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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Please find attached an example for pw2bgw.x. It’s the first step of silicon example from BerkeleyGW. It produces several binary files (which can only be tested in BerkeleyGW)
and 2 ascii files (*.dat files included with the example). It uses qe-6.2.1/pseudo/Si.bhs pseudopotential.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Best regards<br>
<br>
<b>Georgy Samsonidze<br>
CR/RTC2.2-NA<br>
</b><br>
Tel. +1 669 454-4241</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
<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:p.giannozzi@gmail.com]
<br>
<b>Sent:</b> Tuesday, January 16, 2018 12:33 PM<br>
<b>To:</b> Samsonidze Georgy (CR/RTC2.2-NA) <Georgy.Samsonidze@us.bosch.com><br>
<b>Cc:</b> General discussion list for Quantum ESPRESSO developers <q-e-developers@qe-forge.org>; xiezhang@ucsb.edu<br>
<b>Subject:</b> Re: [Q-e-developers] Issue with pw2bgw.x in Quantum Espresso 6.2<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal">Paolo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Tue, Jan 16, 2018 at 5:21 PM, Samsonidze Georgy (CR/RTC2.2-NA) <<a href="mailto:Georgy.Samsonidze@us.bosch.com" target="_blank">Georgy.Samsonidze@us.bosch.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Hi Paolo,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
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<span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif">Best regards</span><o:p></o:p></p>
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<b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"> </span></b><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-autospace:none">
<b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Dr. Georgy Samsonidze</span></b><o:p></o:p></p>
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<b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"> </span></b><o:p></o:p></p>
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<span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black">Research Engineer | Energy Storage and Conversion | Research and Technology Center</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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</span><o:p></o:p></p>
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<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" target="_blank">+1 669 454-4241</a></span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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.com</a>><br>
<b>Subject:</b> Re: [Q-e-developers] Issue with pw2bgw.x in Quantum Espresso 6.2</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Hi, two recent changes may affect the pw2bgw utility:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">- indices of k+G vectors are no longer stored to file or recomputed, but stored in memory<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">- there is a new data file format (default since v.6.2)<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">When I made the first change, I changed pw2bgw as well, but cannot guarantee that it works properly.<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;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.
<br>
<br>
CC: to Georgy Samsonidze who is the original author of pw2bgw<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Paolo<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">On Sun, Nov 12, 2017 at 4:16 AM, Xie Zhang <<a href="mailto:xiezhang@ucsb.edu" target="_blank">xiezhang@ucsb.edu</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear Quantum Espresso developers,<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">thanks a lot for releasing Quantum Espresso 6.2. <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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.<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine write_wfng (1):<br>
igwx ngk_g<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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?<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Could you please give some hints with solving this issue? Thank you very much in advance.<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best regards,<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Xie<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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></span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt"><br>
_______________________________________________<br>
Q-e-developers mailing list<br>
<a href="mailto:Q-e-developers@qe-forge.org" target="_blank">Q-e-developers@qe-forge.org</a><br>
<a href="http://qe-forge.org/mailman/listinfo/q-e-developers" target="_blank">http://qe-forge.org/mailman/listinfo/q-e-developers</a><o:p></o:p></p>
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<br clear="all">
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-- <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;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" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" target="_blank">
+39-0432-558222</a><o:p></o:p></p>
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-- <o:p></o:p></p>
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<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>
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