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

[Banhi Chatterjee]

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
        banhiphy at gmail.com
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