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VASP convergence

Posted: Mon Dec 31, 2007 6:31 am
by saswata
I gave in the INCAR NSW=500,IBRION=2,EDIFF=1.0E-04 and EDIFFG=-0.010....after completion of the job I must see "writing wave function" in the output file.But instead of that I see sudden termination of the job but in the OUTCAR I saw that my required tollerence was reached.
Now my question is that whys is it so?
and secondly can I take this results as a converged results with the given tollerence value for both force and energy?
if not what should I do to get rid of this?
Please help..

VASP convergence

Posted: Thu Jan 03, 2008 10:35 am
by admin
please check
1) whether LWAVE really was set T (i.e, whether WAVECAR is written at all). This is the default setting.
2) maybe your job terminated due to timeout of your run-time (please ceheck if the final timing information was written to OUTCAR)
3) ckeck for any other error messages , eg whether WAVECAR was not written (completely) because your disk was full
4) yes, of course, if the convergence criteria are matched, you can regard the calculation as converged.