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: [email protected]
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