The idea of the Force theorem (implemented by Alexander Smogunox in QE) is more
or less to treat the SOC as a small perturbation.
The total energy (or rather its variation) is given by the band energy term
after a single diagonalization (with SOC but starting from scf potential
This is explained in:
In addition this band energy term can be decomposed in atomic/orbital
contributions as also explained in
CEA Saclay, IRAMIS, SPEC Bat. 771
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De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de
Sylwia Golab [sylwia.go...@fis.agh.edu.pl]
Envoyé : mardi 13 février 2018 17:14
À : firstname.lastname@example.org
Objet : Re: [Pw_forum] Restart from previous run
Dear Mr Paulatto and Mr Gianozzi,
thank you for your replies.
In example with Force Theorem there are fully-relativistic nscf calculations
based on scalar-relativistic scf calculations. As far as I know, scf potential
should be also calculated with SOC to get correct potential. Am I wrong?
I tried to use the 'filepot' parameter and it seems to work (e.g. I did not get
errors), but with this parameter the scf cycle was only of 1 iteration shorter
than "normal" scf cycle with SOC.
Date: Wed, 7 Feb 2018 21:58:01 +0100
From: Paolo Giannozzi <p.gianno...@gmail.com>
Subject: Re: [Pw_forum] Restart from previous run
To: PWSCF Forum <email@example.com>
Content-Type: text/plain; charset="utf-8"
On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto <paul...@gmail.com> wrote:
> 1) when one want to include SOC. It would be great if one could start
> > from potential already calculated without SOC instead of potential of
> > free atoms. Is it possible just by mode 'restart'?
It might be actually possible. Something similar is used in one of the
> but increasing the number of k-points may increase the number of plane
which would break reading the potential in G-space.
actually it is the charge density that is read. The G-vector grid for the
should not depend upon the number of k-points.
If I remember correctly the new file format writes in G-space, the old one
> used real
space, but I'm not 100% sure.
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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