Dear Swati Madam & Wien2k users, I have edited the optimize.job file to put change in volume by -5%, -3%, -1% and 0%. It has calculated the scf for the first 3 structures but is not to able to calculate even for the 0% structure. The error appeared is "Error in LAPW0" for that last structure. Any help will be greatly appreciated. Thanks in advance.
with regards, Shamik Chakrabarti On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti <shamikphy at gmail.com>wrote: > 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/20100420/8c25ff5a/attachment.htm>