Dear Laurence, I already copy pasted my case.inso file. Here i am again giving my case.inso file.
case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 6:20 PM, Laurence Marks <l-ma...@northwestern.edu>wrote: > Noooooooooooooooo! > > Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at > all and do not use -in1ef. I suggest leaving the linearization > energies alone unless you are really experienced. > > Your problem is almost certainly in the format of your case.inso or > similar. You should probably attached your struct file and someone > else can help you. > > N.B., -ec 0.000001 is not really useful in most cases, I suggest just > using -ec 0.0001 -cc 0.0001. > > On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy > <peramsreeni...@gmail.com> wrote: > > Dear Ghosh, > > > > I changed the value 0.3 to 0.8 and give a command as > > 'runsp_lapw -so -ec 0.000001 –in1ef '. But it showing below same error. > > > > > > hup: Command not found. > > ERROR: option –in1ef does not exist! > > > > LAPW0 END > > LAPW1 END > > LAPW1 END > > LAPWSO END > > L2main - QTL-B Error > > > > > > On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA < > ssgh...@igcar.gov.in> > > wrote: > >> > >> The default value 0.30 has to be changed. Use the –in1ef switch in > >> runsp_lapw > >> > >> > >> > >> > >> > >> > >> > >> From: wien-boun...@zeus.theochem.tuwien.ac.at > >> [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram > >> sreenivasa reddy > >> Sent: Tuesday, May 28, 2013 5:46 PM > >> > >> > >> To: A Mailing list for WIEN2k users > >> Subject: Re: [Wien] Problem in SO calculation > >> > >> > >> > >> Dear Ghosh, > >> > >> These are my case.in1 and case.inso files > >> > >> case.in1: > >> > >> WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) > >> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > >> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >> APW/LAPW) > >> 0 0.30 0.000 CONT 1 > >> 0 -3.72 0.001 STOP 1 > >> 1 -2.07 0.002 CONT 1 > >> 1 0.30 0.000 CONT 1 > >> 2 0.30 0.005 CONT 1 > >> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >> APW/LAPW) > >> 0 0.30 0.000 CONT 1 > >> 0 -4.35 0.001 STOP 1 > >> 1 -2.58 0.002 CONT 1 > >> 1 0.30 0.000 CONT 1 > >> 2 0.30 0.005 CONT 1 > >> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >> APW/LAPW) > >> 1 0.30 0.000 CONT 1 > >> 1 -4.80 0.001 STOP 1 > >> 0 0.30 0.000 CONT 1 > >> K-VECTORS FROM UNIT:4 -9.0 5.0 95 emin/emax/nband > >> > >> case.inso: > >> > >> WFFIL > >> 4 0 0 llmax,ipr,kpot > >> -10 1.5 Emin, Emax > >> 0 0 1 h,k,l (direction of magnetization) > >> 3 number of atoms with RLO > >> 1 -2.07 0.002 CONT atom-number, E-param for RLO > >> 2 -2.58 0.002 CONT atom-number, E-param for RLO > >> 3 -4.80 0.001 STOP atom-number, E-param for RLO > >> 0 0 number of atoms without SO, atomnumbers > >> > >> > >> > >> > >> On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA < > ssgh...@igcar.gov.in> > >> wrote: > >> > >> Please attach your case.in1(c) and case.inso files > >> > >> > >> > >> Suddhasattwa > >> > >> > >> > >> From: wien-boun...@zeus.theochem.tuwien.ac.at > >> [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram > >> sreenivasa reddy > >> Sent: Tuesday, May 28, 2013 5:33 PM > >> To: A Mailing list for WIEN2k users > >> Subject: Re: [Wien] Problem in SO calculation > >> > >> > >> > >> Dear Ghosh and Stefaan, > >> > >> Thank you very much for your replay. I completed SO for non magnetic > case. > >> Now i want to run SO in magnetic case. This error came while running in > >> Magnetic case. > >> > >> Dear Ghosh sir, I tried your commands. Still same error is coming. > >> > >> On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier > >> <stefaan.cotten...@ugent.be> wrote: > >> > >> > >> See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html > >> > >> Stefaan > >> > >> > >> > >> I got error like below while running SO calculation. > >> Can i know how to rectify it. > >> > >> LAPW0 END > >> LAPW1 END > >> LAPW1 END > >> LAPWSO END > >> L2main - QTL-B Error > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > > > > > > > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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