809468464E-02 6.1045580810E-02 + 6.0290964338E-02 5.9545515370E-02 5.8809127398E-02 5.8081691070E-02 + 5.7363094171E-02 5.6653065093E-02 5.5951591986E-02 5.5258649245E-02 + 5.4574141319E-02 5.3897970101E-02 5.3230034918E-02 5.2570232515E-02 + 5.1918322060E-02 5.1274268214E-02 5.0638061456E-02 5.0009614014E-02 + 4.9388835813E-02 4.8775634464E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.toml new file mode 100644 index 0000000..1094fff --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Ti_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.upf new file mode 100644 index 0000000..7416028 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Ti.upf @@ -0,0 +1,1560 @@ + + + + Ti_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ti 22.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46607 -2.30174 5 8 3.75809 + 1 2.32329 -1.42811 5 8 6.54321 + 2 2.26852 -0.15651 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64387 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.13758 + 1 2 2.12460 + 2 2 1.17895 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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1.2911026144E-01 1.2794196497E-01 1.2678327386E-01 1.2563397866E-01 + 1.2449414039E-01 1.2336371725E-01 1.2224264849E-01 1.2113087082E-01 + 1.2002831848E-01 1.1893492314E-01 1.1785047658E-01 1.1677504422E-01 + 1.1570858307E-01 1.1465103380E-01 1.1360233473E-01 1.1256242186E-01 + 1.1153122878E-01 1.1050856147E-01 1.0949446344E-01 1.0848890355E-01 + 1.0749182426E-01 1.0650316589E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.toml new file mode 100644 index 0000000..8559f75 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Tl_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.upf new file mode 100644 index 0000000..1a7974f --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Tl.upf @@ -0,0 +1,1897 @@ + + + + Tl_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Tl 81.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.31232 -0.35082 5 8 4.13746 + 1 3.64398 -0.08711 5 8 3.85498 + 2 3.15798 -0.56910 5 8 6.35778 + 3 3.35206 0.26572 5 8 6.11072 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.73680 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.28166 + 1 2 0.90266 + 2 2 1.15958 + 3 2 1.22937 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 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1.1886512291E-01 1.1793747220E-01 1.1701775739E-01 1.1610589680E-01 + 1.1520178054E-01 1.1430520335E-01 1.1341624394E-01 1.1253483348E-01 + 1.1166090060E-01 1.1079437151E-01 1.0993516987E-01 1.0908314653E-01 + 1.0823820492E-01 1.0740037610E-01 1.0656959580E-01 1.0574579747E-01 + 1.0492891231E-01 1.0411886922E-01 1.0331549729E-01 1.0251877192E-01 + 1.0172869280E-01 1.0094520013E-01 1.0016823202E-01 9.9397724557E-02 + 9.8633611691E-02 9.7875715758E-02 9.7124051543E-02 9.6378602360E-02 + 9.5639312743E-02 9.4906125341E-02 9.4178980906E-02 9.3457818284E-02 + 9.2742465697E-02 9.2032949126E-02 9.1329248787E-02 9.0631313386E-02 + 8.9939089906E-02 8.9252523603E-02 8.8571557991E-02 8.7896037932E-02 + 8.7225976426E-02 8.6561362039E-02 8.5902147467E-02 8.5248283840E-02 + 8.4599720707E-02 8.3956406030E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.toml new file mode 100644 index 0000000..08e2f66 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "V_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.upf new file mode 100644 index 0000000..343481b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/V.upf @@ -0,0 +1,1560 @@ + + + + V_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + V 23.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.72984 -2.58111 5 8 6.72517 + 1 1.97239 -1.61849 5 8 8.52961 + 2 2.02001 -0.18980 5 8 7.57582 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.70933 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.40830 + 1 2 2.30431 + 2 2 1.10604 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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9.5125090864E-02 + 9.4207638228E-02 9.3298411794E-02 9.2397354607E-02 9.1504404968E-02 + 9.0619499004E-02 8.9742570659E-02 8.8873551681E-02 8.8012239220E-02 + 8.7158691014E-02 8.6312866546E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.toml new file mode 100644 index 0000000..d99a320 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "W_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.upf new file mode 100644 index 0000000..b4e00cc --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/W.upf @@ -0,0 +1,1896 @@ + + + + W_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + W 74.00 9 5 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.14508 -2.90589 5 8 7.75777 + 1 2.19687 -1.58765 5 8 7.39083 + 2 1.90387 -0.16465 5 8 8.12535 + 3 3.03164 -1.22033 5 8 7.15988 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64995 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.69594 + 1 2 1.53763 + 2 2 1.03812 + 3 2 1.31707 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 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9.9304377801E-02 9.8209360912E-02 + 9.7125894531E-02 9.6053871134E-02 9.4993179832E-02 9.3943706352E-02 + 9.2905333024E-02 9.1877764206E-02 9.0861007957E-02 8.9855027513E-02 + 8.8859721651E-02 8.7874986066E-02 8.6900713354E-02 8.5936793000E-02 + 8.4982946643E-02 8.4039178732E-02 8.3105458479E-02 8.2181690997E-02 + 8.1267778580E-02 8.0363620689E-02 7.9469113941E-02 7.8584014840E-02 + 7.7708286539E-02 7.6841922133E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.toml new file mode 100644 index 0000000..6ab4054 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Xe_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.upf new file mode 100644 index 0000000..d4aa6f0 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Xe.upf @@ -0,0 +1,1564 @@ + + + + Xe_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Xe 54.00 8 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.01052 -0.72551 5 8 4.78447 + 1 3.01052 -0.30261 5 8 5.38876 + 2 2.70406 -2.18230 5 8 6.88792 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31564 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.39003 + 1 2 0.92996 + 2 2 2.33954 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 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3.3513814086E-02 3.3014052433E-02 3.2521656231E-02 3.2036517418E-02 + 3.1558525357E-02 3.1087396231E-02 3.0623164178E-02 3.0165778005E-02 + 2.9715144111E-02 2.9271166626E-02 2.8833747403E-02 2.8402786005E-02 + 2.7978014054E-02 2.7559480866E-02 2.7147133507E-02 2.6740887168E-02 + 2.6340655028E-02 2.5946348243E-02 2.5557875937E-02 2.5174999628E-02 + 2.4797749652E-02 2.4426087261E-02 2.4059935873E-02 2.3699217122E-02 + 2.3343850850E-02 2.2993755097E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.toml new file mode 100644 index 0000000..83f762b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Y_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.upf new file mode 100644 index 0000000..7c9bb11 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Y.upf @@ -0,0 +1,1563 @@ + + + + Y_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Y 39.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29586 -1.76377 5 8 5.62847 + 1 2.08690 -1.02592 5 8 6.34430 + 2 1.85223 -0.09245 5 8 7.02374 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.74499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61300 + 1 2 1.58450 + 2 2 1.34808 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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2.2007293479E-01 2.1833523299E-01 + 2.1660906616E-01 2.1489439096E-01 2.1319116113E-01 2.1149921405E-01 + 2.0981860582E-01 2.0814931628E-01 2.0649130438E-01 2.0484452627E-01 + 2.0320893531E-01 2.0158448207E-01 1.9997099570E-01 1.9836853623E-01 + 1.9677707930E-01 1.9519658120E-01 1.9362699556E-01 1.9206827334E-01 + 1.9052036280E-01 1.8898309751E-01 1.8745651761E-01 1.8594060684E-01 + 1.8443531967E-01 1.8294060800E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.toml new file mode 100644 index 0000000..4f37950 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zn_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.upf new file mode 100644 index 0000000..85d7b8b --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zn.upf @@ -0,0 +1,1560 @@ + + + + Zn_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zn 30.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 10.