[Wien] query for external B_ext

[Peter Blaha]

This is not supported by the wien2k scripts.

You would have to modify the runsp script, and copy the case.inorb_B 
file before lapw0 to case.inorb; and the case.inorb_U file before orb.


Am 10.04.2017 um 15:02 schrieb Dr. K. C. Bhamu:
> Dear Users
>
> I want to apply B in 0 0 1 direction for a case (for example NiO
> mentioned at page number 120 in UG).
>
> For general calculations we need to apply U for Ni and do scf calculation.
>
> If we apply B_ext in a particular direction say 0 0 1 direction then I
> stuck.
>
> My query is: how to run scf with B_ext plus U, because in case.inorb
> (page 120 inUG) we do not have option to specify "U" for a B_ext case.
>
> Could someone please tell me what is the correct process to run scf with
> B_ext.
>
>
> Regards
> Bhamu
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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