[Pw_forum] Restart from previous run

[Paolo Giannozzi]

On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto <paulatz at 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'?
>
> 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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