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<p>Bonjour Pascal,</p>
<p>on which representation of which q-point does this happen?<br>
</p>
<p>The first rep of q-point 2 seems to converge perfectly fine on my
PC.<br>
</p>
<p>I'd try to reproduce, but I would rather avoid repeating all the
points.</p>
<p>cheers<br>
</p>
<div class="moz-cite-prefix">On 27/08/2022 17:57, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1E45A54A-47B3-4660-8841-7BD6D23E4E21@univ-amu.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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="">
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<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="">
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F-13013 Marseille - FRANCE</span></div>
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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
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