Dear QE Community, Hi. I resolved the problem that gave rise to this question. Now there is no problem in this respect. Thanks.
Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------ ----- Original Message ----- From: Mpayami via users ([email protected]) Date: 19/10/1402 07:29 To: Quantum ESPRESSO users Forum ([email protected]) Subject: [QE-users] Best Hubbard occupation on the fly Dear QE Community, Hello. I am interested to know how can one find the best Hubbard occupations (or the best in a given model subspace ) in DFT+U on the fly? The question arises from the fact that in an AIMD run which the system stays on BO-PES, within a DFT+U an update to occupation matrices is needed at each time-step. Any comments is highly appreciated. Best regards, and BEST WISHES in this NEW YEAR Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------ _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
