[Wien] reply to volume optimization

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Mar 10 07:56:02 CET 2005

Do NOT change anything in optimize.job !
This line should only be uncommented, when you already have these files.
The idea is: 
Make a first run of   optimize.job with small RKmax and few k-points.
(This creates these files)
Now you can edit optimize.job and activate the cp line. In addition you 
should modify the   save_lapw line.
change k-mesh, or RKmax and rerun optimize.job

This way you a) check that your results are converged  b) save cpu time.
> Thanks for your help. I tried make change from -15% to 15%, it still won't
> work. the error message is:
> cp: cannot stat `*_-15.0.clmsum': No such file or directory
> I think the reason for that error is because of cp  $i.clmsum *.clmsum in the
> optimize.job file
> I runed the TiC example and find such $i.clmsum are produced after optimize
> job are done. It is a little strange for me here. If we uncomment cp
> $i.clmsum *.clmsum where the program can find these  $i.clmsum files ?
> Thanks for your input.
> Da
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

More information about the Wien mailing list