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

[Paolo Giannozzi]

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 
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> 	
> 
> 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