[QE-users] Constrained calculation

[Paolo Giannozzi]

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
Phone +39-0432-558216, fax +39-0432-558222
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