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'?
no > 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? no You may be able to set restart="from_scratch" and startingpot="file" 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum