test/conditionanalyzer/mixed_conditions/tetragonal/POTCAR in vasputils-0.0.12 vs test/conditionanalyzer/mixed_conditions/tetragonal/POTCAR in vasputils-0.1.1
- old
+ new
@@ -1,16 +1,16 @@
- PAW_GGA Li_sv 23Jan2001
- 3.00000000000000000
- parameters from PSCTR are:
- VRHFIN =Li: 1s2s2p
- LEXCH = 91
- EATOM = 203.0979 eV, 14.9273 Ry
+ PAW_GGA Li_sv 23Jan2001
+ 3.00000000000000000
+ parameters from PSCTR are:
+ VRHFIN =Li: 1s2s2p
+ LEXCH = 91
+ EATOM = 203.0979 eV, 14.9273 Ry
- TITEL = PAW_GGA Li_sv 23Jan2001
- PAW_GGA N 31May2000
- 5.00000000000000000
- parameters from PSCTR are:
- VRHFIN =N: s2p3
- LEXCH = 91
- EATOM = 265.0126 eV, 19.4779 Ry
+ TITEL = PAW_GGA Li_sv 23Jan2001
+ PAW_GGA N 31May2000
+ 5.00000000000000000
+ parameters from PSCTR are:
+ VRHFIN =N: s2p3
+ LEXCH = 91
+ EATOM = 265.0126 eV, 19.4779 Ry
- TITEL = PAW_GGA N 31May2000
+ TITEL = PAW_GGA N 31May2000