case.clmscup/dn are not relevant -- these are for a semicore which is very old and may not work (not sure if anyone has used it for years, I never have).
You should NOT uncomment the lines x dstart -up # -c x dstart -dn # -c this was incorrect information that you were given. But this may not explain your problem. My suggestion: comment those out, cp Ni_sp_vol___0.0.struct to Ni_sp.struct, rm *init*, reinitialize (init_lapw or via w2web), redo x optimize and rerun. If it still crashes look in Ni_sp_vol___0.0.struct -- probably something is wrong with it. Also, look in the lapw0.error files 2010/4/20 shamik chakrabarti <shamikphy at gmail.com> > 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 >> >> > > _______________________________________________ > 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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