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
> var
ed...
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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 Use
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 y
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