<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="">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="">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); 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 face="Brush Script MT" size="4" class="">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 face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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