[Pw_forum] Example 5 High Symmetry Points

[Nicola Marzari]

> (1/2,1/2,1/2) to (0,0,0) to (0,0,1) to (0,1,1) to (0,0,0).  S

(0,0,1) and (0,1,1) are equivalent, and are both X. So you go
from L to Gamma to X (taking a "short path"), then to a "different"
X (in doing this you go through W), and finally you go back to
Gamma through a "long path", that goes through K.

Here, http://cst-www.nrl.navy.mil/bind/kpts/fcc/fcczone.gif
the Gamma-K (first part of the "long path") and X-W lines cross in the 
equivalent X (lets call it XX) mentioned above (Gamma-X path shown is 
the short path, Gamma-K is the beginning of the long path that
would end in XX)


					nicola

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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu