Dear Andrii,
> SCF run is fine, file hp.x run gives: > Index of the second rotated atom= 0 > Error in routine symonpair (1): > Out of bounds It is strange that the pw.x codes works fine while you have some issues with hp.x. These two codes use the same routine symonpair. Which version of QE do you use? Can you share please your input and output files (via Google Drive) so that we can investigate your problem in more detail? Greetings, 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 <[email protected]> on behalf of Johannes Meusburger - STFC UKRI <[email protected]> Sent: Wednesday, October 13, 2021 10:25:41 PM To: Andrii Shyichuk; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard U+V for a large system Dear Andriii, As far as I know, the default settings limit DFT + U + V to 50 atoms. However, this should be readily adjusted by changing the natx parameter in the Modules/parameters.f90 (Modules/parameters.f90 · develop · QEF - Quantum Espresso Foundation / q-e · GitLab<https://gitlab.com/QEF/q-e/-/blob/develop/Modules/parameters.f90>) to your system size. Also, having a look at your input file I do not think that you should Hubbard_U(3) = 1d-10 AND Hubbard_V(3,3,1), since Hubbard_V(3,3,1) already refers to the on-site Hubbard U for atom 3. To sum up, if you are using DFT + U use Hubbard_U, if you are using DFT + U + V just use the Hubbard_V keyword. The solutions to both of these problems are well described in the pw.x input description (pw.x: input description (quantum-espresso.org)<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm471>, hence I thought you might find it helpful to give it a read. Also, I highly recommend working your way through the examples on the QE github page (q-e/LiCoO2.scf.in at master · QEF/q-e · GitHub<https://github.com/QEF/q-e/blob/master/HP/examples/example10/reference/LiCoO2.scf.in>). HTH, Johannes Meusburger ISIS Neutron and Muon Source & Diamond Light Source & University of Exeter, UK ________________________________ From: users <[email protected]> on behalf of Andrii Shyichuk via users <[email protected]> Sent: Wednesday, October 13, 2021 8:52 PM To: [email protected] <[email protected]> Subject: [QE-users] Hubbard U+V for a large system Dear Users, I'm trying to run a DFT+U+V Hubbard parameters calculation (hp.x) on a system with 80 atoms. SCF run is fine, file hp.x run gives: Index of the second rotated atom= 0 Error in routine symonpair (1): Out of bounds How can the second rotated atom be zero? My input is based on the YouTube "Tutorial on DFT+U+V using Quantum ESPRESSO (v6.7)". The +U+V settings are: lda_plus_u = .true. lda_plus_u_kind = 2 Hubbard_U(3) = 1d-10 Hubbard_V(1,1,1) = 1d-10 Hubbard_V(2,2,1) = 1d-10 Hubbard_V(3,3,1) = 1d-10 Hubbard_V(4,4,1) = 1d-10 ... Hubbard_V(80,80,1) = 1d-10 Is it a bug, or is it just the question of some parameter tweaking? I've already increased natx to 150. Thank you. Andrii Shyichuk, University of Wrocław. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should notify the sender immediately and delete this email from your system. UK Research and Innovation (UKRI) has taken every reasonable precaution to minimise risk of this email or any attachments containing viruses or malware but the recipient should carry out its own virus and malware checks before opening the attachments. UKRI does not accept any liability for any losses or damages which the recipient may sustain due to presence of any viruses.
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
