Dear Iurii, Hi and thanks.
Bests, Mahmoud ----- Original Message ----- From: Iurii TIMROV via users (users@lists.quantum-espresso.org) Date: 26/11/1401 13:43 To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] on-site attraction in DFT+U > Is there a philosophy behind this change? No, it was just overlooked, here is the fix: https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users <users-boun...@lists.quantum-espresso.org> on behalf of Mpayami via users <users@lists.quantum-espresso.org> Sent: Monday, February 13, 2023 8:20:15 PM To: Quantum ESPRESSO users Forum Subject:[QE-users] on-site attraction in DFT+U Dear QE Developers, Hi. I noticed that in QE-6.4.1, it is possible to apply an on-site "attraction" (U<0) for Hubbard correction in DFT+U, but in QE-7.1, the code accepts only on-site "repulsion" (U>0). Is there a philosophy behind this change? Thanks in advance. Best regards, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir 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 users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
