[Wannier] DOS calculation with full and IBZ giving different results

[Raul Laasner]

Dear all,

When I calculate the density of the lowest conduction states of NaI (see
attachment), I get different results for using k-points from the full and
irreducible Brillouin zones. The difference is smaller when the k-mesh is
allowed to use less symmetries, e.g. only the time reversal symmetry. There
is no difference if the 'kpoint.dat' file contains the full BZ. This
suggests the code I use for generating IBZ points might be in error, but I
get the same results with both abinit and elk (they deliver different, but
equivalent IBZ points). Could it be that the DOS calculation is very
sensitive to small numerical inaccuracies and this leads to slightly
different results for full and irreducible BZs? The DOS related part of my
input file is the following:

dos true
dos_kmesh 20
dos_adpt_smr true
wanint_kpoint_file false # true for the second run

The difference is also present with dos_kmesh 50. Please ask for other
details I'm not showing. Any suggestions are welcome.

Thanks,
Raul Laasner


-- 
Raul Laasner
Institute of Physics
University of Tartu
Ravila 14c, 50411, Estonia
e-mail: raullaasner at gmail.com
cell: (+372)5182268
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