[Wien] Questions about Mini with LSDA+SO

[Peter Blaha]

Never tried it myself, but this might be ok ?

On 11/29/2012 09:30 AM, 万博 wrote:
> Dear Pro. Blaha,
>            Thank you very much for replying me.
>            I have known that the forces and SO cannot use simutaneously,
> but I still have a question about that if it is OK to add an external
> magnetic field while executing min_lapw. I mean edit the case.inorb file
> to add a magnetic field as describing in the UG and using -orb switch.
> I have searched the UG and some of the mailing-list, although, there
> seemed no answers to the question.
>            Looking forward to your reply.
>
>
> Best regards,
>
>            Bo Wan
> Laboratory of Solid State Microstructure, Nanjing University
> China
>
> 2012/11/29 Peter Blaha <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>
>
>     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
>     ------------------------------__------------------------------__--------------
>     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
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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: 
http://info.tuwien.ac.at/theochem/
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