parameters in VASP OUTCAR are different from INCAR

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jingyun_ye4
Newbie
Newbie
Posts: 8
Joined: Tue Apr 20, 2021 1:25 pm

parameters in VASP OUTCAR are different from INCAR

#1 Post by jingyun_ye4 » 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

ferenc_karsai
Global Moderator
Global Moderator
Posts: 422
Joined: Mon Nov 04, 2019 12:44 pm

Re: parameters in VASP OUTCAR are different from INCAR

#2 Post by ferenc_karsai » Tue Aug 24, 2021 12:16 pm

Could you please upload all necessary files according to the forum guidelines to be able to reproduce your error?

Post Reply