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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>ops sorry <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:p.giannozzi@gmail.com">Paolo Giannozzi</a><br><b>Sent: </b>Thursday, December 17, 2020 8:45 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] Error in VCA with QE v6.6 (virtual_v2.x)</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal>It should have been fixed in 6.7, but it wasn't :-(</p></div><div><p class=MsoNormal><a href="https://gitlab.com/QEF/q-e/-/merge_requests/1243/diffs?commit_id=47953f0be5c98d0706e152694d1435579d86a7fd">https://gitlab.com/QEF/q-e/-/merge_requests/1243/diffs?commit_id=47953f0be5c98d0706e152694d1435579d86a7fd</a></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Paolo</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><div><p class=MsoNormal>On Thu, Dec 17, 2020 at 8:20 AM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'>Hi </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'>this should be a bug in version 6.6., fixed in 6.7 </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> <a href="https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz" target="_blank">https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz</a></span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'>regards </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'>Pietro </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><div style='border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0in 0in 0in;border-color:currentcolor currentcolor'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b>From: </b><a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">Soumyadeep</a><br><b>Sent: </b>Thursday, December 17, 2020 4:48 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Users</a><br><b>Subject: </b>[QE-users] Error in VCA with QE v6.6 (virtual_v2.x)</p></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Dear All,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> I am getting an error when performing VCA using virtual_v2.x for QE </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>v6.6 (~qe-6.6/upflib/virtual_v2.x). The error message is,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> Fortran runtime error: Attempting to allocate already allocated </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>variable 'upf_vca'</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> But VCA works successfully when using virtual_v2.x for QE v6.5 </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>(~qe-6.5/upftools/virtual_v2.x). Both the output files are attached for </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>your reference. Kindly suggest the solution.</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>with many thanks and best regards</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Soumyadeep</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>-------------------------------------------------------------------</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Soumyadeep Ghosh,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Senior Research Fellow,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Homi Bhabha National Institute (HBNI),</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Raja Ramanna Centre for Advanced Technology, Indore, India-452013</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Mob: (+91)9424664553</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>User Lab: 0731244-2580</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Email: <a href="mailto:soumyadeepghosh35@gmail.com" target="_blank">soumyadeepghosh35@gmail.com</a>, <a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>-------------------------------------------------------------------</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-5504729318102590463defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p></div></div><p class=MsoNormal>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote></div><p class=MsoNormal><br clear=all><br>-- </p></div><p class=MsoNormal style='margin-bottom:12.0pt'>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>