<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="">Hello,<div class=""><br class=""></div><div class="">I am trying to calculate the BS of a structure with spin polarization and SOC included, but the job always ends up with a failure during the lapwso step.</div><div class=""><br class=""></div><div class="">I am not particularly comfortable with spin-polarized SOC…</div><div class=""><br class=""></div><div class="">The sequence I am running is the following (is it wrong?):</div><div class=""><div class="">x lapw1 -p -up -band</div><div class="">x lapw1 -p -dn -band</div><div class="">x lapwso -p -up</div><div class="">x lapw2 -p -up -c -so -band -qtl</div><div class="">x lapw2 -p -dn -c -so -band -qtl</div></div><div class=""><div class="">x irrep -p -up -so</div><div class="">x irrep -p -dn -so</div><div class="">x spaghetti -p -up -so</div><div class="">x spaghetti -p -dn -so</div></div><div class=""><br class=""></div><div class="">Some of the SO vectors seem to be created as the lsv command shows:</div><div class=""><div class="">-rw-r----- 1 bouletpa 29G Nov 12 11:23 Pb31TlTe32.vectorup_1</div><div class="">-rw-r----- 1 bouletpa 29G Nov 12 11:24 Pb31TlTe32.vectorup_2</div><div class="">-rw-r----- 1 bouletpa 29G Nov 12 11:41 Pb31TlTe32.vectorup_3</div><div class="">-rw-r----- 1 bouletpa 28G Nov 12 11:42 Pb31TlTe32.vectorup_4</div><div class="">-rw-r----- 1 bouletpa 29G Nov 12 12:00 Pb31TlTe32.vectordn_1</div><div class="">-rw-r----- 1 bouletpa 29G Nov 12 12:00 Pb31TlTe32.vectordn_2</div><div class="">-rw-r----- 1 bouletpa 29G Nov 12 12:18 Pb31TlTe32.vectordn_3</div><div class="">-rw-r----- 1 bouletpa 28G Nov 12 12:18 Pb31TlTe32.vectordn_4</div><div class=""><br class=""></div><div class="">-rw-r----- 1 bouletpa 7.0G Nov 12 13:25 Pb31TlTe32.vectorsodn_2</div><div class="">-rw-r----- 1 bouletpa 7.0G Nov 12 13:26 Pb31TlTe32.vectorsoup_2</div><div class="">-rw-r----- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsodn_4</div><div class="">-rw-r----- 1 bouletpa 1.7G Nov 12 13:44 Pb31TlTe32.vectorsoup_4</div><div class="">-rw-r----- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsodn_3</div><div class="">-rw-r----- 1 bouletpa 478M Nov 12 13:51 Pb31TlTe32.vectorsoup_3</div><div class="">-rw-r----- 1 bouletpa 30G Nov 12 17:02 Pb31TlTe32.vectorsodn_1</div><div class="">-rw-r----- 1 bouletpa 30G Nov 12 17:02 Pb31TlTe32.vectorsoup_1</div></div><div class=""><br class=""></div><div class="">After the lapw1 jobs are finished, the lapwso one is launched:</div><div class="">+ x lapwso -p -up</div><div class=""><br class=""></div><div class="">which ends up with a segmentation fault:</div><div class=""><div class="">forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div class="">Image PC Routine Line Source</div><div class="">lapwso_mpi 000000000047365A Unknown Unknown Unknown</div><div class="">libpthread-2.17.s 00002AB523B96630 Unknown Unknown Unknown</div><div class="">libmkl_avx2.so 00002AB54A280AE7 mkl_blas_avx2_xdc Unknown Unknown</div><div class="">libmkl_avx2.so 00002AB54A2D7584 mkl_blas_avx2_xzc Unknown Unknown</div><div class="">libmkl_core.so 00002AB528505509 mkl_blas_xzcopy Unknown Unknown</div><div class="">libmkl_intel_thre 00002AB525FA5ECC mkl_blas_zcopy Unknown Unknown</div><div class="">libmkl_intel_lp64 00002AB52539BBCA zcopy Unknown Unknown</div><div class="">libmkl_scalapack_ 00002AB524ADE494 pzhbrdb_ Unknown Unknown</div><div class="">libmkl_scalapack_ 00002AB5249EE37C pzherdb_ Unknown Unknown</div><div class="">libmkl_scalapack_ 00002AB524AB5E46 pzheevr_ Unknown Unknown</div><div class="">lapwso_mpi 0000000000424E30 hmsec_ 783 hmsec.F</div><div class="">lapwso_mpi 0000000000432B87 MAIN__ 606 lapwso.F</div><div class="">lapwso_mpi 00000000004079E2 Unknown Unknown Unknown</div><div class="">libc-2.17.so 00002AB52D853555 __libc_start_main Unknown Unknown</div><div class="">lapwso_mpi 00000000004078E9 Unknown Unknown Unknown</div></div><div class=""><br class=""></div><div class="">As I can see, 165 k-points and eigenvalues are reported in Pb31TlTe32.outputso out of 502 (in Pb31TlTe32.klist_band).</div><div class=""><br class=""></div><div class="">Does anyone know what is going wrong?</div><div class=""><br class=""></div><div class="">Thank you for your help and time,</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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