Both mBJ and unmodified BJ are potentials.
For the 2nd second, I would just say: use the potential
which leads to results that are the most pleasing.
On Fri, 15 Jan 2016, delamora wrote:
Thank you Dr. Tran,
In the setting of the mBJ I used;
init_mbj
Which has different parametrizatio
Thank you Dr. Tran,
In the setting of the mBJ I used;
init_mbj
Which has different parametrizations of mBJ:
0:Original mBJ values (Tran,Blaha PRL102,226401) (default)
1:New parameterization (Koller etal, PRB85, 155109)
2:New parameterization for semiconductors (gaps up to 7
If a system has a gap, then the Ef (:FER) is set at the top of the
valence band maximum. Since there is for sure a gap in NaCl, whatever
is the used potential, then I don't understand your statement about
unmodified BJ. The value of :FER in case.scf should be equal to
the valence band maximum (gre
WIEN2k users,
I am trying the mBJ potential and the Unmodified BJ potential, so I
took NaCl as an example, so I get for the gap;
without BJ: 5eV
mBJ: 8.2eV, and Ef is at the bottom of the gap
Unmodified BJ: 6eV, Ef is not at the bottom of the gap
With thes
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