[Wien] Type the klist for band plot
yulihua-wuhan
yulihua-wuhan at sohu.com
Sun Dec 7 09:03:56 CET 2003
Dear wien user:
I use xcrysden to generate the Klist for band plot, the crystal has monoclinic base-centred strucure, but the soft show the Brilloun zone which isn't like as that in my book, and this soft alway generate the klist file which includes many line " ****** ".
So I want to type the klist file myself, because the klist template of fcc, bcc (in the wien pack) is very simple. For example, from V(0,0,1/2) to GAMMA (0,0,0) in the Brilloun zone of monoclinic base-centred, I use following :
V 0 0 20 40 2.0
0 0 19 40 2.0
0 0 18 40 2.0
0 0 17 40 2.0
0 0 16 40 2.0
0 0 15 40 2.0
0 0 14 40 2.0
................
0 0 7 40 2.0
0 0 6 40 2.0
0 0 5 40 2.0
0 0 4 40 2.0
0 0 3 40 2.0
0 0 2 40 2.0
0 0 1 40 2.0
GAMA 0 0 0 40 2.0
My question is:
(1) Can I do that like this?
(2) Can I alway use 2.0 for the weight factor?
Thank you very much
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