[Wien] Convergence test for MBJ potential.

[tran at theochem.tuwien.ac.at]

Hi,

Yes, you can test the convergence parameters (number of k-points, etc.)
by looking at the band gap. Since MBJ uses the kinetic-energy density,
it is recommended to use a IFFt factor of 4 (3rd line in case.in0).

I am not sure to understand what you mean with comparing the
convergence of the MBJ and PBE.

F. Tran

On Saturday 2019-06-08 07:12, Bikash Patra wrote:

>Date: Sat, 8 Jun 2019 07:12:17
>From: Bikash Patra <bikash.patra at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Convergence test for MBJ potential.
>
>Dear wien2k users,
>
>I want to compare the potential convergence of the MBJ(https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.226401)
>and PBE functional. Now MBJ potential does not correspond to any XC functional. For calculation,
>we use LDA XC functional. That's why MBJ calculations can never be self consistence
>with respect to the total energy. Is it possible to do a convergence test of band gaps with 
>increasing K points or plane wave cut-off? How to compare the convergence
>of the potential of the MBJ and PBE case?
>
>with regards,
>Bikash Patra,
>NISER, Bhubaneswar, INDIA
>
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>
>