Band Structure

Posted on : March 22, 2018 (Thu) 06:37:35

by ali

dear professor,
I have this message when, I want to calculate the band structure of the Ni2MnGa.
bash: syntax error near unexpected token `newline'
so what is the problem?
Thank you for your support.
Respectfully yours.
this is my input
#---------------------------------- 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

#--------------------------------------------
#--- 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