Add PBEsol files and correct some LDA and PBE

There were some .pot file format issues with 4 valence shells
which are now fixed
This commit is contained in:
David Bowler 2020-01-23 17:23:00 +00:00
parent 2487adcc84
commit e57daa0d4f
319 changed files with 401253 additions and 50143 deletions

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@ -1300,9 +1300,9 @@
43.8023908462 0.0000000000E+00 0.0000000000E+00 -0.2511278446 -0.2511278446 -0.2511278446 -0.2511278446
44.3280195364 0.0000000000E+00 0.0000000000E+00 -0.2481500440 -0.2481500440 -0.2481500440 -0.2481500440
# 2 2 2
# 0 6.6314881369 0.6216567502
# 1 6.3009984514 1.1466123064
# 2 3.5691921364 0.8396256614
# 0 6.6314881369 0.6216567502
# 1 6.3009984514 1.1466123064
# 2 3.5691921364 0.8396256614
# 1041
0.2767597244E-04 -0.9624816520E-05 -0.4195955872E-09 0.1693140739E-08 0.3112236318E-13 -0.2614838125E-13
0.2800808410E-04 -0.9740314318E-05 -0.4297260614E-09 0.1734019601E-08 0.3225627171E-13 -0.2710107842E-13

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@ -0,0 +1,52 @@
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Ag 47.00 6 4 -116133 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 1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.40000 -3.49004 4 8 9.20000
1 1.45000 -2.15034 4 8 9.20000
2 1.60000 -0.27389 4 8 9.20000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.40000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.32756
1 2 2.12577
2 2 1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 7.00000 1.24000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f

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@ -0,0 +1,11 @@
General.NumberOfSpecies 1
%block SpeciesLabels
1 Ag
%endblock
%block Ag
Atom.PseudopotentialFile Ag.in
Atom.VKBFile Ag.pot
Atom.BasisSize medium
%endblock

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# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Al 13.00 3 2 -116133 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
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.75000 -0.28352 4 9 6.00000
1 1.75000 -0.09884 4 9 6.40000
2 1.70000 0.05000 4 9 6.50000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.40000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.80000
1 2 2.80000
2 2 1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 5.00000 1.30000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f

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@ -0,0 +1,11 @@
General.NumberOfSpecies 1
%block SpeciesLabels
1 Al
%endblock
%block Al
Atom.PseudopotentialFile Al.in
Atom.VKBFile Al.pot
Atom.BasisSize medium
%endblock

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# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Ar 18.00 3 2 -116133 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
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.55000 -0.88937 4 8 8.20000
1 1.55000 -0.37606 4 8 8.20000
2 1.55000 0.10000 4 8 8.20000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.50000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.50000
1 2 1.50000
2 2 1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 7.00000 1.25000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
4.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f

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