diff --git a/.gitattributes b/.gitattributes index ed05fb2b100de67d1b0cc90f3aaf8b01aa17dece..3782afa4dc6ae51b5e75017e4bcfb8e904d9a0b6 100644 --- a/.gitattributes +++ b/.gitattributes @@ -73,3 +73,4 @@ UNK* filter=lfs diff=lfs merge=lfs -text *_band.dat filter=lfs diff=lfs merge=lfs -text *_band.labelinfo.dat filter=lfs diff=lfs merge=lfs -text *_band.kpt filter=lfs diff=lfs merge=lfs -text +qe_bands.xml filter=lfs diff=lfs merge=lfs -text diff --git a/datasets/Si2_valence/.gitattributes b/datasets/Si2_valence/.gitattributes new file mode 100644 index 0000000000000000000000000000000000000000..dd1b42fed0042d1993ac54959b31d50a3445ffc9 --- /dev/null +++ b/datasets/Si2_valence/.gitattributes @@ -0,0 +1,4 @@ +*_hr.dat filter=lfs diff=lfs merge=lfs -text +*_r.dat filter=lfs diff=lfs merge=lfs -text +*_tb.dat filter=lfs diff=lfs merge=lfs -text +*_wsvec.dat filter=lfs diff=lfs merge=lfs -text diff --git a/datasets/Si2_valence/Si2_valence.amn b/datasets/Si2_valence/Si2_valence.amn new file mode 100644 index 0000000000000000000000000000000000000000..f313069e86481ae04e9ec3b5c1046f649d3c9393 --- /dev/null +++ b/datasets/Si2_valence/Si2_valence.amn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0690493ee8fe97dc59f8df389fca12e6218a888ac9a88f1772c49143b181c919 +size 179811 diff --git a/datasets/Si2_valence/Si2_valence.eig b/datasets/Si2_valence/Si2_valence.eig new file mode 100644 index 0000000000000000000000000000000000000000..1403e21b16e9a2cbc3f04f64bca2cc7746d4e88a --- /dev/null +++ b/datasets/Si2_valence/Si2_valence.eig @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1339d7e35d2ce6f8f97d98fd19cd7b4f6c042234c343e2fd9a79177767fc49bb +size 25056 diff --git a/datasets/Si2_valence/Si2_valence.mmn b/datasets/Si2_valence/Si2_valence.mmn new file mode 100644 index 0000000000000000000000000000000000000000..2fed48c726c38b27255c356d6a56abb036f5a68d --- /dev/null +++ b/datasets/Si2_valence/Si2_valence.mmn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cbd4ac680cacd34638e7d66cd764e06d863a4aea23571b25d90bf99709fc9a0 +size 1068003 diff --git a/datasets/Si2_valence/Si2_valence.win b/datasets/Si2_valence/Si2_valence.win new file mode 100644 index 0000000000000000000000000000000000000000..ae56e363c8b1408d48f697e8cb93a391334c3806 --- /dev/null +++ b/datasets/Si2_valence/Si2_valence.win @@ -0,0 +1,274 @@ +# restart = plot + +num_bands = 4 +num_wann = 4 +mp_grid = 6 6 6 + +conv_tol = 2.0000000000d-10 +conv_window = 3 +num_cg_steps = 200 +num_iter = 4000 + +fermi_energy = 6.5283 + +use_ws_distance = .true. +# use_ws_distance = .false. +bands_plot = .true. +write_tb = .true. +write_hr = .true. +write_rmn = .true. + +# wannier_plot = .true. +wannier_plot_format = cube +wannier_plot_supercell = 4 + +wvfn_formatted = .true. +spn_formatted = .true. + +begin atoms_frac +Si 0.0000000000 0.0000000000 0.0000000000 +Si 0.2500000000 0.2500000000 0.2500000000 +end atoms_frac + +begin projections +c= 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--git a/datasets/Si2_valence/generator/Si2_valence.win b/datasets/Si2_valence/generator/Si2_valence.win new file mode 120000 index 0000000000000000000000000000000000000000..59142704a46701deba92d277167f9144c105e967 --- /dev/null +++ b/datasets/Si2_valence/generator/Si2_valence.win @@ -0,0 +1 @@ +../Si2_valence.win \ No newline at end of file diff --git a/datasets/Si2_valence/generator/bands.in b/datasets/Si2_valence/generator/bands.in new file mode 100644 index 0000000000000000000000000000000000000000..e69db34b82421eb9cc80583d9edf8a775db78301 --- /dev/null +++ b/datasets/Si2_valence/generator/bands.in @@ -0,0 +1,555 @@ +&CONTROL + calculation = 'bands' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + max_seconds = 4.1040000000d+04 + outdir = './out/' + prefix = 'Si2_valence' + pseudo_dir = '../../../pseudo/' + restart_mode = 'from_scratch' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 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prefix = 'Si2_valence' + pseudo_dir = '../../../pseudo/' + restart_mode = 'from_scratch' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 2 + nbnd = 4 + noinv = .true. + nosym = .true. