Libxc is a library which is called by QE.
you don't need to touch the f90 files.
just install Libxc, then build QE using the library.
On 04/03/2015 08:10 AM, plgong wrote:
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
-----原始邮件-----
发件人:"Éric Germaneau" <[email protected]>
发送时间:2015年4月3日 星期五
收件人:"PWSCF Forum" <[email protected]>
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:
http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
Éric.
On 04/02/2015 07:32 PM, plgong wrote:
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: [email protected]
========================================================================
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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
M:[email protected]:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
--
====================================================
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: [email protected]
========================================================================
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
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
M:[email protected] P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
_______________________________________________
Pw_forum mailing list
[email protected]
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