<div dir="ltr"><div>It simplifies things a bit, making LSDA and noncolinear cases much more similar.</div><div>The incompatibility between files in CP and PW can be removed (and will be removed before the next release), but I would like to hear from people maintaining CP before investing any time aligning the logic of the two codes.<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Jan 14, 2019 at 2:53 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
<br>
ciao Paolo,<br>
<br>
<br>
is there a good reason to do this? [I understand little, but I feel <br>
uneasy that e.g. it breaks compatibility between PWscf and CP, and<br>
in general any changes to input, output, and storage that are not<br>
driven by compelling needs]<br>
<br>
nicola<br>
<br>
<br>
<br>
On 14/01/2019 14:47, Paolo Giannozzi wrote:<br>
> IMPORTANT NOTE ABOUT THIS MERGE REQUEST <br>
> (<a href="https://gitlab.com/QEF/q-e/merge_requests/258" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/merge_requests/258</a>)<br>
> This merge request changes the way the LSDA charge density is stored: no <br>
> longer as (up,down) but as (up+down, up-down). This change affects <br>
> neither the spin-unpolarized and noncolinear cases, nor the format of <br>
> the charge density written to file (it was already written as (up+down, <br>
> up-down) ). Please verify that everything works properly (it should), <br>
> adapt any potentially affected external code (i.e. not in the QE git <br>
> repository).<br>
> <br>
> NOTE ABOUT CP:<br>
> in CP the charge is still stored the old way and everything seems to <br>
> work as before, BUT: since now the charge is read and written "as is", <br>
> what the code writes or expects is (up,down), so it can no longer <br>
> exchange data (for LSDA) with other QE codes. Anybody interested in <br>
> fixing this and knowledgeable enough on CP is welcome to do it, or at <br>
> least, to let us know which parts of CP need to be changed.<br>
> <br>
> Paolo<br>
> ---------- Forwarded message ---------<br>
> From: *Fabrizio Ferrari* <<a href="mailto:gitlab@mg.gitlab.com" target="_blank">gitlab@mg.gitlab.com</a> <br>
> <mailto:<a href="mailto:gitlab@mg.gitlab.com" target="_blank">gitlab@mg.gitlab.com</a>>><br>
> Date: Mon, Jan 14, 2019 at 2:25 PM<br>
> Subject: q-e | merge develop with new lsda (!258)<br>
> To: <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a> <mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>><br>
> <br>
> <br>
> __<br>
> <br>
> Project:Branches: fabrizio22/q-e:develop → QEF/q-e:develop<br>
> <br>
> rho_up and rho_dw (lsda case) converted in up+dw and up-dw almost <br>
> everywhere except xc-related subroutines ad a few other places. The <br>
> complete conversion will be included next.<br>
> <br>
> —<br>
> Reply to this email directly or view it on GitLab <br>
> <<a href="https://gitlab.com/QEF/q-e/merge_requests/258" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/merge_requests/258</a>>.<br>
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> -- <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>
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-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail-m_-6845619279892826466gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>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><br></div></div></div></div></div>