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 + startingpot = 'file' +/ +ATOMIC_SPECIES +Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS crystal +Si 0.0000000000 0.0000000000 0.0000000000 +Si 0.2500000000 0.2500000000 0.2500000000 +CELL_PARAMETERS angstrom + 0.0000000000 2.7152650000 2.7152650000 + 2.7152650000 0.0000000000 2.7152650000 + 2.7152650000 2.7152650000 0.0000000000 +K_POINTS crystal +216 + 0.00000000 0.00000000 0.00000000 4.629630e-03 + 0.00000000 0.00000000 0.16666667 4.629630e-03 + 0.00000000 0.00000000 0.33333333 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0.83333333 0.00000000 4.629630e-03 + 0.83333333 0.83333333 0.16666667 4.629630e-03 + 0.83333333 0.83333333 0.33333333 4.629630e-03 + 0.83333333 0.83333333 0.50000000 4.629630e-03 + 0.83333333 0.83333333 0.66666667 4.629630e-03 + 0.83333333 0.83333333 0.83333333 4.629630e-03 diff --git a/datasets/Si2_valence/generator/p2w.in b/datasets/Si2_valence/generator/p2w.in new file mode 100644 index 0000000000000000000000000000000000000000..23b16b9740660c687f4520063c9322023064f297 --- /dev/null +++ b/datasets/Si2_valence/generator/p2w.in @@ -0,0 +1,12 @@ +&INPUTPP + outdir = './out/' + prefix = 'Si2_valence' + reduce_unk = .true. + seedname = 'Si2_valence' + spn_formatted = .true. + write_unk = .true. + wvfn_formatted = .true. +! amn_formatted = .false. +! mmn_formatted = .false. +! eig_formatted = .false. +/ diff --git a/datasets/Si2_valence/generator/run.sh b/datasets/Si2_valence/generator/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..bf0c88ffdc65d82897c2c8c9dc515c85965721f3 --- /dev/null +++ b/datasets/Si2_valence/generator/run.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +set -e + +NP=8 +NK=4 + +PWX=pw.x +W90X=wannier90.x +P2WX=pw2wannier90.x + +F='scf' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out + +F='bands' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out +cp out/Si2_valence.xml qe_bands.xml + +F='nscf' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out + +F='Si2_valence.win' +mpirun -n $NP $W90X -pp $F + +F='p2w' +mpirun -n $NP $P2WX -in $F.in > $F.out + +F='Si2_valence.win' +mpirun -n $NP $W90X $F diff --git a/datasets/Si2_valence/generator/scf.in b/datasets/Si2_valence/generator/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5286c6cd78fc029ab87e3258c0eb6f72e3567b20 --- /dev/null +++ b/datasets/Si2_valence/generator/scf.in @@ -0,0 +1,39 @@ +&CONTROL + calculation = 'scf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + max_seconds = 4.1040000000d+04 + outdir = './out/' + prefix = 'Si2_valence' + pseudo_dir = '../../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 2 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS crystal +Si 0.0000000000 0.0000000000 0.0000000000 +Si 0.2500000000 0.2500000000 0.2500000000 +K_POINTS automatic +6 6 6 0 0 0 +CELL_PARAMETERS angstrom + 0.0000000000 2.7152650000 2.7152650000 + 2.7152650000 0.0000000000 2.7152650000 + 2.7152650000 2.7152650000 0.0000000000 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_band.