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<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-15"><meta name="Author" content="Novell GroupWise WebAccess">Dear Mr Paulatto and Mr Gianozzi,<br><br>thank you for your replies. <br>In example with Force Theorem there are fully-relativistic nscf calculations based on scalar-relativistic scf calculations. As far as I know, scf potential should be also calculated with SOC to get correct potential. Am I wrong?<br><br>I tried to use the 'filepot' parameter and it seems to work (e.g. I did not get errors), but with this parameter the scf cycle was only of 1 iteration shorter than "normal" scf cycle with SOC.<br><br>Best wishes,<br>Sylwia<br><br><br>------------------------------<br><br>Message: 7<br>Date: Wed, 7 Feb 2018 21:58:01 +0100<br>From: Paolo Giannozzi <p.giannozzi@gmail.com><br>Subject: Re: [Pw_forum] Restart from previous run<br>To: PWSCF Forum <pw_forum@pwscf.org><br>Message-ID:<br> <CAPMgbCvNdJMJwkcw85==5yrn3nj_VUNpsK7V-gVHKK1=tnEHZg@mail.gmail.com><br>Content-Type: text/plain; charset="utf-8"<br><br>On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto <paulatz@gmail.com> wrote:<br><br>> 1) when one want to include SOC. It would be great if one could start<br>> > from potential already calculated without SOC instead of potential of<br>> > free atoms. Is it possible just by mode 'restart'?<br>><br>> no<br>><br><br>It might be actually possible. Something similar is used in one of the<br>examples<br>(PP/examples/ForceTheorem_example)<br><br><br>> but increasing the number of k-points may increase the number of plane<br>> waves,<br><br>which would break reading the potential in G-space.<br>><br><br>actually it is the charge density that is read. The G-vector grid for the<br>charge density<br>should not depend upon the number of k-points.<br><br>If I remember correctly the new file format writes in G-space, the old one<br>> used real<br><br>space, but I'm not 100% sure.<br>><br><br>correct<br><br>Paolo<br>-- <br>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: http://pwscf.org/pipermail/pw_forum/attachments/20180207/da192696/attachment-0001.html <br><br></body></html>