Dear Peter Blaha Sir, Thank you very much for your reply and suggestion.
regards, Shamik Chakrabarti On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > Just continue with > > min_lapw -NI .... > > The -NI switch /"no initialization" will continue the minimization. > > It will also continue the interrupted scf cycle (only the broyden files > will be removed > automatically). > > shamik chakrabarti schrieb: > >> Dear Peter Blaha Sir and Wien2k users, >> >> I was >> running the force minimization for a structure. Now due to power failure we >> have to stop the programme at the stage when it had already calculated force >> for two structures and was calculating for the third structure. My question >> is: >> >> *What we should do to run the calculation from where it was >> stoped? * >> >> if we rename the case_3.struct to case.struct and run force minimization >> again then probably we can save the time a bit but then we lost the SCF >> calculation for the 3rd structure! >> >> Thanks in advance. >> >> regards, >> >> Shamik Chakrabarti >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > ----------------------------------------- > 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/20100214/fe7a619e/attachment.htm>