[QE-users] Hubbard U+V for a large system

[Iurii TIMROV]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Johannes Meusburger - STFC UKRI <Johannes.Meusburger at stfc.ac.uk>
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 <users-bounces at lists.quantum-espresso.org> on behalf of Andrii Shyichuk via users <users at lists.quantum-espresso.org>
Sent: Wednesday, October 13, 2021 8:52 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
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.
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