Dear Laurence Marks Sir, Thank you very much for your suggestions. I will try all of your suggestions and let you know.
With best regards, Shamik Chakrabarti 2010/4/20 Laurence Marks <L-marks at northwestern.edu> > 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. > > _______________________________________________ > 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/d2912f91/attachment.htm>