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.96594 -4.74920 5 8 6.06305 + 1 2.06202 -3.06498 5 8 7.61952 + 2 2.06202 -0.37265 5 8 7.96873 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68354 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.52948 + 1 2 3.02399 + 2 2 0.66314 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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6.5722142651E-02 + 6.4969543407E-02 6.4225180164E-02 6.3488825764E-02 6.2760517910E-02 + 6.2040198844E-02 6.1327789831E-02 6.0623209373E-02 5.9926373199E-02 + 5.9237116062E-02 5.8555367723E-02 5.7881126017E-02 5.7214317758E-02 + 5.6554867233E-02 5.5902696187E-02 5.5257708770E-02 5.4619713987E-02 + 5.3988769608E-02 5.3364807833E-02 5.2747758553E-02 5.2137549333E-02 + 5.1534105400E-02 5.0937268423E-02 5.0346996867E-02 4.9763281423E-02 + 4.9186057377E-02 4.8615257892E-02 4.8050813999E-02 4.7492651622E-02 + 4.6940576558E-02 4.6394654106E-02 4.5854824721E-02 4.5321026927E-02 + 4.4793197298E-02 4.4271270453E-02 4.3755134251E-02 4.3244691214E-02 + 4.2739964380E-02 4.2240897373E-02 4.1747432045E-02 4.1259508467E-02 + 4.0777064917E-02 4.0299964809E-02 3.9828180152E-02 3.9361703533E-02 + 3.8900481800E-02 3.8444460184E-02 3.7993582288E-02 3.7547790076E-02 + 3.7106934573E-02 3.6671032056E-02 3.6240056169E-02 3.5813957005E-02 + 3.5392683182E-02 3.4976181829E-02 3.4564398584E-02 3.4157182476E-02 + 3.3754571584E-02 3.3356531186E-02 3.2963014605E-02 3.2573973816E-02 + 3.2189359440E-02 3.1809120738E-02 3.1433113659E-02 3.1061378424E-02 + 3.0693881349E-02 3.0330578940E-02 2.9971426475E-02 2.9616378001E-02 + 2.9265386324E-02 2.8918322028E-02 2.8575210378E-02 2.8236026921E-02 + 2.7900731272E-02 2.7569281932E-02 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.toml new file mode 100644 index 0000000..ad2e495 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.toml @@ -0,0 +1,4 @@ +rcut = 10.0 +Ecut = -1 +supersampling = 2.0 +sg15_filename = "Zr_ONCV_PBE-1.2.upf" diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.upf b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.upf new file mode 100644 index 0000000..53ffdaa --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/Zr.upf @@ -0,0 +1,1563 @@ + + + + Zr_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Zr 40.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.49215 -2.00302 5 8 5.48929 + 1 1.89419 -1.19294 5 8 7.16220 + 2 2.18569 -0.13226 5 8 6.42328 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.51006 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.83987 + 1 2 1.98432 + 2 2 1.46036 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 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1.9205090841E-01 1.9036528804E-01 + 1.8869287219E-01 1.8703358143E-01 1.8538733267E-01 1.8375392446E-01 + 1.8213331925E-01 1.8052552217E-01 1.7893046036E-01 1.7734805756E-01 + 1.7577823407E-01 1.7422090675E-01 1.7267585465E-01 1.7114308274E-01 + 1.6962257583E-01 1.6811426118E-01 1.6661806287E-01 1.6513390176E-01 + 1.6366169545E-01 1.6220122013E-01 1.6075249074E-01 1.5931548782E-01 + 1.5789013951E-01 1.5647637093E-01 1.5507410415E-01 1.5368325822E-01 + 1.5230362292E-01 1.5093519065E-01 1.4957795379E-01 1.4823184192E-01 + 1.4689678180E-01 1.4557269735E-01 + + diff --git a/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/meta.toml b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/meta.toml new file mode 100644 index 0000000..52c41e4 --- /dev/null +++ b/pseudos/sg15.nc.sr.pbe.v1_2.canonical.upf/meta.toml @@ -0,0 +1,10 @@ +functional = "pbe" +collection = "sg15" +program = "oncvpsp2" +extension = "upf" +extra = ["canonical"] +sg_suffix = "ONCV_PBE-1.2" +extracted_on = "2026-03-10T08:37:31.142" +version = "1.2" +type = "nc" +relativistic = "sr" From 0f3712a8b12097950b22fc1e6dd5c5cca50b29f8 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Tue, 10 Mar 2026 08:44:19 +0100 Subject: [PATCH 3/3] Add note --- README.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/README.md b/README.md index 3390e4a..12aa502 100644 --- a/README.md +++ b/README.md @@ -58,6 +58,14 @@ julia --project=scripts scripts/add_pseudodojo.jl pseudos to which PseudoDojo is developed and tested). This may be refined in future versions of the library. +**Deviations from upstream.** The pseudopotential files identified by +`dojo.nc.sr.pbe.v0_5.standard.upf` of the elements Bi, Pb, Po, Rn, Te, Tl are corrupted due +to a bug in ONCVPSP, which could not be easily fixed on the pseudodojo website itself. +We therefore fixed this bug locally in this library and make the correct files available as +`dojo.nc.sr.pbe.v0_5_1-fix.standard.upf`. Apart from the bugfix, this family is identical to +`dojo.nc.sr.pbe.v0_5.standard.upf`; we recommend you use +`dojo.nc.sr.pbe.v0_5_1-fix.standard.upf` in your calculations. + ### [SG15 ONCV potentials](http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm) (prefixed sg15) Systematically obtained norm-conserving pseudopotentials for PBE.