[Pw_forum] Restart from previous run
paulatz at gmail.com
Wed Feb 7 20:13:49 CET 2018
On 07/02/18 14:43, Sylwia Golab 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'?
> 2) when one want to start calculations on denser k-points grid. Here we
> cannot use 'restart' mode, because the number of K000... dirs is
> different. Is there an another way to start calculations eg. on grid
> consisted of 24^3 kpoints with potential calculated on 12^3?
You may be able to set
but increasing then number of k-points may increase the number of plane
waves, which would break reading the potential in G-space.
If I remember correctly the new file format writes in G-space, the old
one used real space, but I'm not 100% sure.
As a side-note, I found that these kind of tricks rarely speed up or
even help the convergence significantly. I found they are not worth the
human time spent.
> Thank you in advance,
> Sylwia Golab
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> Pw_forum at pwscf.org
Lorenzo Paulatto - Paris
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