A band gap of 0.3 eV is very small and a change of lattice constant may
be enough to close the band gap.
On Thursday 2018-02-08 10:30, Dr. K. C. Bhamu wrote:
Date: Thu, 8 Feb 2018 10:30:29
From: Dr. K. C. Bhamu <kcbham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] a note on lattice parameter optimization
Yes, I used PBESol followed by mBJ.
On Feb 8, 2018 2:28 PM, <t...@theochem.tuwien.ac.at> wrote:
Hi,
Did you use mBJ to calculate the band gap in both procedures?
FT
On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote:
Date: Thu, 8 Feb 2018 09:35:08
From: Dr. K. C. Bhamu <kcbham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] a note on lattice parameter optimization
Hello,
Using experimental lattice parameters(a Ang), I optimized the
structure with two options.
1. Directly optimized the structure without min_lapw ... and the
optimized lattice parameters are in the vicinity of Exp a (~0.01 Ang accuracy)
and the calculated band gap (from mBJ2) is in agreement with reported value
~0.3 eV less.
2. First relaxed the structure and then optimized this relaxed
structure (without min_lapw ....). In this case the optimized lattice
parameters are reduced by ~0.05 Ang and the band gap vanished or largely
reduced.
Why is the second way of doing band structure not working?
I tested it on many systems. In some case system became metal and in
some cases band gap largely reduced when I used the fully relaxed structure
for optimization.
Thanks,
Bhamu
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