<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Bonjour Lorenzo,<div class=""><br class=""></div><div class="">Thank you for your help. </div><div class="">The problem appears right at q-point #2 and representation #1.</div><div class=""><br class=""></div><div class="">I have put an archive of the most important files at this address (that hopefully help to reproduce/restart the calculations):</div><div class=""><a href="https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975" class="">https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975</a></div><div class=""><br class=""></div><div class="">Here is also a more detailed summary of the output file from ph.x.</div><div class=""><br class=""></div><div class="">At the beginning of the output:</div><div class="">>>>>> </div><div class=""><div class=""> Reading input from <a href="http://Mg2Si.in" class="">Mg2Si.in</a></div><div class=""><br class=""></div><div class=""> Reading xml data from directory:</div><div class=""><br class=""></div><div class=""> ./Mg2Si.save/</div><div class=""><br class=""></div><div class=""> IMPORTANT: XC functional enforced from input :</div><div class=""> Exchange-correlation= PBE</div><div class=""> ( 1 4 3 4 0 0 0)</div><div class=""> Any further DFT definition will be discarded</div><div class=""> Please, verify this is what you really want</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> Parallelization info</div><div class=""> --------------------</div><div class=""> sticks: dense smooth PW G-vecs: dense smooth PW</div><div class=""> Min 41 41 12 1225 1225 192</div><div class=""> Max 42 42 13 1229 1229 195</div><div class=""> Sum 1993 1993 583 58887 58887 9257</div><div class=""><br class=""></div><div class=""> Using Slab Decomposition</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> negative rho (up, down): 1.928E+00 0.000E+00</div><div class=""> Reading collected, re-writing distributed wavefunctions</div></div><div class=""><br class=""></div><div class=""><div class=""> Saving dvscf to file. Distribute only q points, not irreducible represetations.</div><div class=""> 7 / 8 q-points for this run, from 2 to 8:</div><div class=""> N xq(1) xq(2) xq(3)</div><div class=""> 1 0.000000000 0.000000000 0.000000000</div><div class=""> 2 -0.250000000 0.250000000 -0.250000000</div><div class=""> 3 0.500000000 -0.500000000 0.500000000</div><div class=""> 4 0.000000000 0.500000000 0.000000000</div><div class=""> 5 0.750000000 -0.250000000 0.750000000</div><div class=""> 6 0.500000000 0.000000000 0.500000000</div><div class=""> 7 0.000000000 -1.000000000 0.000000000</div><div class=""> 8 -0.500000000 -1.000000000 0.000000000</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> Calculation of q = -0.2500000 0.2500000 -0.2500000</div><div class=""><br class=""></div><div class=""> Bands found: reading from ./_ph0/Mg2Si.q_2/</div><div class=""><br class=""></div><div class=""> Reading xml data from directory:</div><div class=""><br class=""></div><div class=""> ./_ph0/Mg2Si.q_2/Mg2Si.save/</div><div class=""> Message from routine qexsd_readschema :</div><div class=""> input info not found or not readable in xml file</div><div class=""><br class=""></div><div class=""> IMPORTANT: XC functional enforced from input :</div><div class=""> Exchange-correlation= PBE</div><div class=""> ( 1 4 3 4 0 0 0)</div><div class=""> Any further DFT definition will be discarded</div><div class=""> Please, verify this is what you really want</div><div class=""><br class=""></div><div class=""><<<<<<<<<<</div><div class=""><br class=""></div><div class="">Later in the output, that’s the q-point #2, where ph.x fails:</div><div class="">>>>>></div><div class=""><div class=""> Computing dynamical matrix for</div><div class=""> q = ( -0.2500000 0.2500000 -0.2500000 )</div><div class=""><br class=""></div><div class=""> 6 Sym.Ops. (no q -> -q+G )</div></div><div class=""><<<<<</div><div class=""><br class=""></div><div class="">Then, note that there is a lot of k-points for this q-point…</div><div class="">>>>>>>>></div><div class=""><div class=""> G cutoff = 1468.0362 ( 1226 G-vectors) FFT