[Wien] [*] Re: quality FERMI surface

[puday at iitk.ac.in]

Respected Sir,
Thank you very much.
Here is the full information..
Compound - BaFe2As2
Space Group I4/mmm
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 tried again with lesser K points as 2000 and as usual it is making kmesh
grid as 12x12x12.
Could you please suggest me where is the problem and how can I solve it?



> 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.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


Regards,
Uday Bhanu Paramanik
Research scholar
c/o Dr. Zakir Hossain
Dept.of Physics
IIT Kanpur