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

[Fecher, Gerhard]

check your k-list
check if the three integers defining the k-points and the multiplier are well separated
in some cases one has problems with the formatted output in the k-list when using large number of k-points


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peram sreenivasa reddy [peramsreenivas at gmail.com]
Gesendet: Donnerstag, 10. November 2016 15:29
An: XCrySDen mailing list; tone.kokalj at ijs.si; A Mailing list for WIEN2k users
Betreff: [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures

Dear Wien2k and 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 Scholar
Department of Physics
Indian Institute of Technology
Hyderabad