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.dat new file mode 100644 index 0000000000000000000000000000000000000000..1818bae1231172a8b619f7d27992f7b99888a0aa --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8358ad1f643bc96daf3d051e943ebf4a12b93fd271841f4a3b806a4ccaf73683 +size 67464 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_band.gnu b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.gnu new file mode 100644 index 0000000000000000000000000000000000000000..d48044dff7313b1f9692a9c2faa2a24232ba52a9 --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.gnu @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b4f5210de9ed0a168457c7a483368e7fe1b84f9411be189be11e0af574605a1 +size 623 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_band.kpt b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.kpt new file mode 100644 index 0000000000000000000000000000000000000000..2dfac67309e69bcdc587ec619c138f54be1dd7a2 --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.kpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf752bcd7cc4ce401902a5920ba3fe77f2618eb5e8a75ed3df1e58053c978328 +size 21986 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_band.labelinfo.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.labelinfo.dat new file mode 100644 index 0000000000000000000000000000000000000000..d0b64fbe8bc9892d916537f955861741c15fc99e --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_band.labelinfo.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:488d9cc38f09289028bed1e6e28b17b8dc2dc0a6ff75a9f13901d2101dee0286 +size 872 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_hr.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_hr.dat new file mode 100644 index 0000000000000000000000000000000000000000..07894831a880b58a558ba1479867b72a0019fc9f --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_hr.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9eff75b2077f92cd56a7a99f1bf8d7e688e0a22854934ebfab981bac15bd95bd +size 224675 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_r.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_r.dat new file mode 100644 index 0000000000000000000000000000000000000000..4f029e576ae22224d5483bafac87e686d2a2d9e4 --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_r.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e430138b5abe651303a95752f1de7d4fedd80ab551d26b6a04735a8dbe26e25a +size 437533 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_tb.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_tb.dat new file mode 100644 index 0000000000000000000000000000000000000000..0f35bc11e24899e31039dd0d5b01803af13f4ab5 --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_tb.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04966df0d20dda20d2397f84478e9e5ae772f1a75f6d46f8ee13571bb0b1bcbf +size 703118 diff --git a/datasets/Si2_valence/reference/MDRS/Si2_valence_wsvec.dat b/datasets/Si2_valence/reference/MDRS/Si2_valence_wsvec.dat new file mode 100644 index 0000000000000000000000000000000000000000..66235d91c7fb5559c6f3067a3da56bad2b9613f5 --- /dev/null +++ b/datasets/Si2_valence/reference/MDRS/Si2_valence_wsvec.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:82a584cf3fe3cb439a12a7b8b15038c1eac57b70907dba014623e6ad2cdf871f +size 231233 diff --git a/datasets/Si2_valence/reference/README.md b/datasets/Si2_valence/reference/README.md new file mode 100644 index 0000000000000000000000000000000000000000..7d0c3eb8debd2cf1afc8a11da0a72e51b3fd3f45 --- /dev/null +++ b/datasets/Si2_valence/reference/README.md @@ -0,0 +1,11 @@ +These are results computed by `wannier90`. + +The `Si2_valence.chk.amn` contains the unitary matrices from the `Si2_valence.chk` file, i.e., the final maximally-localized gauge. + +The `binary` folder contains Fortran unformatted files, used in `WannierIO.jl` tests. + +The `Si2_valence.win.toml` and `Si2_valence.nnkp.toml` files are the reference data for `WannierIO.jl` tests. + +For Wannier interpolations, +- Files in `mdrs` folder are generated with MDRS interpolation, i.e., `use_ws_distance = .true.