I provide them in the attached files.Thanks!
???? [email protected] ------------------ ???????? ------------------ ??????: "Paolo Giannozzi" <[email protected]>; ????????: 2024??5??23??(??????) ????2:00 ??????: "????"<[email protected]>;"Quantum ESPRESSO users Forum"<[email protected]>; ????: Re: [QE-users] [SPAM] pw.x k_points problem Can't be. PLease provide your input and output Paolo On 22/05/2024 18:02, ???? via users wrote: > Hello all, > I have tried to calculate the 'scf' of a supercell with qe-7.0, while i > find the 'total energy' and the 'force' are different between 'k_points > gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters > are consistent. I wonder why there is a large error between them. > Best wishes! > ------------------------------------------------------------------------ > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE https://agenda.infn.it/event/39573/
111.in
Description: Binary data
111.out
Description: Binary data
gamma.in
Description: Binary data
gamma.out
Description: Binary data
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