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

[Vahid Askarpour]

Shouldn’t tprnfor be set to .true. for scf calculations to get the forces?

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.
>> 
>> 
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> --
> 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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users