[Pw_forum] k-point

[Eduardo Ariel Menendez Proupin]

Abolore,I do not know any standard set of k-points for monoclinic system.
Chose the points that you think are representative, e.g, half of every
reciprocal lattice vectors, and path between them. I suggest you first
calculate the DOS, locate the points of the valence band maximum and
conduction band minimum, and be sure that they are in included in the
k-points path of the band diagram. Some maxima of the DOS are related to
lines were some bands are flat. Assure that these lines are included in the
path. A good method is to explain the DOS features with the band diagram. If
some feature cannot be explained with the band diagram, investigate the
reason.
It is like choosing 4 or 5 cities to visit in a tour by Italy, with a good
choice you will get some idea about the country and you can explain some of
the history from the monuments and museum, or the cafes that you visited.
As there is no convention for the letters that design the k-points in a
monoclinic crystal, PLEASE, indicate the coordinates of the points in the
figure caption or in the text.  [Pw_forum] k-point
*Abolore Musari* abmus007 at gmail.com
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*Mon Apr 25 23:57:21 CEST 2011*

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------------------------------

Dear QE User,
I am having a problem as regard (k-point)
I am working on monoclinic system, and am using xcrysden to get my k-point
and my question is how do I know the special points (k-points) to select
from the Brillion zone in the xcrysden k path selection?

Thanks in anticipation of your favourable assistance

Musari Abolore
Dept Of Physics
University of Agriculture, Abeokuta
Nigeria
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-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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