I you have overlapping spheres you did your initialization wrong! Do it again, right.
2010/4/20 shamik chakrabarti <shamikphy at gmail.com> > Dear Laurence Marks Sir and Swati Madam > > > I have run the volume optimization with default Rmt and kept the Rmt > reduction at 0%. But for both the cases fcc Ni and bcc Fe I have got the > error of overlapping muffin-tin sphere. I am sending both the struct file > with this mail. Please have a look at it and suggest me what to do. > > PS. *In my previous mail I have copied the struct file > Ni_sp_vol__0.0.struct. I think in that file there is some problem happening > during the optimization process.* > > with regards, > Shamik Chakrabarti > > On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti <shamikphy at > gmail.com>wrote: > >> Dear Swati Madam, >> >> Thank you very much for your suggestion. I >> will follow what you have said and then let you know. Thanks once again. >> >> With regards, >> >> Shamik Chakrabarti >> >> 2010/4/20 swati chaudhury <swati at rcais.res.in> >> >>> Hi shamik, >>> Take your structure file with default RMT and try volume optimization at >>> 0%. If any problem that means you have some problem in structure file >>> because I did spin-polarised calculation of Fe without any trouble. If it is >>> you send me the structure file. One more thing you have to delete the file x >>> dstart # -c in the script. >>> best wishes. >>> 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, 5:11 PM >>> >>> >>> 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<http://mc/compose?to=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<http://mc/compose?to=shamikphy at gmail.com> >>>> >* wrote: >>>> >>>> >>>> From: shamik chakrabarti <shamikphy at >>>> gmail.com<http://mc/compose?to=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<http://mc/compose?to=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://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://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 >>> >>> >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -------------- next part -------------- An HTML attachment was scrubbed... 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