[QE-users] using occupation matrix in DFT+U

Mahmoud Payami Shabestari mpayami at aeoi.org.ir
Tue Dec 13 10:02:52 CET 2022


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