<div dir="ltr"><div>Try uniform k-point grids like "N N N 1 1 1" or "N N N 0 0 0". While your axis are anisotropic, the three primitive lattice vectors have the same length (look at their definition and at the reprinted values) so you should divide along the three directions by the same numbers. Doing otherwise guarantees all kind of problems.<br></div><div><br></div><div>Paolo<br></div></div><div dir="auto"></div><br><div class="gmail_quote"><div dir="ltr">Il gio 14 feb 2019 01:04 Pacome NGUIMEYA <<a href="mailto:pacome.nguimeya@gmail.com" target="_blank">pacome.nguimeya@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div class="gmail_default"><div class="gmail_default"><font face="monospace, monospace" color="#000000">Hi all,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">I have been trying to run the calculation of the Density of State (DOS) for TaAs using <b>QE-6.1</b> but It always crashes and returns the following error message:</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> task # 6</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> from tetra_init : error # 26</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> cannot remap grid on k-point list</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">There are several forums on this subject where many workaround have been proposed.</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">I went through all of them and I tried each of the proposed workaround that I found, but none of them could solve the problem. </font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Neither adding bands <b>(ndnd=144)</b> nor <b>the increase of the convergence threshold to 1.0e-11</b> worked (<a href="http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html" rel="noreferrer" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html</a>), not even the workaround propose by Prof Paolo Giannozzi here <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html</a></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">I even <b>changed the version of quantum espresso</b>; I used <b>QE 5.4</b>, <b>6.2</b> and <b>6.3</b> but I keep getting errors</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">with <b>QE-5.4</b> and <b>QE-6.2</b> I am getting the following error</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> task # 21</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> from tetrahedra : error # 26</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> cannot remap grid on k-point list</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> and this one with <b>QE-6.3</b></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> task # 0</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> from pw_readfile : error # 1</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> error opening xml data file</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">In the <b>particular case</b> of <b>QE-6.3</b> the <b>problem seems to be solved</b> but it looks like the program <b>can not find the xml file</b>; <b>it looks like it does not exist</b>.</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">I am using the CHPC(centre for high performance computing)'s cluster to run my calculations</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">I need your help to sort this out</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Is it possible to calculate the DOS with <b>occupations = 'smearing', smearing = 'M-P', degauss = 0.011</b> and with the <b>automatically chosen k-points 9 9 1</b> 1 1 1 instead of <b>occupations = 'tetrahedra'</b> with <b>k-points 9 9 1</b> 1 1 1.</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> I look forward to hearing from you,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> Below is my input file (also attached to this email)</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><br></font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">&CONTROL</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> calculation = 'nscf',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> prefix = 'TaAs',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> restart_mode = 'from_scratch',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> pseudo_dir = '/...,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> outdir = '/...,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> etot_conv_thr = 1.0e-5,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> <span style="white-space:pre-wrap"> </span> wf_collect = .true.,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> /</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">&SYSTEM</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ibrav = 7,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> A = 3.4348002616,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> B = 3.4348002616,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> C = 11.641,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> cosAB = 0,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> cosAC = 0,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> cosBC = 0,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> nat = 8,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ntyp = 2,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span>nbnd = 72,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ecutwfc = 70,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ecutrho = 400,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> <span style="white-space:pre-wrap"> </span> occupations = 'tetrahedra',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> /</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">&ELECTRONS</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> conv_thr = 1.0e-11,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"><span style="white-space:pre-wrap"> </span> mixing_mode = 'plain',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> mixing_beta = 0.7,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> diagonalization = 'cg',</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> /</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ATOMIC_SPECIES</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> As 74.9216 As.pbe-n-kjpaw_psl.0.2.UPF</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> ATOMIC_POSITIONS {crystal}</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Ta 0.256888939 -0.145590417 -0.031926398</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Ta 0.575434474 0.440904275 0.567465416</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Ta -0.284237537 0.808259399 0.316294705</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">Ta 0.027951774 0.396761377 0.919029854</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">As 0.041545914 -0.136018486 0.451188370</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">As 0.704536879 0.274274640 0.880297072</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">As 0.172406031 0.385662500 0.492672865</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000">As 0.505473527 -0.024253289 0.072978100</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> K_POINTS {automatic}</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> 9 9 1 1 1 1</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> Regards,</font></div><div class="gmail_default"><font face="monospace, monospace" color="#000000"> Pacome</font></div></div><div><div dir="ltr" class="gmail-m_3605400557492070970m_3162332484337729535gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="tahoma, sans-serif" color="#073763"><span><span><span><b><font color="#999999">_</font><font color="#666666">__</font></b><b style="font-size:12.8px"><font color="#666666">_____________<br></font></b></span></span></span></font><font style="font-size:12.8px" face="georgia, serif"><font color="#073763">Pacome NGUIMEYA</font></font><div style="font-size:12.8px"><font face="georgia, serif" color="#073763">Ph.D. Candidate</font></div><div style="font-size:12.8px"><font face="georgia, serif" color="#073763">Computational Condensed Matter Physics</font></div><div style="font-size:12.8px"><font face="georgia, serif" color="#073763">University of Cape Town (UCT), South Africa</font></div><div style="font-size:12.8px"><font face="georgia, serif"><span style="font-size:12.8px"></span></font></div><div style="font-size:12.8px"><b style="font-size:small"><i><span style="font-family:Cambria,serif;color:green" lang="EN-US">“Be Yourself; everyone else is already taken.”</span></i><i><span style="font-family:Cambria,serif;color:green" lang="EN-US"> </span></i></b></div><div style="font-size:12.8px"><b style="font-size:small"><i><span style="font-family:Cambria,serif;color:green" lang="EN-US">Oscar Wilde</span></i></b></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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