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Update UPF files with QE71 style D channel description #103

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Update UPF files with QE71 style D channel description #103

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2 changes: 1 addition & 1 deletion recipes/Ag/ccECP/Ag.ccECP.AREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 8.000000
3D 2 8.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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4 changes: 2 additions & 2 deletions recipes/Ag/ccECP/Ag.ccECP.SOREP.upf
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Expand Up @@ -155,8 +155,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 2.000000
P 1 4.000000
D 2 3.200000
D 2 4.800000
3D 2 3.200000
3D 2 4.800000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Al/ccECP/Al.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 0.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Ar/ccECP/Ar.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -126,7 +126,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 4.000000
D 2 1.000000
3D 2 1.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/As/ccECP/As.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -177,7 +177,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 1.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Au/ccECP/Au.ccECP.AREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -174,7 +174,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 9.000000
3D 2 9.000000
F 3 0.100000
</PP_HEADER>
<PP_MESH>
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4 changes: 2 additions & 2 deletions recipes/Au/ccECP/Au.ccECP.SOREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -188,8 +188,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 2.000000
P 1 4.000000
D 2 3.600000
D 2 5.400000
3D 2 3.600000
3D 2 5.400000
F 3 0.042857
F 3 0.057143
</PP_HEADER>
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2 changes: 1 addition & 1 deletion recipes/Bi/ccECP/Bi.ccECP.AREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -133,7 +133,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 2.000000
D 2 0.500000
3D 2 0.500000
F 3 0.100000
</PP_HEADER>
<PP_MESH>
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4 changes: 2 additions & 2 deletions recipes/Bi/ccECP/Bi.ccECP.SOREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -143,8 +143,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 0.666667
P 1 1.333333
D 2 0.200000
D 2 0.300000
3D 2 0.200000
3D 2 0.300000
F 3 0.042857
F 3 0.057143
</PP_HEADER>
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2 changes: 1 addition & 1 deletion recipes/Br/ccECP/Br.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -171,7 +171,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 3.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Ca/ccECP/Ca.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -143,7 +143,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 5.000000
D 2 0.000000
3D 2 0.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Cl/ccECP/Cl.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 3.000000
D 2 1.000000
3D 2 1.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Co/RRKJ_PRB_93_075143/Co.opt.upf
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Expand Up @@ -108,7 +108,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Co/TM_PRB_93_075143/Co.tm.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -101,7 +101,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Co/ccECP-soft/Co.ccECP-soft.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 7.000000
3D 2 7.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Co/soft-ccECP-deprecated/Co.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 7.000000
3D 2 7.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
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2 changes: 1 addition & 1 deletion recipes/Cr/RRKJ_PRB_93_075143/Cr.opt.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -102,7 +102,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 3.000000
3D 2 3.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cr/TM_PRB_93_075143/Cr.tm.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -95,7 +95,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 3.000000
3D 2 3.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cr/ccECP-soft/Cr.ccECP-soft.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -125,7 +125,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 4.000000
3D 2 4.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cr/ccECP/Cr.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -137,7 +137,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 4.000000
3D 2 4.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cu/RRKJ_PRB_93_075143/Cu.opt.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -102,7 +102,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 10.000000
3D 2 10.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cu/TM_PRB_93_075143/Cu.tm.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -95,7 +95,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 10.000000
3D 2 10.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Cu/ccECP-soft/Cu.ccECP-soft.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 8.000000
3D 2 8.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Fe/RRKJ_PRB_93_075143/Fe.opt.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 4.000000
3D 2 4.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Fe/TM_PRB_93_075143/Fe.tm.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -101,7 +101,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 4.000000
3D 2 4.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Fe/ccECP-soft/Fe.ccECP-soft.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -124,7 +124,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 6.000000
3D 2 6.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Fe/soft-ccECP-deprecated/Fe.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 6.000000
3D 2 6.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Ga/ccECP/Ga.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 1.000000
P 1 0.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Gd/ccECP/Gd.ccECP.AREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 1.000000
3D 2 1.000000
F 3 7.000000
</PP_HEADER>
<PP_MESH>
Expand Down
4 changes: 2 additions & 2 deletions recipes/Gd/ccECP/Gd.ccECP.SOREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -146,8 +146,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 2.000000
P 1 4.000000
D 2 0.400000
D 2 0.600000
3D 2 0.400000
3D 2 0.600000
F 3 3.000000
F 3 4.000000
</PP_HEADER>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Ge/ccECP/Ge.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -153,7 +153,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 0.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/I/ccECP/I.ccECP.AREP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -118,7 +118,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 4.000000
D 2 1.000000
3D 2 1.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
4 changes: 2 additions & 2 deletions recipes/I/ccECP/I.ccECP.SOREP.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -127,8 +127,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 1.333333
P 1 2.666667
D 2 0.400000
D 2 0.600000
3D 2 0.400000
3D 2 0.600000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Ir/ccECP/Ir.ccECP.AREP.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -135,7 +135,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
F 3 0.100000
</PP_HEADER>
<PP_MESH>
Expand Down
4 changes: 2 additions & 2 deletions recipes/Ir/ccECP/Ir.ccECP.SOREP.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -142,8 +142,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
S 0 2.000000
P 1 2.000000
P 1 4.000000
D 2 2.000000
D 2 3.000000
3D 2 2.000000
3D 2 3.000000
F 3 0.042857
F 3 0.057143
</PP_HEADER>
Expand Down
2 changes: 1 addition & 1 deletion recipes/K/ccECP/K.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -119,7 +119,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 1.500000
P 1 5.000000
D 2 0.000000
3D 2 0.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Kr/ccECP/Kr.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -189,7 +189,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 4.000000
D 2 1.000000
3D 2 1.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mg/ccECP/Mg.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -99,7 +99,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 1.000000
P 1 0.500000
D 2 0.500000
3D 2 0.500000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mn/RRKJ_PRB_93_075143/Mn.opt.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 3.000000
3D 2 3.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mn/TM_PRB_93_075143/Mn.tm.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -101,7 +101,7 @@ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 3.000000
3D 2 3.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mn/ccECP-soft/Mn.ccECP-soft.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mn/soft-ccECP-deprecated/Mn.ccECP.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
2 changes: 1 addition & 1 deletion recipes/Mo/ccECP/Mo.ccECP.AREP.upf
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -128,7 +128,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 5.000000
3D 2 5.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down
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