[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)

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?


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