Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know!............
2010/4/20 swati chaudhury <swati at rcais.res.in> > Hi Shamik, > You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw > (after that you put your requirements) in optimize.job script. It will > work. > best wishes. > swati > > --- On *Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com>* wrote: > > > From: shamik chakrabarti <shamikphy at gmail.com> > Subject: [Wien] Fe and Ni volume optimization > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Date: Tuesday, 20 April, 2010, 1:20 PM > > > Dear Wien2k users, > > I want to do volume optimization for Fe and Ni. I have taken spin > polarization for both the cases and started volume optimization with > changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). > After calculation of scf for -5% structure when it started scf for -3% > structure it shows error in the first cycle as "error in LAPW0" and would > not run further. This happen for both the cases. Now when I removed spin > polarization and calculates volume optimization without taking into account > this spin polarization it was able to calculate the scf for all the > structures. But only with spin polarization it was showing error for the 2nd > structure. Any help in this regard will be appreciated. Thanks in advance. > > with regards, > Shamik Chakrabarti > > -----Inline Attachment Follows----- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > 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/20100420/50574455/attachment.htm>