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 <[email protected]> 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: [email protected] Phone: +98 (0)21 82066504 -------------------------------------------------------- _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
