[Wien] query for external B_ext

[Dr. K. C. Bhamu]

Thank you Prof. Peter,
I will try and get back to you soon with an update.

Regards
Bhamu

On Sun, Apr 16, 2017 at 12:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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