parameters in VASP OUTCAR are different from INCAR
Posted: Mon Aug 23, 2021 7:07 pm
Hi,
I am running a frequency calculation. Please see my INCAR below. I set the NSW=1, however, NSW=925 in OUTCAR. OSZICAR shows it runs for 13 ionic steps. Can anyone help me on the problem?
Thank you
System = TiO2
ISTART=0
PREC=Normal
ISPIN=1
ENCUT = 500 eV
GGA=PE
IVDW=12
Ionic Relaxiation
EDIFFG=-0.02
NSW=1
IBRION=5
ISIF=2
ISYM = 2
POTIM=0.02
Electronic step
EDIFF=1E-05
NELM=100
ALGO=Fast
NFREE=2
AMIX = 0.8
BMIX = 1.0
AMIX_MAG = 1.6
BMIX_MAG = 1.0
LMAXMIX=2
LPLANE = .TRUE.
# NPAR = 1
NSIM = 4
NELMDL =-5
LREAL=A
LWAVE =.F.
LCHARG = .F.
ISMEAR =0; SIGMA = 0.05
I am running a frequency calculation. Please see my INCAR below. I set the NSW=1, however, NSW=925 in OUTCAR. OSZICAR shows it runs for 13 ionic steps. Can anyone help me on the problem?
Thank you
System = TiO2
ISTART=0
PREC=Normal
ISPIN=1
ENCUT = 500 eV
GGA=PE
IVDW=12
Ionic Relaxiation
EDIFFG=-0.02
NSW=1
IBRION=5
ISIF=2
ISYM = 2
POTIM=0.02
Electronic step
EDIFF=1E-05
NELM=100
ALGO=Fast
NFREE=2
AMIX = 0.8
BMIX = 1.0
AMIX_MAG = 1.6
BMIX_MAG = 1.0
LMAXMIX=2
LPLANE = .TRUE.
# NPAR = 1
NSIM = 4
NELMDL =-5
LREAL=A
LWAVE =.F.
LCHARG = .F.
ISMEAR =0; SIGMA = 0.05