[Wien] Convergence tests

[tran at theochem.tuwien.ac.at]

Hi,

What do you mean by "exactly"? What are the differences between the
published results and yours?

F. Tran

On Sun, 5 Apr 2015, Ary Ferreira wrote:

> 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
> 
> --
> http://lattes.cnpq.br/8221674673413336
> 
>