[Wien] Initialization with spin-orbit

[Peter Blaha]

Sorry, it took some time to find time for debugging.


symmetso.f had a couple of accuracy issues whach made it working for the 
unrelaxed structure (because there some positions are exactly 0.0 or 
0.5), while in the relaxed structure they are very slightly modified.

Anyway, the fix is simple and consisted of changing

0.00001d0 to 0.0000001d0   in a couple of places.

I attach the correct symmetso.f, which should be placed into 
SRC_symmetso, compiled (make) and   cp symmetso ..

Regards

On 01/28/2016 05:14 PM, Islam, Md F wrote:
> 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
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: symmetso.f
Type: text/x-fortran
Size: 12693 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160217/08c843d0/attachment.f>