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 <[email protected]> 보낸 날짜: 2024년 3월 3일 일요일 오전 5:39 받는 사람: Quantum ESPRESSO users Forum <[email protected]>; Vahid Askarpour <[email protected]> 참조: 임용식 <[email protected]> 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 <[email protected]> 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 >>> [email protected]. 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 [email protected] >>> 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 [email protected] >> 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 [email protected] > 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
