On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto <[email protected]> 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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