No, there is no fix available for that (and I do not plan this. Please
be aware that the magnetic field due to orb corresponds only to a crude
on-site approximation for the orbital part).
You have to rename the corresponding files and run symmetso. Then rename
them back and if necessary fix
Dear all,
I try to run SO calculation with external magnetic field (orb nmod=3). Error
occurs in symmetso when I run initso_lapw. I discovered that this bug is in
inorbch, vorbch and indmch (this functions work only for orb nmod=1, I think).
If I comment calls of this functions symmetso works
If you had an atom 1 with MULT=2 before, but after initso you have
2 atoms 1 and 2, both with MULT=1, then
you have to edit case.vorb* and repeat the block of the first atom
a second time, relabeling the atom-numbers properly
Am 08.01.2013 17:55, schrieb Francisco Garcia:
Dear
Dear Prof. Blaha,
There seems to be a bug in WIEN2k 12 when I try to run an SO
calculation after first running an EECE calculation on Hematite.
Basically this is the problem:
Step 1run a usual DFT (non-SO) calculation [runsp_lapw ?i 100 ?ec
0.1 ?cc 0.0001]
Step 2-continue step 1 with
You have done the right thing and removed the call to these subroutines,
which work only for LDA+U, but not for EECE.
Alternatively (and simpler) would have been, to remove the case.inorb
file (as this is rewritten anyway by runeece all the time)
and move case.vorbup/dn files temporarily to a
Dear Prof. Blaha,
Thanks for your reply. You said that when the number of inequivalent
atoms/multiplicities change in the course of initializing SO, one has
to adapt case.vorbup/dn and in particular case.ineece manually. While
it is easy to adapt case.ineece manually, it is not quite clear to me
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