<div dir="ltr"><div>Thank you. I have tried your patches (there have been other changes meanwhile) and things seem to work. I'll commit them ASAP. Could you please provide a simple example for pw2bgw.x? it may avoid breaking it next time.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jan 16, 2018 at 5:21 PM, Samsonidze Georgy (CR/RTC2.2-NA) <span dir="ltr"><<a href="mailto:Georgy.Samsonidze@us.bosch.com" target="_blank">Georgy.Samsonidze@us.bosch.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Hi Paolo,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">There was an issue with parallelization over bands in pw2bgw. Attached is the corrected version of pw2bgw and the patch file showing the changes.<u></u><u></u></span></p><span class="">
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Arial",sans-serif" lang="DE">Best regards</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:blue"><u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"><u></u> <u></u></span></b></p>
<p class="MsoNormal" style="text-autospace:none"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Dr. Georgy Samsonidze<u></u><u></u></span></b></p>
<p class="MsoNormal" style="text-autospace:none"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"><u></u> <u></u></span></b></p>
</span><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Research Engineer | Energy Storage and Conversion | Research and Technology Center<b><u></u><u></u></b></span></p><span class="">
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Robert Bosch LLC |
</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif">One Kendall Square, Suite 7-101 | Cambridge, MA 02139 | USA<u></u><u></u></span></p>
</span><p class="MsoNormal" style="text-autospace:none"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><a href="mailto:georgy.samsonidze@us.bosch.com" target="_blank">georgy.samsonidze@us.bosch.com</a> | Tel. <a href="tel:(669)%20454-4241" value="+16694544241" target="_blank">+1 669 454-4241</a><span style="color:black"><u></u><u></u></span></span></p><span class="">
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Paolo Giannozzi [mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>]
<br>
<b>Sent:</b> Monday, November 13, 2017 8:38 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <<a href="mailto:q-e-developers@qe-forge.org" target="_blank">q-e-developers@qe-forge.org</a>><br>
<b>Cc:</b> <a href="mailto:xiezhang@ucsb.edu" target="_blank">xiezhang@ucsb.edu</a>; Samsonidze Georgy (CR/RTC2.2-NA) <<a href="mailto:Georgy.Samsonidze@us.bosch.com" target="_blank">Georgy.Samsonidze@us.bosch.<wbr>com</a>><br>
<b>Subject:</b> Re: [Q-e-developers] Issue with pw2bgw.x in Quantum Espresso 6.2<u></u><u></u></span></p>
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<p class="MsoNormal">Hi, two recent changes may affect the pw2bgw utility:<u></u><u></u></p>
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<p class="MsoNormal">- indices of k+G vectors are no longer stored to file or recomputed, but stored in memory<u></u><u></u></p>
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<p class="MsoNormal">- there is a new data file format (default since v.6.2)<u></u><u></u></p>
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<p class="MsoNormal">When I made the first change, I changed pw2bgw as well, but cannot guarantee that it works properly.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">The conversion to the new data file format has never been done, I think, but you can still produce data in the old format compiling QE with -D__OLDXML.
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CC: to Georgy Samsonidze who is the original author of pw2bgw<u></u><u></u></p>
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<p class="MsoNormal">Paolo<u></u><u></u></p>
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<p class="MsoNormal">On Sun, Nov 12, 2017 at 4:16 AM, Xie Zhang <<a href="mailto:xiezhang@ucsb.edu" target="_blank">xiezhang@ucsb.edu</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal">Dear Quantum Espresso developers,<u></u><u></u></p>
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<p class="MsoNormal">thanks a lot for releasing Quantum Espresso 6.2. <u></u><u></u></p>
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<p class="MsoNormal">I was using it for some meta-GGA (tb09 functional) calculations. The self-consistent and non-self-consistent parts worked out very nicely. However, when I used pw2bgw.x to print out the G-space wavefunctions for all k-points that I calculated
in the non-self-consistent run, it crashed with the following error.<u></u><u></u></p>
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<p class="MsoNormal"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
Error in routine write_wfng (1):<br>
igwx ngk_g<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
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<p class="MsoNormal">This error remains for normal PBE and LDA calculations. I noticed that the output data structure in the 6.2 version is a bit different from the previous ones. Is it because the corresponding reading routine in pw2bgw.x has not yet be updated
yet?<u></u><u></u></p>
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<p class="MsoNormal">Could you please give some hints with solving this issue? Thank you very much in advance.<u></u><u></u></p>
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<p class="MsoNormal">Best regards,<u></u><u></u></p>
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<p class="MsoNormal">Xie<u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Helvetica",sans-serif;color:black">---<br>
Xie Zhang<br>
<br>
Postdoctoral researcher<br>
Computational Materials Group<br>
Materials Department<br>
University of California<br>
Santa Barbara, CA 93106-5050<br>
USA<br>
Email: <a href="mailto:x.zhang@engineering.ucsb.edu" target="_blank">x.zhang@engineering.ucsb.edu</a><u></u><u></u></span></p>
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______________________________<wbr>_________________<br>
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-- <u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. <a href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g">Udine, via delle Scienze 208, 33100 Udine, Italy</a><br>
Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><u></u><u></u></p>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>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<br><br></div></div></div></div></div>
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