<div dir="ltr">Hi Will,<div><br></div><div>thanks for your reply.</div><div>I uploaded the files in the following link:</div><div><br></div><div><a href="https://www.dropbox.com/home/Anastase_Calc">https://www.dropbox.com/home/Anastase_Calc</a><br></div><div><br></div><div>Let me know if you further problems to download them.</div><div><br></div><div>Best regards,</div><div><br></div><div>Paolo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2018-07-05 21:29 GMT-04:00 Will DeBenedetti <span dir="ltr"><<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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Hi Paolo,
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<div>Your attachments were scrubbed. Can you upload them somewhere so I/we can take a look? I have worked extensively with bulk anatase and anatase slabs in QE.<br>
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<div>On Jul 5, 2018, at 9:21 PM, Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" target="_blank">paolo.costa85@gmail.com</a>> wrote:</div>
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<div><span style="font-size:12.8px">Dear all,</span><br>
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I am a beginner user of Quantum ESPRESSO. </div>
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I am trying to optimize the cell unit of anastase (vc-relax) TiO2 but I get always the same error "Finished with exit code 174 - forrtl: severe (174): SIGSEGV, segmentation fault occurred".</div>
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However, when I tried to optimize only the atoms position (relax) I don't get any errors and I have a regular termination. </div>
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I attached the input files, the output files and the script for running Quantum ESPRESSO.</div>
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Please, can somebody help me to find out the problem?</div>
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Thanks.</div>
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Paolo</div>
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<div dir="ltr">Paolo Costa, Ph.D.
<div>Postdoctoral Researcher</div>
<div>Department of Chemistry and Biomolecular Sciences</div>
<div>University of Ottawa</div>
<div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div>
<div>Room number: DRO 326 (D'Iorio Hall)</div>
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<div>Will DeBenedetti</div>
<div>Cornell University</div>
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<br>______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div>
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