<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link="#0563C1" vlink="#954F72" style='word-wrap:break-word;text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear QE-Users,<br><br>I am trying to do cpmd for Fe2O3 system with cp.x of QE7.0. <br><br>The first step is to do electronic minimization and it converges well. After that, I tried to do ionic minimization with “restart_mode = 'restart' ”, but the following error occurs before the calculation:<br><br></span><span lang=EN-US style='font-size:7.5pt;color:#0070C0'> HUBBARD L FOR TYPE Fe1 IS 2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:7.5pt;color:#0070C0'> HUBBARD L FOR TYPE Fe2 IS 2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:7.5pt;color:#0070C0'> MAXIMUM HUBBARD L IS 2<o:p></o:p></span></p><p class=MsoNormal><b><span lang=EN-US style='font-size:7.5pt;color:#0070C0'>forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></b></p><p class=MsoNormal><span lang=EN-US style='font-size:7.5pt;color:#0070C0'>Image PC Routine Line Source <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:7.5pt;color:#0070C0'>cp.x 0000000000AF0153 Unknown Unknown Unknown<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:7.5pt;color:#0070C0'>libpthread-2.31.s 000014DD0F4808C0 Unknown Unknown Unknown<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><br>I have also tried to restart to do electronic minimization or any other calculation, but the same error comes if I reading from “restart”.<br><br>I check the forum email list, and found the following suggestion:<br></span><span lang=EN-US style='font-size:9.0pt;color:#C55A11;mso-style-textfill-fill-color:#C55A11;mso-style-textfill-fill-alpha:100.0%'>Oops ... you need to change Modules/qexsd_init.f90 as done here:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:9.0pt;color:#C55A11;mso-style-textfill-fill-color:#C55A11;mso-style-textfill-fill-alpha:100.0%'><a href="https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a996738e6490693a41ed4b6d0a26746"><span style='color:#C55A11;mso-style-textfill-fill-color:#C55A11;mso-style-textfill-fill-alpha:100.0%'>https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a996738e6490693a41ed4b6d0a26746</span></a><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><br>But I don’t how to fix it, do I need to re-compile QE? <br><br>Could anyone help to let me know how to fix this problem.<br><br>My job scripts can be found by OneDrive link:<br><a href="https://1drv.ms/u/s!AiS8IhILH_lpitQ4XbjEq0xb4_ILgg?e=j42Slp">https://1drv.ms/u/s!AiS8IhILH_lpitQ4XbjEq0xb4_ILgg?e=j42Slp</a><br><br><br>Any suggestions will be much appreciated.<br><br>All the best,<br>Kejiang<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>-------------------------------------------------<br></span><span lang=EN-US style='font-size:9.0pt'>Dr. Kejiang Li<br>School of Metallurgical and Ecological Engineering,<br>University of Science and Technology Beijing<br>Xueyuan Rd., Haidian District, Beijing 100083, P. R. China</span><span lang=EN-US style='font-size:7.5pt'><br><a href="https://kejiangli.com/" target="_blank">https://kejiangli.com/</a></span><span lang=EN-US style='font-size:9.0pt'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>