<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 facing a strange problem with ph.x. I am running QE 6.6.0.</div><div class=""><br class=""></div><div class="">I have a hexagonal structure with 9 atoms. Now:</div><div class="">- When I calculate phonons at any q-points but Gamma, the job runs fine.</div><div class="">- When I calculate phonons at Gamma without epsil (=.true.), the job runs fine.</div><div class="">- When I calculate phonons at Gamma with epsil=.true., I encounter a segmentation fault.</div><div class=""><br class=""></div><div class="">I have run the test for AlAs, the calculation has run fine.</div><div class=""><br class=""></div><div class="">I have read in a post that it could be due to the size of the problem, but I doubt this is the case here.</div><div class=""><br class=""></div><div class="">Does anyone have ever encountered such a behavior?</div><div class=""><br class=""></div><div class="">Here are some technical details:</div><div class="">QE is compiled with intel/20.0.0, mkl/20.0.0, openMPI/4.0, elpa/2018.11.001, fox/4.1.2, hdf5/1.12.0</div><div class=""><br class=""></div><div class="">I am running the calculations with USPP and PBE, Ecut=50Ry, and EcutRho=500Ry.</div><div class="">I have run a very tight optimization: Econv=1e-9, forc_conv=1e-6, conv_thr=1e-12, press_conv_thr=0.01</div><div class=""><br class=""></div><div class="">The job stops just after the printing of the dielectric matrix in the output file:</div><div class="">>>></div><div class=""><div class="">iter # 15 total cpu time : 1379.5 secs <a href="http://av.it" class="">av.it</a>.: 20.2</div><div class=""> thresh= 1.085E-08 alpha_mix = 0.200 |ddv_scf|^2 = 6.133E-15</div><div class=""><br class=""></div><div class=""> End of electric fields calculation</div></div><div class=""><br class=""></div><div class=""><div class="">End of electric fields calculation</div><div class=""><br class=""></div><div class=""> Dielectric constant in cartesian axis</div><div class=""><br class=""></div><div class=""> ( 99.611956135 0.000000001 0.000000000 )</div><div class=""> ( 0.000000001 99.611956151 0.000000000 )</div><div class=""> ( -0.000000000 -0.000000000 46.907611459 )</div></div><div class=""><<<</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">The xx/yy values seem very high to me… They should be around 55. I do not know the reason. The zz value looks ok. Any idea?</div><div class=""><br class=""></div><div class="">Here is a small sample of the log file with the error:</div><div class=""><div class="">Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))</div><div class="">==== backtrace (tid: 46520) ====</div><div class=""> 0 0x0000000000053755 ucs_debug_print_backtrace() /tmp/ucx/1.9.0/system-system/ucx-1.9.0/src/ucs/debug/debug.c:656</div><div class=""> 1 0x000000000012b231 rml::internal::LocalLOCImpl<8, 32>::get() /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_kerne</div><div class="">l2.6.32_release/../../src/tbbmalloc/frontend.cpp:2229</div><div class=""> 2 0x000000000012b231 rml::internal::MemoryPool::getFromLLOCache() /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_ke</div><div class="">rnel2.6.32_release/../../src/tbbmalloc/frontend.cpp:2271</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Thank you for your help and time,</div><div class=""><br class=""></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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