[QE-users] Error in ph.x

[Paolo Giannozzi]

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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