Do Grep -e:WARN case.scf
Try to use the -in1ef switch before you use -so switch in your scf cycle _____ From: wien-boun...@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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120218/69a1618b/attachment.htm>