<p>
<br>
Hi Paolo,
</p>
<p>
It finally gets done! THANK YOU! Thank you for your good patience.
</p>
<p>
all best
</p>
<p>
Kan<br>
</p>
<blockquote class="ReferenceQuote" style="padding-left:5px;margin-right:0px;margin-left:5px;border-left-color:#B6B6B6;border-left-width:2px;border-left-style:solid;" name="replyContent">
-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Paolo Giannozzi" <p.giannozzi@gmail.com></span><br>
<b>发送时间:</b><span id="rc_senttime">2020-04-29 16:32:52 (星期三)</span><br>
<b>收件人:</b> zhangkan3@mail.sysu.edu.cn<br>
<b>抄送:</b> <br>
<b>主题:</b> Re: Re: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation<br>
<br>
<div dir="ltr">
"make pp"<br>
</div>
<br>
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<div class="gmail_attr" dir="ltr">
On Wed, Apr 29, 2020 at 10:31 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn">zhangkan3@mail.sysu.edu.cn</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:#CCCCCC;border-left-width:1px;border-left-style:solid;">
<p>
Hello Paolo,
</p>
<p>
Does it mean I should do it from ./configure? I have tried 'make install' to regenerate the pw2bgw.x in bin directory. It still does not work.
</p>
<p>
<br>
</p>
<blockquote style="padding-left:5px;margin-right:0px;margin-left:5px;border-left-color:#B6B6B6;border-left-width:2px;border-left-style:solid;" name="replyContent">
-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_5906041835144881034rc_from">"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span><br>
<b>发送时间:</b><span id="gmail-m_5906041835144881034rc_senttime">2020-04-29 16:24:16 (星期三)</span><br>
<b>收件人:</b> <a href="mailto:zhangkan3@mail.sysu.edu.cn" target="_blank">zhangkan3@mail.sysu.edu.cn</a><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation<br>
<br>
<div dir="ltr">
You need to recompile - PG<br>
</div>
<br>
<div class="gmail_quote">
<div class="gmail_attr" dir="ltr">
On Wed, Apr 29, 2020 at 10:22 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn" target="_blank">zhangkan3@mail.sysu.edu.cn</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:#CCCCCC;border-left-width:1px;border-left-style:solid;">
<p>
Hello Paolo,
</p>
<p>
I still have the problem after I did the revision as below:
</p>
<p>
<img alt="" src="cid:2ce72172$1$171c51a6dc2$Coremail$zhangkan3$mail.sysu.edu.cn">
</p>
<p>
Or if I need to recompile the QE after revising the pw2bgw.f90 file?<br>
Kan
</p>
<blockquote style="padding-left:5px;margin-right:0px;margin-left:5px;border-left-color:#B6B6B6;border-left-width:2px;border-left-style:solid;" name="replyContent">
-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_5906041835144881034gmail-m_5879542898750509978rc_from">"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span><br>
<b>发送时间:</b><span id="gmail-m_5906041835144881034gmail-m_5879542898750509978rc_senttime">2020-04-29 14:33:23 (星期三)</span><br>
<b>收件人:</b> "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation<br>
<br>
<div dir="ltr">
<div>
You just need to edit a single line:
</div>
<div>
<br>
</div>
<div>
$ diff espresso/qe-6.5/PP/src/pw2bgw.f90 ~/q-e-dev/PP/src
</div>
1353c1353<br>
< IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'r_and_g', 'updw_rhoz')<br>
---<br>
<div>
> IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'only_g', '->updw')
</div>
<div>
<br>
</div>
<div>
Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div class="gmail_attr" dir="ltr">
On Wed, Apr 29, 2020 at 8:19 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn" target="_blank">zhangkan3@mail.sysu.edu.cn</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:#CCCCCC;border-left-width:1px;border-left-style:solid;">
<p>
I have compiled the QE6.5 this morning which should be the latest version in the GitLab. Whereas still the same error report has occurred. Please see the files in the attachment.
</p>
<p>
all best
</p>
<p>
Kan Zhang
</p>
<blockquote style="padding-left:5px;margin-right:0px;margin-left:5px;border-left-color:#B6B6B6;border-left-width:2px;border-left-style:solid;">
-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_5906041835144881034gmail-m_5879542898750509978gmail-m_-6701781265996008239rc_from"><a href="mailto:zhangkan3@mail.sysu.edu.cn" target="_blank">zhangkan3@mail.sysu.edu.cn</a></span><br>
<b>发送时间:</b><span id="gmail-m_5906041835144881034gmail-m_5879542898750509978gmail-m_-6701781265996008239rc_senttime">2020-04-29 09:48:41 (星期三)</span><br>
<b>收件人:</b> <a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a><br>
<b>抄送:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>主题:</b> Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation<br>
<br>
<p>
Hello, thank you, first.
</p>
<p>
Does this error has been fixed in version 6.5? I read the release log, but do not notice the referring to this error. Or, a fixed version of <a style="text-align:left;color:#2E2E2E;text-transform:none;text-indent:0px;letter-spacing:normal;font-size:13.93px;font-style:normal;font-variant:normal;font-weight:400;text-decoration:none;word-spacing:0px;white-space:normal;box-sizing:border-box;background-color:transparent;" href="https://gitlab.com/QEF/q-e/-/blob/4132a64778b91c4b090d0213938e00d7b2b64b10/PP/src/pw2bgw.f90" target="_blank"><strong style="font-weight:bold;box-sizing:border-box;">pw2bgw.f90</strong></a> is only replacing the original one is OK? If it is possible, I want this way, cause the compile time is too long.
</p>
<p>
All best,
</p>
<p>
-----------------------------------
</p>
<p>
Hello, this bug should have been fixed a few months ago:<br>
<a href="https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html" target="_blank"><u><span style="color:#0066CC;">https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html</span></u></a><br>
Please try your job with the develop version of qe available on gitlab.<br>
Best regards
</p>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
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