> However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized > incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the > starting_ns_eigenvalue for both of them with l=3 and l=2?
This is currently not possible to do (not implemented). starting_ns_eigenvalue changes only the eigenvalues of the occupation matrix corresponding to the first Hubbard channel. Note that applying +U to two Hubbard channels of the same atomic type is a relatively new feature, and hence many things are not supported for this case (like the issue mentioned about). > It seems that the second localized orbital is treated as "background part" > and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are > set to 1.0 ! The second Hubbard channel can be called "background", but it is nothing but just the second channel. The populations of the first and second Hubbard channels are initialized in the code (PW/src/init_ns.f90) and I do not really understand what is "accidental". If you want to have more precise answers, you should be more specific. HTH 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: Friday, August 12, 2022 7:48:32 AM To: Mahmoud Payami Shabestari; Quantum ESPRESSO users Forum Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom It seems that the second localized orbital is treated as "background part" and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are set to 1.0 ! mahmoud From: "Mahmoud Payami Shabestari" <mpay...@aeoi.org.ir> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> Date: Fri, 12 Aug 2022 07:32:05 +0430 Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom Dear Stefano, Hi. Thank you for your detailed explanation for the Fe case. However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the starting_ns_eigenvalue for both of them with l=3 and l=2? Thank you in advance. Best regards, mahmoud From: Stefano de Gironcoli <degir...@sissa.it> To: Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org> Date: Thu, 11 Aug 2022 21:19:56 +0200 Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom suppose your Hubbard atom of type 1 is an Fe ( U on 3d orbitals)..., then starting_ns_eigenvalue(3,1,1)=1.0 overwrites the third eigenvalue of the occupations with spin=1 (up) to 1.0 starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue of the occupations with spin=1 (up) to 0.3 starting_ns_eigenvalue(5,2,1)=0.0 overwrites the fifth eigenvalue of the occupations with spin=2 (dw) to 0.0 the other elements are left unchanged. In general at the first iteration the code computes the occupation matrix ns, diagonalizes it, overwrites the eigenvalues if required in input and then calculates the output ns matrix from the (overwritten) eigenvalue decomposition. if you specify more starting_ns_eigenvalue lines for a given atomic type the code will apply all of them independently stefano On 11/08/22 21:00, Mahmoud Payami Shabestari via users wrote: Dear QE-7.1 Developers, Hi. I would like to use the starting_ns_eigenvalue()=1.0 for two different localized orbitals of the same atom. I do not have problem in the HUBBARD card, but I do not know how to use starting_ns_eigenvalue()=1.0 for different orbital angular momenta of the same atom. Any comments is highly appreciated. Best regards, Mahmoud Payami --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir<mailto:mpay...@aeoi.org.ir> Phone: +98 (0)21 82066504 -------------------------------------------------------- _______________________________________________ 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto: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