` in wannier90 +- Files in `ws` folder are generated with WS interpolation, i.e., `use_ws_distance = .false.` in wannier90 diff --git a/datasets/Si2_valence/reference/Si2_valence.chk.amn b/datasets/Si2_valence/reference/Si2_valence.chk.amn new file mode 100644 index 0000000000000000000000000000000000000000..188227668d1846d59dd039183cf067b9706d1ec9 --- /dev/null +++ b/datasets/Si2_valence/reference/Si2_valence.chk.amn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95638a4cce5fe7ed31a82d9dc162ec10f648de1eeeb7a9b5dcbfe0750c4f6aaf +size 179774 diff --git a/datasets/Si2_valence/reference/Si2_valence.chk.fmt b/datasets/Si2_valence/reference/Si2_valence.chk.fmt new file mode 100644 index 0000000000000000000000000000000000000000..6a434114b72d198ae1b515ae63cf979b12bd263e --- /dev/null +++ b/datasets/Si2_valence/reference/Si2_valence.chk.fmt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19b5792d3019f7297230a587f5b1871119a74fc721579223b9e90f184f5a410e +size 1603655 diff --git a/datasets/Si2_valence/reference/Si2_valence.nnkp b/datasets/Si2_valence/reference/Si2_valence.nnkp new file mode 100644 index 0000000000000000000000000000000000000000..e510323b95d9c27b0f16035ed4f8ee3c1283568a --- /dev/null +++ b/datasets/Si2_valence/reference/Si2_valence.nnkp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f0388d66bb309fa9cf0cad904af04959db31bc3e2072bf1582faafd878e57f2 +size 58670 diff --git a/datasets/Si2_valence/reference/Si2_valence.nnkp.toml b/datasets/Si2_valence/reference/Si2_valence.nnkp.toml new file mode 100644 index 0000000000000000000000000000000000000000..f1bbdc64fe748c53d3cdb0d9929ea00ea8a77977 --- /dev/null +++ b/datasets/Si2_valence/reference/Si2_valence.nnkp.toml @@ -0,0 +1,2631 @@ +# Created by WannierIO.jl 2025-02-28T16:31:18.221 +projections = [ + { center = [-0.375, 0.125, 0.125], n = 1, l = 0, m = 1, "α" = 1.0, zaxis = [ + 0.0, + 0.0, + 1.0, + ], xaxis = [1.0, 0.0, 0.0] }, + { center = [0.125, 0.125, -0.375], n = 1, l = 0, m = 1, "α" = 1.0, zaxis = [ + 0.0, + 0.0, + 1.0, + ], xaxis = [1.0, 0.0, 0.0] }, + { center = [0.125, -0.375, 0.125], n = 1, l = 0, m = 1, "α" = 1.0, zaxis = [ + 0.0, + 0.0, + 1.0, + ], xaxis = [1.0, 0.0, 0.0] }, + { center = [0.125, 0.125, 0.125], n = 1, l = 0, m = 1, "α" = 1.0, zaxis = [ + 0.0, + 0.0, + 1.0, + ], xaxis = [1.0, 0.0, 0.0] }, +] +lattice = [ + [0.0, 2.715265, 2.715265], + [2.715265, 0.0, 2.715265], + [2.715265, 2.715265, 0.0], +] +recip_lattice = [ + [-1.1570114, 1.1570114, 1.1570114], + [1.1570114, -1.1570114, 1.1570114], + [1.1570114, 1.1570114, -1.1570114], +] +kpoints = [ + [0.0, 0.0, 0.0], + [0.0, 0.0, 0.16666667], + [0.0, 0.0, 0.33333333], + [0.0, 0.0, 0.5], + [0.0, 0.0, 0.66666667], + [0.0, 0.0, 0.83333333], + [0.0, 0.16666667, 0.0], + [0.0, 0.16666667, 0.16666667], + [0.0, 0.16666667, 0.33333333], + [0.0, 0.16666667, 0.5], + [0.0, 0.16666667, 0.66666667], + [0.0, 0.16666667, 0.83333333], + [0.0, 0.33333333, 0.0], + [0.0, 0.33333333, 0.16666667], + [0.0, 0.33333333, 0.33333333], + [0.0, 0.33333333, 0.5], + [0.0, 0.33333333, 0.66666667], + [0.0, 0.33333333, 0.83333333], + [0.0, 0.5, 0.0], + [0.0, 0.5, 0.16666667], + [0.0, 0.5, 0.33333333], + [0.0, 0.5, 0.5], + [0.0, 0.5, 0.66666667], + [0.0, 0.5, 0.83333333], + [0.0, 0.66666667, 0.0], + [0.0, 0.66666667, 0.16666667], + [0.0, 0.66666667, 0.33333333], + [0.0, 0.66666667, 0.5], + [0.0, 0.66666667, 0.66666667], + [0.0, 0.66666667, 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