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.
ᐧ
On Sat, Jun 8, 2019 at 11:39 AM wrote:
> Hi,
>
> Yes, you can test the convergence parameters
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
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien]
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
Dear WIEN2k users, while my normal MAE calculations are being well
achieved, LDA+U or inclusion of Orbital Potential methods giving not so
reliable results, makes me wonder if I'm doing correct or not. I'd really
appreciate if anyone with an experience on MAE calculations make quick skim
through
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