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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear Paolo,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I generated this pseudopotential using the input files in “pslibrary.1.0” available at <a href="https://dalcorso.github.io/pslibrary/">https://dalcorso.github.io/pslibrary/</a><o:p></o:p></p><p class=MsoNormal>I have uploaded this pseudopotential in the “dropbox” folder along with the input and output files at:<o:p></o:p></p><p class=MsoNormal> <a href="https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0" target="_blank">https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0</a><o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal>Shoaib <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><b>From:</b> Paolo Giannozzi <p.giannozzi@gmail.com> <br><b>Sent:</b> Friday, April 26, 2019 5:55 PM<br><b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br><b>Cc:</b> Shoaib Muhammad <mshoaibce@gmail.com><br><b>Subject:</b> Re: [QE-users] Problem in using meta-GGA function in QE6.4.1<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>Where does your pseudopotential file come from?<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Paolo<o:p></o:p></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Sat, Apr 20, 2019 at 5:32 AM Shoaib Muhammad <<a href="mailto:mshoaibce@gmail.com">mshoaibce@gmail.com</a>> wrote:<o:p></o:p></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><div><div><p class=MsoNormal>Dear User and Developers,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I am unable to converge my SCF calculations in Quantum Espresso 6.4.1 using meta-GGA SCAN function. However, the same input file successfully converges in Quantum Espresso 6.3. In Quantum Espresso 6.4.1, by using meta-GGA SCAN function, SCF calculation give the following error:<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>c_bands: 1 eigenvalues not converged<o:p></o:p></p></div><div><div><p class=MsoNormal>c_bands: 3 eigenvalues not converged<o:p></o:p></p></div><div><p class=MsoNormal>c_bands: 2 eigenvalues not converged<o:p></o:p></p></div><div><p class=MsoNormal>c_bands: 4 eigenvalues not converged<o:p></o:p></p></div></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I am using Quantum Espresso 6.3 and Quantum Espresso 6.4.1 on the same machine compiled using similar make.inc file. My computer has AMD Ryzen processor and I am not using Intel compiler and libraries. I have attached a sample input file and output files from Quantum Espresso 6.3 and Quantum Espresso 6.4.1<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><a href="https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0" target="_blank">https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0</a><br clear=all><o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><p class=MsoNormal>Thanks,<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Shoaib Muhammad (Ph.D) <o:p></o:p></p><div><p class=MsoNormal>Department of Energy Science<o:p></o:p></p><p class=MsoNormal>Sungkyunkwan University<o:p></o:p></p><p class=MsoNormal>South Korea.<o:p></o:p></p></div></div></div></div></div></div><p class=MsoNormal>_______________________________________________<br>Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</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><o:p></o:p></p></blockquote></div><p class=MsoNormal><br clear=all><br>-- <o:p></o:p></p><div><div><div><div><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<o:p></o:p></p></div></div></div></div></div></div></body></html>