HF is absolutely not reliable for band gap, since it is well known
to overestimate it by a large amount.
On Monday 2017-08-07 01:32, Wien2k User wrote:
Date: Mon, 7 Aug 2017 01:32:04
From: Wien2k User <wien2k.u...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <firstname.lastname@example.org>
Subject: [Wien] Gap calculated with GGA+U, mBJ and HF
Dear Wien2k users;
I calculated the gap of a material whose experimental value is unknown.
With GGA+U, mBJ potential and GW, I found that this material is semimetal (a
slight band overlap) but with HF i found it to be semiconductor of very small
How can I know what is the real nature of the gap of this material?
This calculation is a part of a future paper so I have to put all found
results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or I
have to adopt that of the HF since it
is a more accurate method?
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