thank for your replay i try to calculate the energy of s-o for different RMT of the ion 3d which in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9 but for the value 2.1 runsp_lapw converged but runsp_lapw -so give this error
2012/2/18 Laurence Marks <L-marks at northwestern.edu> > This may not be the issue. > > What RMTs did you change to - please provide this information. > > Unless you are an expert it may not be good to change them yourself, it is > easy to do it wrong. > > --------------------------- > 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 > On Feb 17, 2012 9:46 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> > wrote: > >> ** ** ** ** >> >> 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 >> >> > _______________________________________________ > 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/cd4eb690/attachment.htm>
