[Pw_forum] libxc with QE

[Éric Germaneau]

It's been too long I didn't touch it.
I don't know, I never buit this released.
Check the doc, the REAME and INSTALL files.

On 04/03/2015 02:06 PM, plgong wrote:
> Dear Eirc，
>       Thanks again. Can you tell me the command of building QE using the library?
> Whether  is it like "--with-internal-blas = "?
>        
>
> truely
>
>   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" <germaneau at sjtu.edu.cn>
>> 发送时间:2015年4月3日 星期五
>> 收件人:"PWSCF Forum" <pw_forum at pwscf.org>
>> 抄送:
>> 主题:Re: [Pw_forum] libxc with QE
>>
>> 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" <germaneau at sjtu.edu.cn>
>>>> 发送时间:2015年4月3日 星期五
>>>> 收件人:"PWSCF Forum" <pw_forum at pwscf.org>
>>>> 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: plgong at theory.issp.ac.cn
>>>>> ========================================================================
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> 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:germaneau at sjtu.edu.cnP:+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: plgong at theory.issp.ac.cn
>>> ========================================================================
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> 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:germaneau at sjtu.edu.cnP:+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: plgong at theory.issp.ac.cn
> ========================================================================
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> 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:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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