[Wien] LAPW2 END - Mixer ROTDEF

2012-10-23 Thread Gavin Abo
Prof. Marks, thanks for your comment. Below is some more information. Normal spinel NiFe2O4 is assumed with Space group: 227 Fd-3m [origin 2] a = b = c = 15.760332 bohr Ni: (0.875,0.875,0.875) Fe: (0.5,0.5,0.5) O : (0.262,0.262,0.262) In Wien2k 11.1 (Release 14/6/2011), the scf cycle runs

[Wien] LAPW2 END - Mixer ROTDEF

2012-10-23 Thread Peter Blaha
grep rotdef *.fin SRC_mixer gives: initatoms.f:call rotdef latgen.f:!c CALL ROTDEF (NAT) rotdef.f:SUBROUTINE ROTDEF You can see that the rotdef call has been moved from latgen to initatoms.f and in addition it does not have an argument (NAT) anymore. So there was for a short

[Wien] LAPW2 END - Mixer ROTDEF

2012-10-22 Thread Gavin Abo
Dear list, The full output that I got from Mohamed: - $ runsp_lapw hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END ROTDEF - Error stop error - The terminal command: cat

[Wien] LAPW2 END - Mixer ROTDEF

2012-10-22 Thread Laurence Marks
I suggest doing x patchsymm and checking that the positions and symmetry operations are right first. This sounds like a user setup error, but I am guessing based upon incomplete data. --- Professor Laurence Marks Department of Materials Science and Engineering