Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%....but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing " error in LAPW0" even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well.
regards, Shamik Chakrabarti 2010/4/20 swati chaudhury <swati at rcais.res.in> > Hi Shamik, > You can try volume optimization at 0% in spin-polarised case as a case > study. Then see what will happen any error or not. If not, put +2% and -2% > working or not. If ok, check your RMT value and then try with other values. > Sometimes the process looks like illogical but it helps to find out problem. > best of luck. > swati > > --- On *Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com>* wrote: > > > From: shamik chakrabarti <shamikphy at gmail.com> > Subject: Re: [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, 3:01 PM > > > 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<http://in.mc12.mail.yahoo.com/mc/compose?to=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<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com> >> >* wrote: >> >> >> From: shamik chakrabarti <shamikphy at >> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=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<http://in.mc12.mail.yahoo.com/mc/compose?to=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://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > -----Inline Attachment Follows----- > > _______________________________________________ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/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/e0d24887/attachment.htm>