<html>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
</head>
<body>
<div class="moz-cite-prefix">
<div class="moz-cite-prefix">Dear all,</div>
<div class="moz-cite-prefix">thank you for your replies. The fix
suggested by Paolo works fine for me. <br>
</div>
<div class="moz-cite-prefix">I am performing DFT+U calculations
and the best way for me to converge them is to restart a partly
converged scf calculation. However, the final scf run of the
vc-relax calculation cannot be run in this way, thus does not
converge at all... If you have more elegant ideas for that
problem, I am glad to hear them.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best regards,</div>
<div class="moz-cite-prefix">Malte Sachs<br>
</div>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Am 05.02.20 um 17:28 schrieb Bidault,
Xavier:<br>
</div>
<blockquote type="cite"
cite="mid:MN2PR13MB2941D2980501C6414AE1C6BCAE020@MN2PR13MB2941.namprd13.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<div style="margin: 0px; font-size: 12pt; font-family: Calibri,
Arial, Helvetica, sans-serif">
My guess is that the cutoff is too short. If the volume has
changed a lot after the relaxation, the initial number of
planewaves no more fits that volume. I think the final scf
cycle is meant to assess this, in order to check if the cutoff
(and the planewaves number related to this volume) if still
valid and relevant.</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri,
Arial, Helvetica, sans-serif">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri,
Arial, Helvetica, sans-serif">
Xavier Bidault</div>
<br>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Paolo Giannozzi <a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a><br>
<b>Sent:</b> Wednesday, February 5, 2020 10:22 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Disable final scf cycle in
vc-relax</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>There is no way to disable the last scf step from input.
You may easily do that by modifying PW/src/move_ions.f90:
change lines 153 and 160 to</div>
<div> ions_status = 0</div>
<div>and the code will not execute the last step (neither the
one with nonzero magnetization nor the one with the final
cell).</div>
<div>Note however that you cannot run a non-scf calculation
starting from the data of the variable-cell optimization and
that convergence trouble in the last step won't go away in a
new calculation.<br>
</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">On Wed, Feb 5, 2020 at
3:56 PM Malte Sachs <<a
href="mailto:malte.sachs@chemie.uni-marburg.de"
moz-do-not-send="true">malte.sachs@chemie.uni-marburg.de</a>>
wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
Dear all,<br>
<br>
I often have scf-convergence problems at the final scf cycle
of a <br>
vc-relax calculation. Is there an easy way to disable this
step of the <br>
calculation (e.g. a hidden keyword) to save some computer
time?<br>
<br>
Thank you and best regards,<br>
<br>
Malte Sachs<br>
<br>
-- <br>
Malte Sachs<br>
Anorganische Chemie, Fluorchemie<br>
Philipps-Universität Marburg<br>
Hans-Meerwein-Straße 4<br>
35032 Marburg (Paketpost: 35043 Marburg)<br>
Tel.: +49 (0)6421 28 - 25 68 0<br>
<a href="http://www.uni-marburg.de/fb15/ag-kraus/"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://www.uni-marburg.de/fb15/ag-kraus/</a><br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">
users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="x_gmail_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>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a></pre>
</body>
</html>