[Wien] Quality FERMI surface

[Pablo de la Mora]

There is an earlier (25/05/10 9:57) reply to your question
El 25/05/10 11:01, puday at iitk.ac.in escribió:
> Dear Wien2k developers and users,
>
> 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 (Tetragonal)
> a=b= 3.909 A
> c= 13.2122 A
> Ba= (0,0,0)
> Fe= (0.5,0,0.25)
> As= (0,0,0.3538)
> I am using number of K points = 1000 as it automatically making kmesh grid
> as 10x10x10.I am using xcrysden to get FERMI surface.I select the path in
> primitive Brillouin zone as Z-Gamma-X-P-N and total number of k-points
> along path = 46.But I am not getting a quality fermi surface for any
> tetragonal type of structures.It is coming strip like or you can say net
> like FS. I tried by increasing number of k-points but no change was there.
> For other structure like orthorohmibc,WIEN2K gives fairly good Fermi
> surfaces.
>
> So could anyone please suggest me how to get a good quality of FERMI
> surface for tetragonal structure using WIEN2K?
>
> Regards,
> Uday Paramanik
> Dept.of Physics
> IIT Kanpur
> India.
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>