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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peram
sreenivasa reddy [peramsreeni...@gmail.com]
Gesendet: Donnerstag, 10. November 2016 15:29
An: XCrySDen mailing list; tone.kok...@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
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