[Pw_forum] Restart from previous run

Lorenzo Paulatto 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.

kinds regards

> Thank you in advance,
> Sylwia Golab
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Lorenzo Paulatto - Paris

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