Hi All,
I was trying to do a collinear transport calculation. However could not find a way to fix the spin. Then I tried to fix the spin using below block
initial_spin = InitialSpin(scaled_spins=scaled_spins)
# Build FixedSpin from the same angles; only lock atoms with m > 0
fixed_spin_list = [(i, theta, phi) for (i, m, theta, phi) in scaled_spins if m > 0.0]
fixed_spin = FixedSpin(spin_directions=fixed_spin_list, fixed_spin_energy=5*eV)
# Apply the constraint as a local magnetic field
device_optimisedrspinupextendspinfixedtest1.setMagneticField(fixed_spin)
However Spin is not fixed as I wanted. There is message in the log file
# WARNING: The calculation converged to the unphysical zero density solution. #
Mulliken population is also attached here. Can someone pls guide me how to do the fixed spin in collinear spin transport calculation
------------------------------------------------------------------------------+
| |
| Noncollinear Mulliken Population |
| |
+------------------------------------------------------------------------------+
| |
| Element Up Down Theta (Degrees) Phi (Degrees) |
| |
| 0 Ni 0.1003 0.0977 180.0000 0.0000 |
| 1 Ni 0.0008 0.0001 0.0000 180.0000 |
| 2 Ni 0.0000 0.0000 180.0000 180.0000 |
| 3 Ni 0.1003 0.0977 180.0000 0.0000 |
| 4 Ni 0.0008 0.0001 0.0000 180.0000 |
| 5 Ni 0.0000 0.0000 180.0000 180.0000 |
| 6 Ni 0.1003 0.0977 180.0000 0.0000 |
| 7 Ni 0.0008 0.0001 0.0000 180.0000 |
| 8 Ni 0.0000 0.0000 180.0000 180.0000 |
| 9 Ni 0.1003 0.0977 180.0000 0.0000 |
| 10 Ni 0.0008 0.0001 0.0000 180.0000 |
| 11 Ni 0.0000 0.0000 180.0000 180.0000 |
| 12 Ni 0.1003 0.0977 180.0000 0.0000 |
| 13 Ni 0.0008 0.0001 0.0000 180.0000 |
| 14 Ni 0.0000 0.0000 180.0000 180.0000 |
| 15 Ni 0.1003 0.0977 180.0000 0.0000 |
| 16 Ni 0.0008 0.0001 0.0000 180.0000 |
| 17 Ni 0.0000 0.0000 180.0000 180.0000 |
| 18 Ni 0.1003 0.0977 180.0000 0.0000 |
| 19 Ni 0.0008 0.0001 0.0000 180.0000 |
| 20 Ni 0.0000 0.0000 180.0000 180.0000 |
| 21 Ni 0.1003 0.0977 180.0000 0.0000 |
| 22 Ni 0.0008 0.0001 0.0000 180.0000 |
| 23 Ni 0.0000 0.0000 180.0000 180.0000 |
| 24 Ni 0.1003 0.0977 180.0000 0.0000 |
| 25 Ni 0.0008 0.0001 0.0000 180.0000 |
| 26 Ni 0.0000 0.0000 180.0000 180.0000 |
| 27 Ni 0.1003 0.0977 180.0000 0.0000 |
