Dear Peter Blaha Sir, Thank you very much for your reply and suggestion.
with best regards, Shamik Chakrabarti On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > No, it will start with first structure again. > > > > shows the option for "x optimize" and "run optimize.job". I choose "run >> optimize.job" and after completing dstart it continues with SCF cycle. >> > > What you should have done after the crash (and we hope it was due to some > computer/network error, otherwise it will show up again ....?) is choosing > another option, namely: > > edit optimize.job > comment (put a "#") the line with the volume you already have (+10) > > > > My question is: >> >> 1) whether it starts its SCF cycle by taking into account the first >> structure (10% more than initial volume) or it starts its SCF from the >> second structure *keeping intact the calculation for the 1st structure (I >> have not gone for the option save_lapw )?* >> > > > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/9e8d8fb4/attachment.htm>