[xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures

[Peram sreenivasa reddy]

---------- Forwarded message ----------
From: Peram sreenivasa reddy <peramsreenivas at gmail.com>
Date: Thu, Nov 10, 2016 at 6:07 PM
Subject: Reg: Limit of maximum number of number of K points to plot Fermi
surfaces for different structures
To: XCrySDen mailing list <xcrysden at democritos.it>, tone.kokalj at ijs.si



Dear XCrySDen,

I am working on FCC compounds (which have four atoms in a unit cell) with
Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will
create 2168 k points in the Brillouin Zone. With this number of K points, i
get smooth Fermi surfaces.

After this, i created a supercell which is 8 times larger than the initial
one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall
1000 points) to get Fermi surface (which gave 516 k points). But i am
getting errors while generating Fermi surfaces. If i do the same
calculations with lesser k points it is not giving any errors, but my Fermi
surfaces are not smooth. Please suggest me how to overcome this problem.

Is there any maximum limit of k-points usage for different structures?
If i want to run with high k-points what i have to do?. Means is there any
file to edit the limit values and re-install the XCrySDen software.

Please suggest a solution.

Thanking you.

-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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