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<p class="MsoNormal">Dear Prof Gianozzi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks very much – indeed reducing London_rcut solved the problem. Much appreciated<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Adam<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Paolo Giannozzi<br>
<b>Sent:</b> 13 August 2021 17:05<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] r vectors and dispersion correction<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Fri, Aug 13, 2021 at 3:30 PM Michalchuk, Adam <<a href="mailto:adam.michalchuk@bam.de">adam.michalchuk@bam.de</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">I am running qe-6.7 and running frequently into the error ‘too many r-vectors’ during calculation='relax'<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">at the beginning of calculation?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">[...] Is there another way around this error? <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">try to reduce "london_rcut" from its default value (200 a.u.) to something smaller<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I noticed Prof Giannozzi once suggested
<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Courier New";color:black">><i> increase the value of mxr in PW/src/ewald.f90, PW/src/force_ew.f90,</i></span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Courier New";color:black">><i> PW/src/stres_ewa.f90, recompile</i></span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">this is for Ewald terms, not for DFT-D terms<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> For reference, my input file is
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">... useless (incomplete)<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Paolo<o:p></o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<o:p></o:p></p>
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