<html xmlns:v="urn:schemas-microsoft-com:vml" 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><!--
/* Font Definitions */
@font-face
{font-family:Helvetica;
panose-1:2 11 6 4 2 2 2 2 2 4;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal;
font-family:"Arial",sans-serif;
color:windowtext;
font-weight:normal;
font-style:normal;}
span.EmailStyle18
{mso-style-type:personal-compose;
font-family:"Arial",sans-serif;
color:windowtext;
font-weight:normal;
font-style:normal;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Hi Paolo,<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">There was an issue with parallelization over bands in pw2bgw. Attached is the corrected version of pw2bgw and the patch file showing the changes.<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" style="text-autospace:none"><span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif">Best regards</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:blue"><o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></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<o:p></o:p></span></b></p>
<p class="MsoNormal" style="text-autospace:none"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></b></p>
<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><o:p></o:p></b></span></p>
<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<o:p></o:p></span></p>
<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">georgy.samsonidze@us.bosch.com</a> | Tel. +1 669 454-4241<span style="color:black"><o:p></o:p></span></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> Monday, November 13, 2017 8:38 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <q-e-developers@qe-forge.org><br>
<b>Cc:</b> xiezhang@ucsb.edu; Samsonidze Georgy (CR/RTC2.2-NA) <Georgy.Samsonidze@us.bosch.com><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>
<div>
<div>
<p class="MsoNormal">Hi, two recent changes may affect the pw2bgw utility:<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">- indices of k+G vectors are no longer stored to file or recomputed, but stored in memory<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">- there is a new data file format (default since v.6.2)<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">When I made the first change, I changed pw2bgw as well, but cannot guarantee that it works properly.<o:p></o:p></p>
</div>
<div>
<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.
<br>
<br>
CC: to Georgy Samsonidze who is the original author of pw2bgw<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>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<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:<o:p></o:p></p>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<div>
<p class="MsoNormal">Dear Quantum Espresso developers,<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">thanks a lot for releasing Quantum Espresso 6.2. <o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<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.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine write_wfng (1):<br>
igwx ngk_g<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<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?<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Could you please give some hints with solving this issue? Thank you very much in advance.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Xie<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<div>
<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><o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><br>
_______________________________________________<br>
Q-e-developers mailing list<br>
<a href="mailto:Q-e-developers@qe-forge.org">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>
</blockquote>
</div>
<p class="MsoNormal"><br>
<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>
</div>
</body>
</html>