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
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
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
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
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