thank for your replay i use this grep ?e:WARN *.scf but it did not give me any thing
2012/2/18 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in> > ** ** ** ** > > Do **** > > Grep ?e:WARN case.scf**** > > ** ** > > Try to use the ?in1ef switch before you use ?so switch in your scf cycle * > *** > > ** ** > > ** ** > > ** ** > ------------------------------ > > *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: > wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan > *Sent:* Friday, February 17, 2012 11:14 PM > *To:* ****A** **Mailing list** **for** **WIEN2k** **users**** > *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation**** > > ** ** > > Dears developers and users, **** > > I did my calculation for my case" peroveskite" with the RMT of the wien2k > i used the same steps like in the user guide : > ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then > run[sp]_lapw -so ) and it work very well. > when i want calculate for another RMT of (3d atom) , the calculation has > done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) > but I have this problem when i run runsp_lapw -so : > > LAPW0 END > LAPW1 END > LAPW1 END > LAPWSO END > L2main - QTL-B Error > > > stop error > **** > > Thank you for helps. > Sincerely, > sufyan Naji **** > > _______________________________________________ > 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/20120218/5ab439c5/attachment.htm>