[Wien] symmetso failed

[Peter Blaha]

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 them manually (only if atomic positions 
have split due to lower symmetry you need to duplicate them in these 
files).


Am 21.03.2016 um 15:56 schrieb Gregory Sergeev:
> 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
> without bugs, but **.inorb_so, *.vorb**_so and *.indm_so files are
> empty. Is there fixof this error?
>
> I really appreciate any help you can provide.
>
> - Gregory
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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