[Pw_forum] Example 5 High Symmetry Points
Luke Thulin
lukethulin at netscape.net
Fri Jun 16 00:53:41 CEST 2006
Hello everyone,
I am having some difficulty entering the high symmetry paths for the
nscf calculation for my problem. So I'm trying to understand how
example 5 was done and cannot. I'm using the source
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=227 that
lists the high symmetry points for the diamond structure. According to
it, the CDML k vector labels are:
gamma (0,0,0)
X (1/2,0,1/2)
L (1/2,1/2,1/2)
W (1/2,1/4,3/4)
Does this mean that the points are located at (n1 a*, n2 b*, n3 c*)
where a*, b*, and c* are reciprocal lattice vectors and n1, n2, n3 are
the fractional numbers given (1/2, 0, 1/2 for X, etc)? If so, I then
multiply those out to represent in 2pi/a coordinates and get:
gamma (0,0,0)
X (0,1,0)
L (1/2,1/2,1/2)
W(1/2,1,0)
However, the example 5 band structure looks exactly correct, but the k
path chosen is (1/2,1/2,1/2) to (0,0,0) to (0,0,1) to (0,1,1) to
(0,0,0). So my calculated high symmetry points (at least X and W) don't
seem to be correct. Can someone please explain?
Thanks,
Luke
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