[Wien] Questions about Mini with LSDA+SO

[Peter Blaha]

No, You cannot use the forces and SO simultaneously.

What you can do is to switch off SO for the lighter atoms (eg. O) in 
your structure (case.inso) and optimize only those positions, where
SO is switched off (constraining the "SO-atoms" in case.inM).


On 11/29/2012 03:31 AM, arrinas wrote:
> Dear Pro. Blaha and wien users,
>           Greetings.
>           During running mini with LSDA+SO on BaIrO3(with WIEN2k_11.1),
> I find the total forces are extremely large.It looks like:
>         =====================================================
>          grep :FOR004 30*.scf_mini
>          :FOR004: 4.ATOM 190.026547 58.454500 180.812500 0.000000 total
> forces
>          :FOR004: 4.ATOM 166.605871 34.590500 162.975500 0.000000 total
> forces
>          :FOR004: 4.ATOM 87.067532 17.334500 85.324500 0.000000 total forces
> =====================================================
>           So I'm wondering if wien2k could perform mini with LSDA+SO,
> i.e are such calculations reliable?
>           Best regards.
> ------------------------------------------------------------------------
> Bo Wan
> Laboratory of Solid State Microstructure, Nanjing University
> China
>
>
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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    WWW: 
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