[QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

[임용식]

Dear Professor Giannozzi, Askarpour



Always Thanks !!

With your help, I could solve it this time, too.


Sincerely



Yongsik Lym

Gwangju Institute Science & Technology.

________________________________
보낸 사람: Paolo Giannozzi <paolo.giannozzi at uniud.it>
보낸 날짜: 2024년 3월 3일 일요일 오전 5:39
받는 사람: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Vahid Askarpour <vh261281 at dal.ca>
참조: 임용식 <dydtlr5506 at gm.gist.ac.kr>
제목: Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

On 02/03/2024 21:37, Vahid Askarpour wrote:
> Shouldn’t tprnfor be set to .true. for scf calculations to get the forces?

yes, it should

Paolo
> Cheers,
> Vahid
>
>> On Mar 2, 2024, at 4:31 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>>
>> CAUTION: The Sender of this email is not from within Dalhousie.
>>
>> I guess you should inquire with the developers of PhonoPy, not here.
>> Before doing that, note that forces are not present in *out files. This
>> does not look right to me.
>>
>> Paolo
>>
>> On 01/03/2024 07:05, 임용식 wrote:
>>>
>>> Non si ricevono spesso messaggi di posta elettronica da
>>> dydtlr5506 at gm.gist.ac.kr. Informazioni sul perché è importante
>>> <https://aka.ms/LearnAboutSenderIdentification>
>>>
>>>
>>> Hello all~
>>>
>>> I'm trying to draw the "Phonon dispersion" of KTaO3 using Phonopy via
>>> Quantum Espresso 7.2.
>>>
>>> I followed the specfic process as presented
>>> here(_https://phonopy.github.io/phonopy/qe.html
>>> <https://phonopy.github.io/phonopy/qe.html>_).
>>>
>>> I made the supercell 2x2x2.
>>>
>>> But in creating "FORCE_SETS", the following error occurred.:
>>>
>>> -------------------------------------------------------------------------------------------------------------
>>>
>>> _
>>>
>>> _ __ | |__ ___ _ __ ___ _ __ _ _
>>>
>>> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>>
>>> | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>>
>>> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>>
>>> |_| |_| |___/
>>>
>>> 2.16.3
>>>
>>> Python version 3.9.13
>>>
>>> Spglib version 2.0.2
>>>
>>> Calculator interface: qe
>>>
>>> Displacements were read from "phonopy_disp.yaml".
>>>
>>> 1.
>>>
>>> *****************************************
>>>
>>> ***** Parsing "scf-001.out" failed. *****
>>>
>>> *****************************************
>>>
>>> 2.
>>>
>>> *****************************************
>>>
>>> ***** Parsing "scf-002.out" failed. *****
>>>
>>> *****************************************
>>>
>>> 3.
>>>
>>> *****************************************
>>>
>>> ***** Parsing "scf-003.out" failed. *****
>>>
>>> *****************************************
>>>
>>> FORCE_SETS could not be created.
>>>
>>> -------------------------------------------------------------------------------------------------------
>>>
>>> Question) What is a problem??
>>>
>>> I didnt' find out the reason.
>>>
>>> Would you help me?
>>>
>>> Thank you.
>>>
>>> Sincerely
>>>
>>> P.S I attach all the input file("scf*.in", "header.in", "supercell*.in")
>>> & output one( "phonopy_disp.yaml", "scf*.out").
>>>
>>> Yongsik Lym
>>>
>>> Gwangju Institute Science & Technology.
>>>
>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> 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
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> 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
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> 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

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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