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 <vybor...@fzu.cz>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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
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