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Libxc is a library which is called by QE.<br>
you don't need to touch the f90 files.<br>
just install Libxc, then build QE using the library.<br>
<br>
<div class="moz-cite-prefix">On 04/03/2015 08:10 AM, plgong wrote:<br>
</div>
<blockquote
cite="mid:e1b3b3.1883a.14c7c9d7370.Coremail.plgong@theory.issp.ac.cn"
type="cite">
<pre wrap="">Dear Eirc,
Thanks for your quick reply. I found the link you provided, but I do not find that libxc would surport
QE. However, I see libxc.f90 in QE5.1.2/Modules/libxc.f90. Do you know how to link the libxc to QE?
Please help me at a time most convenient to you.
Best wishes
P. L. Gong
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
</pre>
<blockquote type="cite">
<pre wrap="">-----原始邮件-----
发件人:"Éric Germaneau" <a class="moz-txt-link-rfc2396E" href="mailto:germaneau@sjtu.edu.cn"><germaneau@sjtu.edu.cn></a>
发送时间:2015年4月3日 星期五
收件人:"PWSCF Forum" <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
抄送:
主题:Re: [Pw_forum] libxc with QE
Gong,
As the message clearly says you need Libxc to be installed.
If you had googled it you would have found the following link:
</pre>
<blockquote type="cite">
<pre wrap=""><a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/octopus/wiki/index.php/Libxc">http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</a>
Éric.
</pre>
</blockquote>
<pre wrap="">
On 04/02/2015 07:32 PM, plgong wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear professor,
Recenetly, I found that tb09 (meta-GGA) can ue used in the version of QE 5.1.2, but when I run an
example, it reported that,
" Error in routine tb09 (1):
need libxc
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine tb09 (1):
need libxc
"
I have used "input_dft='tb09' in my inputfile.
I have no idea about libxc, Do I need to install it? How can I do?
pPlease help me at a time most convenient to you.
Best wishes
P. L. Gong
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
--
====================================================
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: <a class="moz-txt-link-abbreviated" href="mailto:plgong@theory.issp.ac.cn">plgong@theory.issp.ac.cn</a>
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<pre wrap="">
--
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
<a class="moz-txt-link-abbreviated" href="mailto:M:germaneau@sjtu.edu.cnP:+86-136-4161-6480">M:germaneau@sjtu.edu.cnP:+86-136-4161-6480</a> W:<a class="moz-txt-link-freetext" href="http://hpc.sjtu.edu.cn">http://hpc.sjtu.edu.cn</a>
</pre>
</blockquote>
<pre wrap="">
--
====================================================
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: <a class="moz-txt-link-abbreviated" href="mailto:plgong@theory.issp.ac.cn">plgong@theory.issp.ac.cn</a>
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<div class="moz-signature">-- <br>
<font color="#333399">
Éric Germaneau (艾海克), Specialist<br>
Center for High Performance Computing<br>
Shanghai Jiao Tong University<br>
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
China<br>
<a class="moz-txt-link-abbreviated" href="mailto:M:germaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a> P:+86-136-4161-6480
W:<a class="moz-txt-link-freetext" href="http://hpc.sjtu.edu.cn">http://hpc.sjtu.edu.cn</a>
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