<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"><div class=WordSection1><p class=MsoNormal>Thank you very much, problem is solved after using this patched version.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Shoaib Muhammad (Ph.D)<span class=MsoHyperlink><o:p></o:p></span></p><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><p class=MsoNormal><o:p> </o:p></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, May 9, 2019 4:26 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] Problem in "all-electron valence charge density" mapsin QE6.4.1</p></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>Please try the following patch - Paolo</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>diff --git a/PP/src/punch_plot.f90 b/PP/src/punch_plot.f90<br>index 2800ec329..0cbe56855 100644<br>--- a/PP/src/punch_plot.f90<br>+++ b/PP/src/punch_plot.f90<br>@@ -241,8 +239,6 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, &<br> raux(:) = ( raux(:) + rho%of_r(:,nspin) )/2.0_dp<br> ELSE IF ( spin_component==2 ) THEN<br> raux(:) = ( raux(:) - rho%of_r(:,nspin) )/2.0_dp<br>- ELSE<br>- CALL errore('punch_plot','spin_component not allowed',3)<br> ENDIF<br> END IF<br> !</p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Wed, May 8, 2019 at 9:00 PM Shoaib Muhammad <<a href="mailto:mshoaibce@gmail.com">mshoaibce@gmail.com</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><br clear=all></p><div><p class=MsoNormal>Dear Users and Developers,</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I am trying to calculate "all-electron valence charge density" maps in QE6.4.1 but it fails. I have performed a spin-polarized SCF calculation and then I run PP.x to generate plot number 17 but PP.x calculation stops. Interestingly, the same input files (SCF + PP) work fine in QE6.3 and "all-electron valence charge density" maps are successfully generated. In QE6.4.1 "all-electron valence charge density" maps are generated in non spin-polarized case, but in case of spin-polarized scf calculation PP.x crashes with the following error: </p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><div><p class=MsoNormal> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p></div><div><p class=MsoNormal> task # 0</p></div><div><p class=MsoNormal> from punch_plot : error # 3</p></div><div><p class=MsoNormal> spin_component not allowed</p></div><div><p class=MsoNormal> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p></div></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I have attached sample SCF and PP input files and log files from QE6.3 and QE6.4.1 in the following dropbox foder:</p></div><div><p class=MsoNormal><a href="https://www.dropbox.com/sh/ysytw7l3hp4x1vq/AACZLpeuEUfJ1yBkDzKFQXxCa?dl=0" target="_blank">https://www.dropbox.com/sh/ysytw7l3hp4x1vq/AACZLpeuEUfJ1yBkDzKFQXxCa?dl=0</a> </p></div><div><p class=MsoNormal> </p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><span style='color:black'>Thanks,<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>Shoaib Muhammad (Ph.D) <o:p></o:p></span></p><div><p class=MsoNormal><span style='color:black'>Department of Energy Science<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>Sungkyunkwan University<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>South Korea.<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:black'><o:p> </o:p></span></p></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></p></blockquote></div><p class=MsoNormal><br clear=all><br>-- </p><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><o:p> </o:p></p></div></body></html>