[Re:06] I want to calculate DOS

Posted on : January 24, 2017 (Tue) 18:01:28

by ARUON

#---------------------------------- DyNi4Si ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/DyNi4Si
bso 9.539147817748,0.782483805147,1.624536936152,90.0,90.0,90.0,
0.001 2.0 sra mjw mag 2nd
update 5 100 0.020
6
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Dy 1 0 0.0 3 66 100
Ni_1 1 0 0.0 2 28 100
Ni_2 1 0 0.0 2 28 100
Ni_3 1 0 0.0 2 28 100
Ni_4 1 0 0.0 2 28 100
Si 1 0 0.0 2 14 100
6
0.00000000 0.00000000 0.00000000 Dy
0.00000000 0.55477936 0.00000000 Ni_1
0.00000000 1.06975757 0.00000000 Ni_2
0.25000000 0.40613423 0.39124190 Ni_3
-0.25000000 0.40613423 0.39124190 Ni_4
0.00000000 0.81226847 0.39124190 Si
Here is my input file, thank's for your help
cordially