<html 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=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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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'>Hi <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><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>this should be a bug in version 6.6., fixed in 6.7 <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><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">https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz</a><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><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>regards <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <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:soumyadeep@rrcat.gov.in">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">Users</a><br><b>Subject: </b>[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><p class=MsoNormal>Dear All,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> I am getting an error when performing VCA using virtual_v2.x for QE </p><p class=MsoNormal>v6.6 (~qe-6.6/upflib/virtual_v2.x). The error message is,</p><p class=MsoNormal> Fortran runtime error: Attempting to allocate already allocated </p><p class=MsoNormal>variable 'upf_vca'</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> But VCA works successfully when using virtual_v2.x for QE v6.5 </p><p class=MsoNormal>(~qe-6.5/upftools/virtual_v2.x). Both the output files are attached for </p><p class=MsoNormal>your reference. Kindly suggest the solution.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>with many thanks and best regards</p><p class=MsoNormal>Soumyadeep</p><p class=MsoNormal>-------------------------------------------------------------------</p><p class=MsoNormal>Soumyadeep Ghosh,</p><p class=MsoNormal>Senior Research Fellow,</p><p class=MsoNormal>Homi Bhabha National Institute (HBNI),</p><p class=MsoNormal>Raja Ramanna Centre for Advanced Technology, Indore, India-452013</p><p class=MsoNormal>Mob: (+91)9424664553</p><p class=MsoNormal>User Lab: 0731244-2580</p><p class=MsoNormal>Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in</p><p class=MsoNormal>-------------------------------------------------------------------</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>