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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>
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Xavier Bidault</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> Wednesday, February 5, 2020 10:22 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Disable final scf cycle in vc-relax</font>
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<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>
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<div>Paolo<br>
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<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">malte.sachs@chemie.uni-marburg.de</a>> wrote:<br>
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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>
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Thank you and best regards,<br>
<br>
Malte Sachs<br>
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-- <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">http://www.uni-marburg.de/fb15/ag-kraus/</a><br>
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<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>
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