[Wien] LAPW2 END - Mixer ROTDEF

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] Invitation to connect on LinkedIn

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121023/eb94565d/attachment.htm

[Wien] LAPW2 END

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121023/2b4b8921/attachment-0001.htm

[Wien] LAPW2 END - Mixer ROTDEF

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