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 > >
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