Dear Sir
I want to run scf for oxygen molecule.
I found a contradiction in the literature about the structure of Oxygen so I am
asking here for any comment.
In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box
(results are matching with the experimental values in
You want to know the overall electron concentration? Why use Wien2k for
that one?
If your unit cell is spanned by crystallografic basis vectors a,b,c then
the volume is V=a*(b x c).
If your unit cell contains n_i atoms of elements nuclear charge Z_i the
total number of electrons is
Obviously something is very wrong, so you should not move forward until you
have worked out what and obtained a reasonable starting density.
Probably something is wrong with how you setup the cell (case.struct), and
going for 0.5% doping is probably too bold. (Unless you have considerable
Greetings wien2k users,
I was hoping someone would help me with this issue.
I was trying to run a doped structure by substituting 0.5 % of Fe atoms
with Rare Earth elements, which led me to construct a cell with 200 Fe
atoms to allow me to substitute 1 Fe atom with a rare earth element, the
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