Hi,
The mBJ potential can certainly not be used for systems with infinite
vacuum (e.g., isolated molecule, surface), but for open structures the
results can (maybe) still be ok without fixing c to some value
(I have not tried myself, but maybe there is already results in the
literature on open
Thank you very much Dr. Tran for your answer.
Well, maybe the suggestion by Prof. Blaha about using the c from a
calculation on graphite was because graphite has, at least, the C
atoms, which are the backbones bonds in organic crystals, and it has a
layered structure, as organic crystals, but
Dear Sir,
I did the calculations on 225 space group compounds as regular methodology
in Wien2k such as running volume optimization and Force minimization before
going to the final SCF. I have few doubts on the results that i have obtain
as written below
1. I found that total magnetic moment of
Dear Peter and wien users,
I got a very strange list of k point with kgen after initso (with noaxial
magnetization say, along (1,1,1) direction.
Here is an example. My initization was done as usual (without using 0
division) and I also made true three divs are exactly same.
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