[Wien] Initialization with spin-orbit

[Peter Blaha]

I can verify the problem.

However, I could not find a fix quickly. Since I'm very busy in the next 
2 weeks, it may take some time to debug this completely.

As mentioned before, when SO does not change symmetry (you can see this 
in outsymso file if all operations are either type A or B), you can 
neglect symmetso.

Am 28.01.2016 um 17:14 schrieb Islam, Md F:
> Hi Prof. Blaha,
>
>      Thanks for your reply. I have sent the structure to your email as you have mentioned.
>
> Regards,
> Fhokrul
>
> ________________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Sent: Tuesday, January 26, 2016 5:11 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Initialization with spin-orbit
>
> Not exactly sure what can cause the problem.
>
> Please search the mailing list, there was some time ago a patch for
> symmetso.
>
>   From your description of the problem (optimized/non-optimized
> structure) it could be a symmetry problem, i.e. during optimization
> (hexagonal case ???) the symmetry of the positions in the struct file
> was slightly broken (rounding errors, something like 0.3333333334 or
> similar ...)
>
> Otherwise you have to send me your struct file.
>
>
>> 1. Is it ok to initialize the job using initso with unrelaxed structure but after initialization, replace it by relaxed
>>       structure file and run the job?
>
> No, at least not in general as symmetso may/may not reduce symmetry
> depending on the direction of magnetism.
>
>
>> 2. For spin polarized calculations, spin-orbit may reduce the symmetry depending on the choice of magnetization
>>       direction. According to user guide, initso picks up correct symmetry for such cases. But if the system does not
>>       have any symmetry to begin with, then is it ok to initialize the structure treating as non-magnetic case?
>
> Yes, if you are already in P1 you are save and a further reduction of
> symmetry is obviously not possible. Symmetso will not do anything.
>
> However,    x kgen -so  (or for P1: x kgen -fbz) is still necessary, as
> for a non-so case, kgen will by default add inversion symmetry to P1,
> which it should not do for a spin-polarized case.
>
> --
> --------------------------------------------------------------------------
> 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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-- 
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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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