[Pw_forum] Restart from previous run

[Sylwia Golab]

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.

Best wishes,
Sylwia


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Message: 7
Date: Wed, 7 Feb 2018 21:58:01 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] Restart from previous run
To: PWSCF Forum 
Message-ID:
    
Content-Type: text/plain; charset="utf-8"

On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto  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'?
>
> no
>

It might be actually possible. Something similar is used in one of the
examples
(PP/examples/ForceTheorem_example)


> but increasing the number of k-points may increase the number of plane
> waves,

which would break reading the potential in G-space.
>

actually it is the charge density that is read. The G-vector grid for the
charge density
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.
>

correct

Paolo
-- 
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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