[Wien] Seeking info on the spin specification of BFO generated from P1 space group.

[Peter Blaha]

Type     instgen_lapw -ask       at the command line

On 04/12/2016 04:09 PM, 213214018 at nitt.edu wrote:
>
> I currently work on DFT based studies of BFO system in particular for
> the AFM calculations I have manipulated the BiFeO3(R3c) hexagonal
> positions and fitted it into P1 space group(30 positions), But while
> executing instigen_lapw the below notice popped up,
>
> ---------------------------------------------------------
> Specify options for instgen_lapw
> Chose atomic configurations as:
>      spin up (default)
>      spin dn
>      no spin-polarization
>      selected below: chose u,d,n for each atom. (For AFM calculations
> you must define the proper magnetic order here !!! )
> Selections with more than 20 atoms are not supported in this interface.
> ---------------------------------------------------------
>
> Is it a disability of the w2web to proceed with the above settings???
>
> If so I seek details on proceeding the calculation with the
> Terminal(Command Interface) ...
>
>
> Regards,
> KAARTHIKEYAN S
> M.Sc{2014-2016}
> NITT.
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-- 

                                       P.Blaha
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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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