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Dear Prof. Laurence Marks (and WIEN2k users),
I would like to report my recent experience in using MSR1a with
mBJ. I have a semiconductor system composed by In and P atoms that I
relaxed using PBE. After that, I tried the mBJ SCF cycle using PRATT
as recommended in section 4.5.9 of the WIEN
First, a reminder. Using MSR1a with mBJ is a computational experiment.
It may not give reasonable results, or it might -- I do not know and I
am not sure that anyone does, yet. The standard method is not to
vary the atomic positions with mBJ, but this may not be optimal.
One thing to check, in
Dear Prof. Laurence Marks,
Let me answer you using your previous message.
First, a reminder. Using MSR1a with mBJ is a computational experiment.
It may not give reasonable results, or it might -- I do not know and I
am not sure that anyone does, yet. The standard method is not to
vary the
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