Parameters in OUTCAR different from those in INCAR
Posted: Mon Aug 25, 2008 9:19 am
I have set some parameters in the INCAR file, but it seems that VASP is not recognizing them and taking the default values. For example, I want to relax a structure with the following INCAR file:
SYSTEM = Thiophenol - free molecule
ISMEAR = 0 Gaussian smearing
ISPIN = 2 Spin polarized calculation
NSW = 5 5 ionic steps
IBRION = 2 Use the conjugate gradient algorithm
But in the OUTCAR file I read:
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc.
ISIF = 2 stress and relaxation
So it does not perform any ionic steps. What should I change so VASP will recognize the parameters I have set in the INCAR file?
SYSTEM = Thiophenol - free molecule
ISMEAR = 0 Gaussian smearing
ISPIN = 2 Spin polarized calculation
NSW = 5 5 ionic steps
IBRION = 2 Use the conjugate gradient algorithm
But in the OUTCAR file I read:
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc.
ISIF = 2 stress and relaxation
So it does not perform any ionic steps. What should I change so VASP will recognize the parameters I have set in the INCAR file?