<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 performing SCF calculations on rather big compounds and for two of them, containing 27 and 52 inequivalent atoms, I have the following error message in the lapw1.error files:</div><div class="">'INILPW' - Invalid k-point file on unit 0</div><div class=""><br class=""></div><div class="">I am using Wien2k 18.1.</div><div class=""><br class=""></div><div class="">I have set few k-points for these calculations: 25 (div: 10 10 1) and 10 (div: 8 8 1), respectively. The cells are tetragonal, with very large c compared with a and b (ratios of about 6 and 20).</div><div class=""><br class=""></div><div class="">I have set HDLOs, as suggested during the init_lapw process. Here are my settings in case.in1c (last line):</div><div class=""><div class=""> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div class=""> 0 0.30 0.0000 CONT 1</div><div class=""> 0 -6.12 0.0001 STOP 1</div><div class=""> 1 0.30 0.0000 CONT 1</div><div class=""> 1 -3.79 0.0001 STOP 1</div><div class=""> 2 0.30 0.0005 CONT 1</div><div class=""> 2 -1.20 0.0005 STOP 2</div></div><div class=""><br class=""></div><div class="">I have also set a broadening of the electrons, as the compounds should be semi-metals: TEMPS 0.010, in case.in2c.</div><div class=""><br class=""></div><div class="">Note that, I have set these features for other, similar compounds, and got no problem, so I guess these are not the issue.</div><div class=""><br class=""></div><div class="">Of course, the jobs are running in parallel (MPI): 6 and 8 nodes for the smallest and biggest compound, respectively. Each node is composed of 24 CPUs.</div><div class=""><br class=""></div><div class="">The k-points are distributed this way:</div><div class="">- smallest compound: 5 k-pts on 1 node and 4 k-pts on 5 nodes</div><div class="">- biggest compound: 2k-pts on 2 nodes and 1 k-pts on 6 nodes</div><div class="">So clearly, there are CPUS with 0 k-pts. </div><div class=""><br class=""></div><div class="">Here is a piece of one of the log files I get from the queuing (SLURM) system:</div><div class=""><div class="">LAPW0 END</div><div class="">[1] Done srun -K1 /scratch/cnt0022/pmc6881/paboulet/wien2k/.18.1/lapw0_mpi lapw0.def >> .time00</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_1 »: No file or directory of this type</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_2 »: No file or directory of this type</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_3 »: No file or directory of this type</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_4 »: No file or directory of this type</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_5 »: No file or directory of this type</div><div class="">mv: impossible to evaluate « Mn7Si12.vector_6 »:No file or directory of this type</div></div><div class=""><br class=""></div><div class="">These files exist, but there are, as expected, empty.</div><div class=""><br class=""></div><div class="">What could be the problem?</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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text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><span class="" style="font-size: 16pt; font-family: Mistral;">Pascal Boulet</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="Lucida Handwriting" class=""><span class="" style="font-size: 21px;">—</span></font></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; 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="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; 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="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="verdana" class=""><span class="" style="font-size: 12px; line-height: 22px;">Email : </span></font><font color="#22bbea" face="verdana" class=""><span style="font-size: 12px; line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></div><div class="" style="font-size: 14px;"><br class=""></div></div></div></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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