[Wien] Convergence tests

[Ary Ferreira]

Please,

I'm trying to reproduce a result obtained with WIEN2k from a publication.
I'm using the same structure, which is a monoclinic cell with the C2/c
space group. So, I used the program SETSTRU to transform it from the space
group C12/c1 to B112/b. Regarding the WIEN2k calculation, the authors
reported the MT radii, the product of the minimal MT radius and the cut-off
for the PW basis set Kmax (RmtxKmax), the maximal value of l in the
expansion of the PW in spherical harmonics (lmax), the highest l in the
expansion of the potential in lattice harmonics (lpot), and the k-points
sampling.

I tested the following parameters (in the order listed below) for the
convergence of the total energy, the main component of the electric field
gradient tensor, and its asymmetry parameter.

- the k-points sampling using "x kgen" and selecting different number of
k-points;
- the value of RmtxKmax from 6.0 to 9.0 in steps of 0.5;
- the cutoff for the potential (and charge density) Gmax from 12 to 20 in
steps of 2;
- lmax = 12, 13, and 14;
- lpot = 4, 5, and 6;

Additionally, I also tried to reduce the MT radii by 0.05% and 0.1%, and
tested again the RmtxKmax. However, I'm not being able to reproduce
"exactly" the reported theoretical results. I just want to know what else
can be done to improve the obtained observables. If there is some document
I have missed, please I'm sorry.

Thank you very much!

Ary Ferreira

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