grid: ( 60, 60, 60)</div><div class=""> number of k points= 816</div></div><div class=""><<<<<<<<</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">For the representations:</div><div class=""><br class=""></div><div class="">>>>>>>>></div><div class=""><div class=""> Representation 1 1 modes - To be done</div><div class=""> Irreps are as follows:</div><div class=""><br class=""></div><div class=""> mode # 1</div><div class=""> ( -0.57735 0.00000 )</div><div class=""> ( 0.57735 -0.00000 )</div><div class=""> ( -0.57735 -0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""><br class=""></div><div class=""> Representation 2 2 modes - To be done</div><div class=""> Irreps are as follows:</div><div class=""><br class=""></div><div class=""> mode # 2 mode # 3</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( -0.09481 0.00000 ) ( -0.81097 0.00000 )</div><div class=""> ( 0.65492 0.00000 ) ( -0.48760 -0.00000 )</div><div class=""> ( 0.74973 0.00000 ) ( 0.32338 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""><br class=""></div><div class=""> Representation 3 1 modes - To be done</div><div class=""> Irreps are as follows:</div></div><div class=""><br class=""></div><div class=""><div class=""> mode # 4</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( -0.57735 0.00000 )</div><div class=""> ( 0.57735 0.00000 )</div><div class=""> ( -0.57735 -0.00000 )</div><div class=""><br class=""></div><div class=""> Representation 4 2 modes - To be done</div><div class=""> Irreps are as follows:</div><div class=""><br class=""></div><div class=""> mode # 5 mode # 6</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( -0.53501 0.00000 ) ( -0.61679 0.00000 )</div><div class=""> ( -0.31285 0.53223 ) ( -0.26906 -0.46166 )</div><div class=""> ( 0.22215 0.53223 ) ( 0.34773 -0.46166 )</div><div class=""><br class=""></div><div class=""> Representation 5 1 modes - To be done</div><div class=""> Irreps are as follows:</div><div class=""><br class=""></div><div class=""> mode # 7</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( -0.57735 0.00000 )</div><div class=""> ( 0.57735 0.00000 )</div><div class=""> ( -0.57735 -0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 )</div></div><div class=""><br class=""></div><div class=""><div class=""> Representation 6 2 modes - To be done</div><div class=""> Irreps are as follows:</div><div class=""><br class=""></div><div class=""> mode # 8 mode # 9</div><div class=""> ( -0.40825 0.00000 ) ( -0.70711 0.00000 )</div><div class=""> ( -0.81648 0.00399 ) ( -0.00001 -0.00230 )</div><div class=""> ( -0.40824 0.00399 ) ( 0.70710 -0.00230 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> PHONON : 7.65s CPU 11.31s WALL</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> Representation # 1 mode # 1</div><div class=""><br class=""></div><div class=""> Self-consistent Calculation</div><div class=""> kpoint 5 sternheimer_kernel: root not converged, thresh < 2.227E+03</div><div class=""> kpoint 6 sternheimer_kernel: root not converged, thresh < 1.393E+11</div><div class=""> kpoint 13 sternheimer_kernel: root not converged, thresh < 1.425E+04</div><div class=""> kpoint 14 sternheimer_kernel: root not converged, thresh < 1.223E+11</div><div class=""> kpoint 21 sternheimer_kernel: root not converged, thresh < 1.368E+10</div></div><div class="">…</div><div class=""><div class=""> kpoint 198 sternheimer_kernel: root not converged, thresh < 2.098E+11</div><div class=""> kpoint 200 sternheimer_kernel: root not converged, thresh < 4.597E+03</div><div class=""> kpoint 203 sternheimer_kernel: root not converged, thresh < 3.231E+11</div><div class=""><br class=""></div><div class=""> iter # 17 total cpu time : 77.1 secs <a href="http://av.it" class="">av.it</a>.: 35.1</div><div class=""> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 2.286E+37</div><div class=""> kpoint 5 sternheimer_kernel: root not converged, thresh < 7.024E-01</div><div class=""> kpoint 6 sternheimer_kernel: root not converged, thresh < 5.781E+13</div><div class=""> kpoint 7 sternheimer_kernel: root not converged, thresh < 2.895E+07</div><div class=""> kpoint 12 