[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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