Dear Laurence Marks Sir, I am below giving the optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are empty.
#!/bin/csh -f # Modify this script according to your needs: # Uncomment one of the lines ... to adjust # starting electron density: either use # clmextrapol # or a clmsum file from a previous run (with smaller k-mesh,...) # convergence criteria, # spin-polarization (change run_lapw to runsp_lapw) # activate min_lapw # modify the save_lapw command if (-e Ni_sp.clmsum && ! -z Ni_sp.clmsum) then x dstart -super endif if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then x dstart -super -up x dstart -super -dn endif foreach i ( \ Ni_sp_vol__-2.0 \ Ni_sp_vol__-1.0 \ Ni_sp_vol___0.0 \ Ni_sp_vol___1.0 \ Ni_sp_vol___2.0 \ ) rm Ni_sp.struct # NFS-bug cp $i.struct Ni_sp.struct # Please uncomment and adapt any of the lines below according to your needs # if you have a previous optimize-run: # cp $i.clmsum Ni_sp.clmsum # cp $i.clmup Ni_sp.clmup # cp $i.clmdn Ni_sp.clmdn # if you want to start with dstart: # x dstart # -c x dstart -up # -c x dstart -dn # -c # recommended option: use charge extrapolation clmextrapol_lapw if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif # run_lapw -ec 0.0001 # -in1new 3 -in1orig runsp_lapw -ec 0.0001 # min -I -j "run_lapw -I -fc 1.0 -i 40 " set stat = $status if ($stat) then echo "ERROR status in" $i exit 1 endif save_lapw ${i} # save_lapw -f -d XXX $i end looking forward to you. With best regards, Shamik Chakrabarti 2010/4/20 Laurence Marks <L-marks at northwestern.edu> > It should like your optimize.job file does not have the appropriate > clmextrapol/dstart commands in it for spin-polarized; this is one of the few > ways that lapw0 can crash if you do not have overlapping RMTs. Look to see > if you have the relevant case.clmup/case.clmdn files and that they are not > empty. Also, look at the error file, and try running just "x lapw0 -p" (or > no -p if appropriate) as this may give more information. > > 2010/4/20 shamik chakrabarti <shamikphy at gmail.com> > > 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 >>>> >>>> >>> >> >> _______________________________________________ >> 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. > > _______________________________________________ > 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... 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