Dear Experts,
I'm testing the DFT+U part right now. I'm a little confused here and hoping
one of you could help me out.
The ORB part of Wien2K-Usersguide has a detailed description of the three
different methods of LDA+U.
The effective U approach (SIC) is recommended.
The following is an exa
I just want to add that DOS(E) = \sum \delta(E - \epsilon_{nk}). (n is band
index). For regular DOS, summation is over the whole Brillouin zone. In
your case, summation is restricted to k-points along a path. And weight for
each k-point is either 1 (spin polarized calculation) or 2 (non polarized).
Not with standard wien2k tools.
However, you can write your own little programs, eg.
reading the case.qtl file for an arbitrary k-mesh of your choice and do
a "root sampling", i.e. divide your energy mesh into some intervals and
count the number of eigenvalues (times the multiplicity of the k-
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