[Wien] Initialization with spin-orbit

[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.

--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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