Band Structure

Posted on : November 16, 2018 (Fri) 18:31:58

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 GaMnNi2 fcc 10.998205253529,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra vwn mag init
update 10 500 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ga 1 0 0.0 2 31 100
Mn 1 0 0.0 2 25 100
Ni 1 0 0.0 2 28 100
4
0.00000000 0.00000000 0.00000000 Ga
0.50000000 0.50000000 0.50000000 Mn
0.25000000 0.25000000 0.25000000 Ni
0.75000000 0.75000000 0.75000000 Ni
#--------------------------------------------
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