[QE-users] Convergence issue with the mbJ TB09 functional

[Fabrizio Ferrari Ruffino]

Dear Banhi,
this is the file you were looking for. However, I strongly suggest you to get a newer (ideally the latest) QE release, since there have been a lot of changes in the dft part since v6.7, including the management of the libxc external parameters which now should be simpler (you can have a look at the libxc section in the user_guide).

Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Banhi Chatterjee <Banhi.Chatterjee at ijs.si>
Sent: Monday, July 11, 2022 4:45 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Convergence issue with the mbJ TB09 functional


Dear uses and developers,

I am trying to run a calculation (with QE v 6.7 ) with the mbJ functional using the following input:

&SYSTEM
  degauss =   1.0049585400d-02
  ecutrho =   6.0000000000d+02
  ecutwfc =   6.0000000000d+01
  ibrav = 0
  nat = 16
  nosym = .false.
  ntyp = 3
  occupations = 'smearing'
  smearing = 'm-v'
  input_dft = 'tb09'
/

However, I end up with the error:

Error in routine cdiaghg (121):
     eigenvectors failed to converge

The calculation converges with the vDW functional.

I have seen a discussion on a similar issue in the following post.

https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html

However, the solution as suggested by Fabrizio: "

I added some lines in the attached file 'Modules/xc_mgga_drivers.f90' so
that, by replacing it with the original one, you should be able to set the
c parameter in tb09."

I cannot find the attached file to proceed with this anymore. I would appreciate any help on this issue.

Regards
Banhi

--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: Banhi.Chatterjee at ijs.si<mailto:Banhi.Chatterjee at ijs.si>
        banhiphy at gmail.com<mailto:banhiphy at gmail.com>
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