[Wien] Convergence test for MBJ potential.

[tran at theochem.tuwien.ac.at]

If you are interested in the band gap, then use the grep command
grep :GAP case.scf

On Saturday 2019-06-08 09:58, Bikash Patra wrote:

>Date: Sat, 8 Jun 2019 09:58:02
>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: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Convergence test for MBJ potential.
>
>Dear Dr. F. Tran
>
>Thank you very much for your reply.
>
>If I want to compare the convergence of the PBE potential 
>with MBJLDA potential then what exactly needed to be shown?
>
>with regards,
>Bikash.
>
>[t?sender=aYmlrYXNoLnBhdHJhQG5pc2VyLmFjLmlu&type=zerocontent&guid=36d989d7-8bbc-4787-b5e0-8cf9feea3ee8] ᐧ
>
>On Sat, Jun 8, 2019 at 11:39 AM <tran at theochem.tuwien.ac.at> wrote:
>      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
>      >
>      >[t?sender=aYmlrYXNoLnBhdHJhQG5pc2VyLmFjLmlu&type=zerocontent&guid=ab387040-5e42-4e0c-83f5-91222164dc7d] ᐧ
>      >
>      >_______________________________________________
>      Wien mailing list
>      Wien at zeus.theochem.tuwien.ac.at
>      http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>      SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>