Add PBEsol files and correct some LDA and PBE
There were some .pot file format issues with 4 valence shells which are now fixed
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@ -1300,9 +1300,9 @@
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43.8023908462 0.0000000000E+00 0.0000000000E+00 -0.2511278446 -0.2511278446 -0.2511278446 -0.2511278446
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44.3280195364 0.0000000000E+00 0.0000000000E+00 -0.2481500440 -0.2481500440 -0.2481500440 -0.2481500440
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# 2 2 2
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# 0 6.6314881369 0.6216567502
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# 1 6.3009984514 1.1466123064
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# 2 3.5691921364 0.8396256614
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# 0 6.6314881369 0.6216567502
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# 1 6.3009984514 1.1466123064
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# 2 3.5691921364 0.8396256614
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# 1041
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0.2767597244E-04 -0.9624816520E-05 -0.4195955872E-09 0.1693140739E-08 0.3112236318E-13 -0.2614838125E-13
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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 @@
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# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Ag 47.00 6 4 -116133 upf
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#
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# n l f energy (Ha)
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1 0 2.00
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2 0 2.00
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2 1 6.00
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3 0 2.00
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3 1 6.00
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3 2 10.00
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4 0 2.00
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4 1 6.00
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4 2 10.00
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5 0 1.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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2
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#
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# l, rc, ep, ncon, nbas, qcut
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0 1.40000 -3.49004 4 8 9.20000
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1 1.45000 -2.15034 4 8 9.20000
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2 1.60000 -0.27389 4 8 9.20000
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#
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# LOCAL POTENTIAL
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# lloc, lpopt, rc(5), dvloc0
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4 5 1.40000 0.00000
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#
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# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
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# l, nproj, debl
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0 2 3.32756
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1 2 2.12577
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2 2 1.00000
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#
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# MODEL CORE CHARGE
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# icmod, fcfact, rcfact
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3 7.00000 1.24000
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#
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# LOG DERIVATIVE ANALYSIS
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# epsh1, epsh2, depsh
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-12.00 12.00 0.02
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#
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# OUTPUT GRID
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# rlmax, drl
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6.00 0.01
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#
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# TEST CONFIGURATIONS
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# ncnf
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0
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# nvcnf
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# n l f
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@ -0,0 +1,11 @@
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General.NumberOfSpecies 1
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%block SpeciesLabels
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1 Ag
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%endblock
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%block Ag
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Atom.PseudopotentialFile Ag.in
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Atom.VKBFile Ag.pot
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Atom.BasisSize medium
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%endblock
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@ -0,0 +1,47 @@
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# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Al 13.00 3 2 -116133 upf
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#
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# n l f energy (Ha)
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1 0 2.00
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2 0 2.00
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2 1 6.00
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3 0 2.00
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3 1 1.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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2
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#
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# l, rc, ep, ncon, nbas, qcut
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0 1.75000 -0.28352 4 9 6.00000
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1 1.75000 -0.09884 4 9 6.40000
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2 1.70000 0.05000 4 9 6.50000
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#
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# LOCAL POTENTIAL
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# lloc, lpopt, rc(5), dvloc0
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4 5 1.40000 0.00000
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#
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# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
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# l, nproj, debl
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0 2 2.80000
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1 2 2.80000
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2 2 1.50000
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#
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# MODEL CORE CHARGE
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# icmod, fcfact, rcfact
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3 5.00000 1.30000
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#
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# LOG DERIVATIVE ANALYSIS
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# epsh1, epsh2, depsh
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-12.00 12.00 0.02
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#
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# OUTPUT GRID
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# rlmax, drl
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6.00 0.01
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#
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# TEST CONFIGURATIONS
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# ncnf
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0
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# nvcnf
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# n l f
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General.NumberOfSpecies 1
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%block SpeciesLabels
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1 Al
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%endblock
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%block Al
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Atom.PseudopotentialFile Al.in
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Atom.VKBFile Al.pot
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Atom.BasisSize medium
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%endblock
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@ -0,0 +1,47 @@
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# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Ar 18.00 3 2 -116133 upf
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#
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# n l f energy (Ha)
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1 0 2.00
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2 0 2.00
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2 1 6.00
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3 0 2.00
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3 1 6.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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2
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#
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# l, rc, ep, ncon, nbas, qcut
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0 1.55000 -0.88937 4 8 8.20000
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1 1.55000 -0.37606 4 8 8.20000
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2 1.55000 0.10000 4 8 8.20000
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#
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# LOCAL POTENTIAL
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# lloc, lpopt, rc(5), dvloc0
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4 5 1.50000 0.00000
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#
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# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
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# l, nproj, debl
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0 2 1.50000
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1 2 1.50000
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2 2 1.00000
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#
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# MODEL CORE CHARGE
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# icmod, fcfact, rcfact
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3 7.00000 1.25000
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#
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# LOG DERIVATIVE ANALYSIS
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# epsh1, epsh2, depsh
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-12.00 12.00 0.02
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#
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# OUTPUT GRID
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# rlmax, drl
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4.00 0.01
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#
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# TEST CONFIGURATIONS
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# ncnf
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0
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# nvcnf
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# n l f
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