[Wien] Questions about Mini with LSDA+SO

[万博]

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>

> 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    WWW: http://info.tuwien.ac.at/**
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