[Wien] Band structure plotting
Sherif Yehia
wien542002 at yahoo.com
Tue Jun 14 18:59:16 CEST 2005
Dear wien users
I would like to ask about plotting bandstructure
for different elements e.g. bcc Fe with Brillouin zone
dodecahedron so in the interface I should append
tempelate to bcc before go on with lapw1 & lapw2
----etc
The plot will be energy v.s. GAMMA & DELTA H
N GAMMA P
Now for cobalt it is hcp I should append template
to hcp (am I right?) before going on with lapw1 &
lapw2 ----etc
The plot will energy v.s. GAMMA & SIGMA M K
LAMBDA GAMMA DELTA A
I looked at the template and found in hcp & bcc
structures the following numbers and those symmetry
points
GAMMA 0 0 0 40 2.0-0.5 1.5
Template for hcp structure
SIGMA 10 0 0 40 2.0
M 20 0 0 40 2.0
K 20 20 0 60 2.0
LAMBDA 10 10 0 60 2.0
GAMMA 0 0 0 60 2.0
DELTA 0 0 5 20 2.0
A 0 0 10 20 2.0
END
while in bcc
GAMMA 0 0 0 40 2.0 -1.0 1.5
DELTA 20 0 0 40 2.0
H 40 0 0 40 2.0
N 20 20 0 40 2.0
SIGMA 10 10 0 40 2.0
GAMMA 0 0 0 40 2.0
LAMBDA 10 10 10 40 2.0
P 20 20 20 40 2.0
END
1- Can I get some comments on those numbers what do
they mean why they are 40 in bcc and {40,60 , 20} in
hcp column 4
2- Am I allowed to change them in case I don't need
one of the symmetry points to be plotted
3- I hope I can get some directions to learn their
effect on bandstructure plotting
Thanks in advance for all the help
with my regard
Sherif Yehia
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