[QE-users] Constrained calculation

[Mahmoud Payami Shabestari]

Dear Nicola,

Dear Paolo,



Thank you so much for your helps.



Best regards,

Mahmoud









From: Paolo Giannozzi <p.giannozzi at gmail.com>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>,  Quantum ESPRESSO users 
Forum <users at 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 at 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: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
--------------------------------------------------------


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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
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