I have a question regarding the initial-scaled spin values that we put in the central-scattering region. I prepare Fe-MgO-Fe two probe system, with 5Fe(left)-5MgO-4Fe(right) layers in the 'scattering region'.
with 2by2 repetition in AbyB direction.
The script file for this region shows as follows:
# Scattering elements and coordinates
scattering_elements = [Iron, Iron, Iron, Iron,
Iron, Oxygen, Oxygen, Oxygen,
Oxygen, Oxygen, Magnesium, Magnesium,
Magnesium, Magnesium, Magnesium, Iron,
Iron, Iron, Iron, Iron,
Iron, Iron, Iron, Iron,
Oxygen, Oxygen, Oxygen, Oxygen,
Oxygen, Magnesium, Magnesium, Magnesium,
Magnesium, Magnesium, Iron, Iron,
Iron, Iron, Iron, Iron,
Iron, Iron, Iron, Oxygen,
Oxygen, Oxygen, Oxygen, Oxygen,
Magnesium, Magnesium, Magnesium, Magnesium,
Magnesium, Iron, Iron, Iron,
Iron, Iron, Iron, Iron,
Iron, Iron, Oxygen, Oxygen,
Oxygen, Oxygen, Oxygen, Magnesium,
Magnesium, Magnesium, Magnesium, Magnesium,
Iron, Iron, Iron, Iron]
scattering_coordinates = [[ 0.7165 , 0.7165 , 1.433 ],
[ 2.1495 , 2.1495 , 2.866 ],
[ 0.7165 , 0.7165 , 4.299 ],
[ 2.1495 , 2.1495 , 5.732 ],
[ 0.7165 , 0.7165 , 7.165 ],
[ 0.7165 , 0.7165 , 9.365 ],
[ 2.1495 , 2.1495 , 11.56035],
[ 0.7165 , 0.7165 , 13.7557 ],
[ 2.1495 , 2.1495 , 15.95105],
[ 0.7165 , 0.7165 , 18.1464 ],
[ 2.1495 , 2.1495 , 9.365 ],
[ 0.7165 , 0.7165 , 11.56035],
[ 2.1495 , 2.1495 , 13.7557 ],
[ 0.7165 , 0.7165 , 15.95105],
[ 2.1495 , 2.1495 , 18.1464 ],
[ 0.7165 , 0.7165 , 20.3464 ],
[ 2.1495 , 2.1495 , 21.7794 ],
[ 0.7165 , 0.7165 , 23.2124 ],
[ 2.1495 , 2.1495 , 24.6454 ],
[ 0.7165 , 3.5825 , 1.433 ],
[ 2.1495 , 5.0155 , 2.866 ],
[ 0.7165 , 3.5825 , 4.299 ],
[ 2.1495 , 5.0155 , 5.732 ],
[ 0.7165 , 3.5825 , 7.165 ],
[ 0.7165 , 3.5825 , 9.365 ],
[ 2.1495 , 5.0155 , 11.56035],
[ 0.7165 , 3.5825 , 13.7557 ],
[ 2.1495 , 5.0155 , 15.95105],
[ 0.7165 , 3.5825 , 18.1464 ],
[ 2.1495 , 5.0155 , 9.365 ],
[ 0.7165 , 3.5825 , 11.56035],
[ 2.1495 , 5.0155 , 13.7557 ],
[ 0.7165 , 3.5825 , 15.95105],
[ 2.1495 , 5.0155 , 18.1464 ],
[ 0.7165 , 3.5825 , 20.3464 ],
[ 2.1495 , 5.0155 , 21.7794 ],
[ 0.7165 , 3.5825 , 23.2124 ],
[ 2.1495 , 5.0155 , 24.6454 ],
[ 3.5825 , 0.7165 , 1.433 ],
[ 5.0155 , 2.1495 , 2.866 ],
[ 3.5825 , 0.7165 , 4.299 ],
[ 5.0155 , 2.1495 , 5.732 ],
[ 3.5825 , 0.7165 , 7.165 ],
[ 3.5825 , 0.7165 , 9.365 ],
[ 5.0155 , 2.1495 , 11.56035],
[ 3.5825 , 0.7165 , 13.7557 ],
[ 5.0155 , 2.1495 , 15.95105],
[ 3.5825 , 0.7165 , 18.1464 ],
[ 5.0155 , 2.1495 , 9.365 ],
[ 3.5825 , 0.7165 , 11.56035],
[ 5.0155 , 2.1495 , 13.7557 ],
[ 3.5825 , 0.7165 , 15.95105],
[ 5.0155 , 2.1495 , 18.1464 ],
[ 3.5825 , 0.7165 , 20.3464 ],
[ 5.0155 , 2.1495 , 21.7794 ],
[ 3.5825 , 0.7165 , 23.2124 ],
[ 5.0155 , 2.1495 , 24.6454 ],
[ 3.5825 , 3.5825 , 1.433 ],
[ 5.0155 , 5.0155 , 2.866 ],
[ 3.5825 , 3.5825 , 4.299 ],
[ 5.0155 , 5.0155 , 5.732 ],
[ 3.5825 , 3.5825 , 7.165 ],
[ 3.5825 , 3.5825 , 9.365 ],
[ 5.0155 , 5.0155 , 11.56035],
[ 3.5825 , 3.5825 , 13.7557 ],
[ 5.0155 , 5.0155 , 15.95105],
[ 3.5825 , 3.5825 , 18.1464 ],
[ 5.0155 , 5.0155 , 9.365 ],
[ 3.5825 , 3.5825 , 11.56035],
[ 5.0155 , 5.0155 , 13.7557 ],
[ 3.5825 , 3.5825 , 15.95105],
[ 5.0155 , 5.0155 , 18.1464 ],
[ 3.5825 , 3.5825 , 20.3464 ],
[ 5.0155 , 5.0155 , 21.7794 ],
[ 3.5825 , 3.5825 , 23.2124 ],
[ 5.0155 , 5.0155 , 24.6454 ]]*Angstrom
and the corresponding spins are written as follows:
initial_scaled_spin = [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0. ]
Now, when I want to change the intial-scaled spin values for Fe atoms in the scattering region, I am confused if I should follow the structure and change the values in starting 20 and last 16 positions in the above given initial_scaled_spin matrix. OR, I should check where the Fe atoms from respective interfaces are placed in the scattering region and then change the spin-matrix correspondingly.(This is really confusing as there occurs a complete mix-up of Fe atoms from both interfaces while their position is being defined in the script file of VNL).
Thanks.