[QE-users] Constrained calculation

[Marzari Nicola]

Some explanation on how to add your own by hand is here (bottom half):

http://theossrv1.epfl.ch/Main/OxidationStates

Nicola

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

On 30 Dec 2021, at 11:06, 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

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Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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