Dear Nicola, Dear Paolo,
Thank you so much for your helps. Best regards, Mahmoud From: Paolo Giannozzi <p.gianno...@gmail.com> To: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir>, Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Date: Thu, 30 Dec 2021 12:52:23 +0100 Subject: Re: [QE-users] Constrained calculation Hi, in Doc/constraints_HOWTO.tex there is some info on how constraints are implemented and how to implement a new one. It's rather old so no warranty it is still valid Paolo On Thu, Dec 30, 2021 at 11:05 AM Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org> wrote: Hi Everybody. Is it possible I define my own constraint and thereby the relevant penalty functional for the pwscf calculations or constraints are limited to the ones listed in DOC? Any comment is highly appreciated. Mahmoud --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 -------------------------------------------------------- _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org 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 Phone +39-0432-558216, fax +39-0432-558222
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