1). In any high symmetry, path let say Silicon Γ—X—U|K—Γ—L—W—X, what is
the meaning of U|K,
Hello, there is no standard for giving list of k-path points, you should
ask to who gave you the string to be sure. My guess is that you have two
paths: Γ—X—U and K—Γ—L—W—X
such type of points drawn at one
sing points while there corresponding coordinates mention separately.
I'm not sure what you mean here
2). while calculating the k path how we can decide the weightage such as
K_POINTS {crystal}
The weight is acutally used here to tell the code how many points
generate along the line connecting a certain point with the following
one. I.e. in your case you have 15 points along the line between the
first and the second.
-- BUT --
This is only done when specifying
K_POINTS crystal_b
if you specify just "crystal" the weight is ignored. I recommend you
read the corresponding part of the INPUT_PW.html document, where this is
explained in detail.
8
0.0000 0.0000 0.0000 15 !k
0.5000 0.0000 0.5000 6 !l
0.6250 0.2500 0.6250 14 !p
0.3750 0.3750 0.7500 8 !g
0.0000 0.0000 0.0000 16 !h
0.5000 0.5000 0.5000 0 !l
0.5000 0.2500 0.7500 12 !u
0.5000 0.0000 0.5000 9 !k
4th column in the above data.
Thanks
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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--
Lorenzo Paulatto - Paris
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