Parameters in OUTCAR different from those in INCAR

Queries about input and output files, running specific calculations, etc.


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physicalattraction
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Parameters in OUTCAR different from those in INCAR

#1 Post by physicalattraction » 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?
Last edited by physicalattraction on Mon Aug 25, 2008 9:19 am, edited 1 time in total.

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Parameters in OUTCAR different from those in INCAR

#2 Post by admin » Tue Aug 26, 2008 10:57 am

hmm, to be honest this looks as if a wrong INCAR file was used for the vasp-run or if NSW was not read properly.
please look if there are any error messages in the job.stdout file. ISIF=2 and IBRION=-1 are the default settings if NSW was read to be 0, so these items might be a follow up of an error in reading NSW. Please check if NSW is 55 or 5 5 (however, "5 5" should give an error ).
Last edited by admin on Tue Aug 26, 2008 10:57 am, edited 1 time in total.

physicalattraction
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Parameters in OUTCAR different from those in INCAR

#3 Post by physicalattraction » Fri Aug 29, 2008 11:12 am

Thanks for the response. I have found the error now, I had used tabs instead of spaces between the parameter name and the '=' sign.
Last edited by physicalattraction on Fri Aug 29, 2008 11:12 am, edited 1 time in total.

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