[Wien] LDA+U +SOC calculations

[tran at theochem.tuwien.ac.at]

I would try all procedures (so then orb, orb then so,
and so and orb at the same time) to see what comes out:
different solutions are obtained or always the same is obtained?
For f-systems in particular, there may be several local minima
that can be stabilized and usually one choose the one with the
most negative energy. Playing with the occupation matrix
(-orbc) may be necessary to get the lowest one.

FT

On Tuesday 2018-03-20 21:25, Karel Vyborny wrote:

>Date: Tue, 20 Mar 2018 21:25:01
>From: Karel Vyborny <vybornyk at fzu.cz>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] LDA+U +SOC calculations
>
> Why not running both at the same time (runsp_lapw -so -orb)? Is there any 
> problem about it?
>
> Karel
>
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:
>
>> 
>> Dear Sylwia
>> 
>> I will give you a chemist answer, which appears to work properly in many
>> cases.
>> 
>> If you have 3d elements, the crystal field (CF) is usually larger than SOC,
>> thus I will do first orb, and then include SO.
>> 
>> If you have 4f elements, the SOC is usually larger than the CF, thus I will
>> do first SO and then add orb.
>> 
>> It is not a general recipe. It must be adapted to the system and you have to
>> try.
>> 
>> Best Regards
>> 
>> Xavier
>> 
>> 
>> Le 20/03/2018 à 18:01, Sylwia Golab a écrit :
>>       Dear Mr Blaha and others,
>>
>>       my question seems to be trivial and I am sorry about that, but I
>>       cannot find clear answer:
>>       what should we do first: calculations with SOC (without orb) and
>>       then include orb or calculations with orb (without SOC) and then
>>       include SOC?
>>
>>       Best regards,
>>       Sylwia
>> 
>> 
>> _______________________________________________
>> 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
>> 
>> 
>> 
>