sternheimer_kernel: root not converged, thresh < 3.097E+06</div></div><div class="">…</div><div class=""><div class=""> iter # 18 total cpu time : 212.6 secs <a href="http://av.it" class="">av.it</a>.: 83.3</div><div class=""> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 4.537E+41</div><div class=""> kpoint 5 sternheimer_kernel: root not converged, thresh < 2.236E+14</div><div class=""> kpoint 6 sternheimer_kernel: root not converged, thresh < 3.750E+00</div><div class=""> kpoint 7 sternheimer_kernel: root not converged, thresh < 7.790E+14</div><div class=""> kpoint 13 sternheimer_kernel: root not converged, thresh < 3.059E+10</div><div class=""> kpoint 14 sternheimer_kernel: root not converged, thresh < 1.581E+18</div><div class=""> kpoint 21 sternheimer_kernel: root not converged, thresh < 3.527E+19</div></div><div class="">…</div><div class=""><<<<<<<<<<<</div><div class=""><br class=""></div><div class="">If more information is needed, please ask me.</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""></div><div><br class=""><blockquote type="cite" class=""><div class="">Le 28 août 2022 à 10:21, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" class="">lorenzo.paulatto@cnrs.fr</a>> a écrit :</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">
<div class=""><p class="">Bonjour Pascal,</p><p class="">on which representation of which q-point does this happen?<br class="">
</p><p class="">The first rep of q-point 2 seems to converge perfectly fine on my
PC.<br class="">
</p><p class="">I'd try to reproduce, but I would rather avoid repeating all the
points.</p><p class="">cheers<br class="">
</p>
<div class="moz-cite-prefix">On 27/08/2022 17:57, pboulet wrote:<br class="">
</div>
<blockquote type="cite" cite="mid:1E45A54A-47B3-4660-8841-7BD6D23E4E21@univ-amu.fr" class="">
Dear all,
<div class=""><br class="">
</div>
<div class="">I am encountering the problem mentioned in the
subject of this post.</div>
<div class=""><br class="">
</div>
<div class="">Do you know to solve this problem?</div>
<div class=""><br class="">
</div>
<div class="">I am running ph.x on Mg2Si (not a big deal!) with NC
pseudopotentials from dojo website.</div>
<div class="">I have optimized the structure, then ran a SCF with
60 k-points.</div>
<div class=""><br class="">
</div>
<div class="">Here is the input for ph.x:</div>
<div class="">
<div class="">Mg2Si Phonon</div>
<div class="">&inputph</div>
<div class=""> verbosity = 'high',</div>
<div class=""> alpha_mix(1)= 0.1,</div>
<div class=""> tr2_ph = 1.0d-12,</div>
<div class=""> diagonalization = 'cg',</div>
<div class=""> prefix = 'Mg2Si',</div>
<div class=""> ldisp = .true.,</div>
<div class=""> epsil = .true.,</div>
<div class=""> lqdir = .true.,</div>
<div class=""> search_sym = .false.</div>
<div class=""> fildyn = 'Mg2Si.dyn.xml',</div>
<div class=""> fildvscf = 'dvscf'</div>
<div class=""> recover = .true.,</div>
<div class=""> start_q = 2, last_q = 8,</div>
<div class=""> nq1=4, nq2=4, nq3=4,</div>
<div class="">/</div>
</div>
<div class=""><br class="">
</div>
<div class="">and a sample of the output:</div>
<div class="">
<div class="">iter # 41 total cpu time : 5901.1 secs <a href="http://av.it/" class="" moz-do-not-send="true">av.it</a>.:
210.4</div>
<div class=""> thresh= 1.000E-02 alpha_mix = 0.100
|ddv_scf|^2 = 1.350+100</div>
<div class=""> kpoint 3 sternheimer_kernel: root not
converged, thresh < 3.699E+06</div>
<div class=""> kpoint 4 sternheimer_kernel: root not
converged, thresh < 2.570E+03</div>
<div class=""> kpoint 5 sternheimer_kernel: root not
converged, thresh < 1.322E+43</div>
<div class=""> kpoint 6 sternheimer_kernel: root not
converged, thresh < 4.836E+01</div>
<div class=""> kpoint 7 sternheimer_kernel: root not
converged, thresh < 2.110E-01</div>
<div class=""> kpoint 12 sternheimer_kernel: root not
converged, thresh < 2.237E+25</div>
<div class=""> kpoint 13 sternheimer_kernel: root not
converged, thresh < 1.420E+01</div>
<div class=""> kpoint 14 sternheimer_kernel: root not
converged, thresh < 1.199E+21</div>
<div class=""> kpoint 15 sternheimer_kernel: root not
converged, thresh < 6.741E+07</div>
