test/vaspdir/lack-POTCAR/INCAR in vasputils-0.0.1 vs test/vaspdir/lack-POTCAR/INCAR in vasputils-0.0.2
- old
+ new
@@ -1,11 +1,10 @@
# SCF input for VASP
SYSTEM = Untitled (VASP)
PREC = High
- IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
- NSW = 100 #maximum number of ionic steps
- ISIF = 2
+ IBRION = -1 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
+ NSW = 0 #maximum number of ionic steps
ENCUT = 400
NELM = 60 #maximum number of electronic steps
NELMIN = 2 #minimum number of electronic steps
EDIFF = 1.0e-05
EDIFFG = -0.02