[Wien] Quality FERMI surface

puday at iitk.ac.in puday at iitk.ac.in
Tue May 25 18:01:10 CEST 2010


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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