Dear Mahmoud the occupations are written on disk at the end of the self-consistent cycle of a DFT+U calculation (you need a finite U at least). if you restart a DFT+U calculation from a previous one, reading the potential that was saved, the code will automatically read also the occupations. I don't think you can read only the occupations at the moment, although it would not be hard to implement.
Best regards, Matteo Il giorno mar 13 dic 2022 alle ore 09:56 Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org> ha scritto: > Dear All, > > Hi. > For starting an scf run in DFT+U, how can I input the selfconsistent > occupation matrix of a previous run? That is, how can I save a > selfconsistent occupation matrix in a first run, and how can I input that > to a second scf run? > Any comments is highly appreciated. > > Best regards, > Mahmoud Payami > > NSTRI, AEOI, Tehran, Iran > Email: mpay...@aeoi.org.ir > Phone: +98 (0)21 82066504 > -------------------------------------------------------- > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > 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 -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail matteo.cococci...@unipv.it
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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
