Dear Iurii, As you suggested, I downloaded and compiled it from gitlab.
I did not see any changes in my expected results. In fact, when I use the variable Hubbard_occ with different input values for a given system, the sum of diagonal elements of the starting occ matrix correctly reproduces the given value of Hubbard_occ. However, in the selfconsistent stage, the occupation matrices converge to the same elements. In the examples of test-suite, the chosen values for that variable is a trivial value. How can one benefit using this variable in DFT+U calculations? Bests, Mahmoud I would try to download the latest QE version from Gitlab and try again. How do you benchmark whether the code behaves as expected or not? Do you have a reference with the older version of QE? 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: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> Sent: Tuesday, December 6, 2022 4:22:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, The errors mentioned in previous post was a "gcc" problem and solved; please ignore it. I applied the bugfixes in the mentioned links, but nothing new results happened! The fixes was all about the "-ve" and "+ve" values for Hubbard_occ. One other question: I am not a professional user of gitlab, and I do not know how to apply the bugfixes on the fly by using something like "patch" command. Could anybody please help me in this respect? Bests, Mahmoud https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/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: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> Sent: Monday, December 5, 2022 4:32:05 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: ++++++++++++++++++++++++=== In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++++++++++++++++++++++===== Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users <users@lists.quantum-espresso.org> To: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> Date: Mon, 5 Dec 2022 14:50:14 +0000 Subject: Re: [QE-users] Hubbard_occ() > 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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