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
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saswata
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VASP convergence
Last edited by saswata on Mon Dec 31, 2007 6:31 am, edited 1 time in total.
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admin
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VASP convergence
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.
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.
Last edited by admin on Thu Jan 03, 2008 10:35 am, edited 1 time in total.