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

[Giovanni Pizzi]

Dear Raul,
in order to understand if the problem is in the dos routine, or in the 
routine that generated the IBZ points, could you run the same thing 
(i.e. DOS, with and without wanint_kpoint_file), but using 
dos_adpt_smr=False, and instead a fixed-width smearing? (e.g. a gaussian 
smearing)
And then compare the results, and report them here?

As a further detail, could you also check if the units for the kpoints 
that you are passing in the wanint file are the one expected by the code?

Thanks,
Giovanni


On 12/12/2014 11:09 AM, Raul Laasner wrote:
> 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 <mailto:raullaasner at gmail.com>
> cell: (+372)5182268 <tel:%28%2B372%295182268>
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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