> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading > the occupation from pseudopotential. It seems that it is not functioning > yet?! I get the same results for different values of Hubbard_occ.
There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. 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 Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org> Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 --------------------------------------------------------
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