[Re:01] Band Structure

Posted on : March 22, 2018 (Thu) 22:10:06

by Hitoshi GOMI

Hello ali,

The number of k-points is missing.

Hitoshi GOMI

#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
spc 4295428285-1-2 fcc 11.0038750803,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update 5 100 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ga 1 0 0.0 1 31 100
Ni 1 0 0.0 2 28 100
Mn 1 0 0.0 2 25 100
4
0.00000000 0.00000000 0.00000000 Ga
0.25000000 0.25000000 0.25000000 Ni
0.75000000 0.75000000 0.75000000 Ni
0.50000000 0.50000000 0.50000000 Mn

#--------------------------------------------
300
#--- W-point
1.000 0.500 0.000
#--- L-point
0.500 0.500 0.500
#--- Gamma point
0.000 0.000 0.000
#--- X-point
1.000 0.000 0.000
#--- W-point
1.000 0.500 0.000
#--- K-point
0.750 0.750 0.000