[Wien] quality FERMI surface

[Pablo de la Mora]

In your definition you also need to give the atomic positions.
I feel that there is something wrong, the size of the reciprocal cell is 
inversely proportional to the crystal cell so the k points should 
reflect this, I tried this case (with one atom) and I got 55x55x16, 
which is correct; 13.2122/3.909 ~ 55/16 instead of your 36x36x36
I don't think that you need such a large # of k-points for a fairly good FS.

> I am using WIEN2K82 with operating system Linux.The purpose of my
> calculation is to get quality FERMI surface.
> I am running the BaFe2As2.struct using this input
> Compound - BaFe2As2
> Space Group I4/mmm
> a=b= 3.909 A
> c= 13.2122 A
>
> As there is big difference in lattice constant between a and c so I am not
> getting a quality fermi surface for this type of structures.
>
> I am using xcrysden to get FERMI surface.I am using number of K points =
> 50000 as it automatically making kmesh grid as 36x36x36.
>
> So please suggest me how do I get a good quality of fermi surface for this
> type of structure using WIEN2K.
>
> Regards,
> Uday Bhanu Paramanik
> Research scholar
> c/o Dr. Zakir Hossain
> Dept.of Physics
> IIT Kanpur
> India.
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