<div class=""> kpoint 18 sternheimer_kernel: root not
converged, thresh < 8.917E+00</div>
</div>
<div class=""><br class="">
</div>
<div class="">Note that the calculation ran fine for the Gamma
point, so in the present run I ‘recovered’ for k-points 2 to 8. </div>
<div class=""><br class="">
</div>
<div class="">The input file for the SCF calculation is:</div>
<div class="">
<div class="">&CONTROL</div>
<div class=""> title = 'Mg2Si',</div>
<div class=""> calculation = 'scf',</div>
<div class=""> etot_conv_thr = 1d-9,</div>
<div class=""> tprnfor = .true.,</div>
<div class=""> tstress = .true.,</div>
<div class=""> restart_mode = 'restart',</div>
<div class=""> verbosity = 'high',</div>
<div class=""> prefix = 'Mg2Si',</div>
<div class=""> wf_collect = .true.,</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class=""> ibrav = 2,</div>
<div class=""> celldm(1) = 12.037d0,</div>
<div class=""> nat = 3,</div>
<div class=""> ntyp = 2,</div>
<div class=""> ecutwfc = 100.d0,</div>
<div class=""> ecutrho = 400.d0,</div>
<div class=""> occupations = 'fixed',</div>
<div class=""> nbnd = 20,</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class=""> conv_thr = 1d-12,</div>
<div class=""> mixing_beta = 0.2d0,</div>
<div class="">/</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Mg 24.3 Mg.upf</div>
<div class="">Si 28.1 Si.upf</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_POSITIONS crystal</div>
<div class="">Si 0.000000000 0.000000000 0.000000000</div>
<div class="">Mg 0.250000000 0.250000000 0.250000000</div>
<div class="">Mg 0.750000000 0.750000000 0.750000000</div>
<div class=""><br class="">
</div>
<div class="">K_POINTS automatic</div>
<div class="">8 8 8 1 1 1</div>
</div>
<div class=""><br class="">
</div>
<div class="">Thank you for your help and time.</div>
<div class="">Best regards,</div>
<div class="">Pascal</div>
<div class=""><br class="">
</div>
<div class="">.<br class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class=""><font class="" size="4" face="Brush Script MT">Pascal
Boulet</font></div>
<div class=""><span style="font-size: 21px; font-family:
"Lucida Handwriting";" class="">—</span></div>
<div class=""><em class="" style="color: rgb(34, 187, 234);
font-family: verdana; font-size: 11px; line-height:
22px;">Professor in computational materials chemistry -
DEPARTMENT OF CHEMISTRY</em></div>
<div class="">
<div class="" style="font-family: Tahoma, Verdana, Arial,
Helvetica, sans-serif; font-size: 15px; line-height:
22px;"><span class="" style="font-size: 11px;
font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family:
verdana;">- Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE</span></div>
<div class="" style="font-family: Tahoma, Verdana, Arial,
Helvetica, sans-serif; font-size: 15px; line-height:
22px;"><span class="" style="font-size: 11px;
font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax
: +33(0)4 13 55 18 50</span></div>
<div class=""><font class="" face="Verdana"><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font class="" color="#22bbea"><span style="line-height:
20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="moz-txt-link-freetext" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></span></font></div>
<div class=""><font class="" face="verdana" color="#22bbea"><br class="">
</font></div>
</div>
</div>
<br class="Apple-interchange-newline">
<br class="Apple-interchange-newline">
</div>
<br class="">
</div>
<br class="">
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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</blockquote>
<div class="moz-signature">-- <br class="">
<small class="">Dr. Lorenzo Paulatto<br class="">
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br class="">
phone: +33 (0)1 442 79822 / skype: paulatz<br class="">
<a href="http://www.impmc.upmc.fr/~paulatto/" class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br class="">
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
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_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class="">
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