Dear Prof. Blaha, dear All,
The limit of 25 atoms in QTL is a separate problem, of course. There is
separate error when exceeding 25 atoms.
Yet another issue is the number of fat bands plotted. Default is 999,
and in this case it must be increased.
I think that QTL does something more than
Well, we can only guess something because there is not enough information.
Clearly: qtl has a limit of 25 atoms in case.inqtl
It should give you a corresponding error message, so you should be aware
of that.
On the other hand you said you limit the number of atoms to 2 in
case.inqtl, so
Dear Lukasz,
sorry, I do not have a direct answer, but you might consider checking files
case.normsoup and case.normsodn. They contain alpha^2 (normsoup) and beta^2
(normsodn) spinor components for each k point and each eigenvalue (check that
alpha^2 + beta^2=1). I would compare alpha^2 vs beta
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