It could be, that symmetry was broken due to magnetization and the number of
non-equivalent atoms changed.
Then it could be that an atom (with mult=2) was broken up into 2 atoms (with
mult=1)
and you have to adapt the lines in case.inorb/indmc.
Am 31.07.2012 13:41, schrieb Kateryna Foyevtsova:
>
Dear wien2k developers,
while running initso_lapw, the following suggestion appears in the end:
Please adapt case.indm(c) manually and copy it to case.indmc
Please adapt case.inorb manually
Could you please hint what exactly kind of adaptations in case.indm and
case.inorb is meant here?
Thanks
ed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120731/28f43205/attachment.htm>
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