[QE-users] Error in ph.x

[连云龙]

Thanks Paolo, the link is sufficient for me to verify compiler versions.




The compilation error I had is on the file "Modules/input_parameters.f90", but I've just selected a few files from QE. I think I can solve it by myself now :D



--
------------------- 连云龙 | Yunlong LIAN ORCID : https://orcid.org/0000-0002-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan Neutron Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
-----Original Messages-----
From:"Paolo Giannozzi" <p.giannozzi at gmail.com>
Sent Time:2020-10-13 16:23:03 (Tuesday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] Error in ph.x


On Tue, Oct 13, 2020 at 10:07 AM 连云龙 <lianyl at ihep.ac.cn> wrote:


What are the recommended versions ?


there are no recommended versions: nobody has the time to check all gcc versions. Recent versions should work. Those tested here work for sure: test-farm.quantum-espresso.org:8010/#/console. The older version for which I have a report is 4.8.4. It compiles v 6.5 but has a bug that prevents compilation of v 6.6. (in a part of the code that is used only in a few cases, so you can just comment it out if you are not interested to those cases)


I got some mysterious errors in the compilation ...



such as? 


Paolo



--
------------------- 连云龙 | Yunlong LIAN ORCID : https://orcid.org/0000-0002-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan Neutron Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
-----Original Messages-----
From:"Paolo Giannozzi" <p.giannozzi at gmail.com>
Sent Time:2020-10-13 15:55:32 (Tuesday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] Error in ph.x


Note however that gfortran 4.8.3 is very old and may not be able to compile QE (but it should be recognized by configure)


Paolo



On Tue, Oct 13, 2020 at 8:53 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:

You can compile qe 6.6 in exactly the same way as 6.3. If someone else 
did it for you ask him/her for help.

kind regards

On 10/13/20 5:43 AM, LEUNG Clarence wrote:
> I also have mpiifor:
>
> which mpiifort
>
> /opt/intel/compilers_and_libraries_2017.1.132/linux/mpi/intel64/bin/mpiifort
>
> Thanks!
>
> Best regards,
>
> LIANG Xiongyi
>
> Postdoctoral Fellow
>
> City University of Hong Kong
>
> *From: *LEUNG Clarence <mailto:liangxy123 at hotmail.com>
> *Sent: *2020年10月13日11:29
> *To: *Quantum ESPRESSO users Forum <mailto:users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] Error in ph.x
>
> Dear Lorenzo,
>
> Thanks for your suggestion. When I compile QE6.6, an error happens as
> follows:
>
> configure error fortran could not compile .f90 files
>
> I have checked the gfortran in my PC:
>
> GNU Fortran (GCC) 4.8.3 20140911 (Red Hat 4.8.3-9)
>
> And its direction is /usr/bin/gfortran
>
> Thanks!
>
> Best regards,
>
> Clarence
>
> *From: *Lorenzo Paulatto <mailto:paulatz at gmail.com>
> *Sent: *2020年10月13日1:00
> *To: *users at lists.quantum-espresso.org
> <mailto:users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] Error in ph.x
>
> use qe6.5 or 6.6
> regards
>
> On 10/12/20 6:52 PM, LEUNG Clarence wrote:
>> The Version of QE I used is QE630. Thanks.
>>
>>
>>
>> -------- Original message --------
>> From: LEUNG Clarence <liangxy123 at hotmail.com>
>> Date: 13/10/2020 00:50 (GMT+08:00)
>> To: users at lists.quantum-espresso.org
>> Subject: [QE-users] Error in ph.x
>>
>> Dear QEuser,
>>
>> Recently, I come across a problem in runing ph.x as follow:
>>
>>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>       Error in routine phq_readin (1):
>>       The phonon code with LDA+U is not yet available
>>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> This is a system must include DFT+U method. If I do not use DFT+U in
>> scf, it cannot converge even at 1000 steps.
>>
>> It is very appricated that give me some advices.
>>
>> Best regards,
>> Clarence
>> Postdoc
>> Department of Materials Science and Engineering
>> City Univeristy of Hong Kong
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu>)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> <http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>

--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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