Hi,
"XC_MBJ" in the 1st line of case.in0 indicates that the mBJ method
will be used. For mBJ, it is necessary to have also the file case.in0_grr
such that the average of grad(rho)/rho in the unit cell
[used for Eq. (3) in PRL 102, 226401 (2009)] is calculated.
According to a test that I've just made it does not matter which one
of these two is specified in case.in0_grr:
"EX_GRR EC_NONE VX_GRR VC_NONE"
"EX_GRR VX_GRR"
So, I don't understand why you got two different results.
Can you show us the input files case.in0 and case.in0_grr
that you used for the two calculations?
F. Tran
On Mon, 14 Dec 2015, shima pourrad wrote:
Dear P.Blaha and F.Tran and Wien2k Users
I am running wien version14.2 .The purpose of my calculations is to get
accurate gap and band structure. Hence I am performing MBJ calculations with
the parameters special to semiconductors.
I would like to ask how we should edit case.in0_grr for a mbj calculation in
wien2k14.2 ?
I read the user guide and checked the mailing list before, I didn’t find any
obvious instruction.
In user guide, it was written that: when you perform init_mbj_lapw for the
second time, some steps must do automatically:
*
edit case.in0 and change the functional to option XC_MBJ. (ok this step is
done).
*
cp case.in0 case.in0_grr and choose EX_GRR VX_GRR in case.in0_grr.
But this step, when I open the case.in0_grr to check that, at first line, it
was written that: EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct edition?
Should I remove “EC_NONE VC_NONE” from the first line?
I think “EX_GRR EC_NONE VX_GRR VC_NONE” means that correlation energy and
potential are ignored! But “EX_GRR VX_GRR” alone, means there is a kind of
correlation energy and potential as a default for usual mbj calculation. Did I
realize correctly??
You answered the question about the use of the PBE instead of LDA for the
energy before:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html
And it is stated that how we must change case.in0 .
But there is no instruction for case.in0_grr. What should be done for this
issue?
(What kind of edition is correct for case.in0_grr? “EX_GRR VX_GRR”? Or “ EX_GRR
EC_NONE VX_GRR VC_NONE”?? I performed both of them for one structure, and got
very different result: different Gaps, different total energies and different
Fermi-energies!!! )
Please help me.
Sincerely
Shima M.Pourrad
PhD student of physics in condensed matter
Science and Research Branch
Islamic Azad University
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