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:
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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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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 [email protected]
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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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
