Author Topic: How to calculate the current after introducing spin-orbit coupling? (Read 4298 times)

guojunnan · « **on:** March 26, 2024, 11:00 »

I want to calculate the current of a device after the introduction of spin-orbit coupling, and I need to see the spin-up and spin-down currents after the introduction of spin-orbit coupling? But my calculations can only yield currents in the xyz direction? How should I adjust it?

Anders Blom · « **Reply #1 on:** March 26, 2024, 19:14 »

First of all, spin up and down are not good quantum numbers anymore when you introduce spin-orbit coupling (or noncollinear spin).

But it should still be possible to project the current on Up or Down in a script. Can you share more about the script you run and error message?

guojunnan · « **Reply #2 on:** March 27, 2024, 09:30 »

Thank you very much for your answer, as I was recently interested in this article (https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.125419) that's why I wanted to try to find out how to calculate the spin-up and spin-down currents after introducing the spin-orbit coupling,as I wanted to transform the theoretical model into a device model to calculate the transport properties.
The thing that bothers me the most is that I don't know how to project the current up or down in a script.
Here is my script.I'm looking forward to your replies and guidance

# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------

# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 7.0637512743]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold]

# Define coordinates
left_electrode_coordinates = [[ 7.1907375 , 6.671025 , 1.17729901125],
[ 10.0745025 , 6.671025 , 1.17729901125],
[ 5.7488625 , 9.168435 , 1.17729901125],
[ 8.6326275 , 9.168435 , 1.17729901125],
[ 5.7488625 , 7.503495 , 3.5318775823 ],
[ 8.6326125 , 7.503495 , 3.5318775823 ],
[ 4.3069725 , 10.000905 , 3.5318775823 ],
[ 7.1907375 , 10.000905 , 3.5318775823 ],
[ 5.7488625 , 5.838555 , 5.88645226305],
[ 8.6326125 , 5.838555 , 5.88645226305],
[ 4.3069725 , 8.335965 , 5.88645226305],
[ 7.1907375 , 8.335965 , 5.88645226305]]*Angstrom

# Set up configuration
left_electrode = BulkConfiguration(
bravais_lattice=left_electrode_lattice,
elements=left_electrode_elements,
cartesian_coordinates=left_electrode_coordinates
)

# -------------------------------------------------------------
# Right Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 7.063755164599996]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
right_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold]

# Define coordinates
right_electrode_coordinates = [[ 6.662341185865, 6.369654444235, 1.17729901125 ],
[ 9.546091185865, 6.369654444235, 1.17729901125 ],
[ 5.220451185865, 8.867064444235, 1.17729901125 ],
[ 8.104216185865, 8.867064444235, 1.17729901125 ],
[ 6.662341185865, 8.034594444235, 3.53185813085 ],
[ 9.546091185865, 8.034594444235, 3.53185813085 ],
[ 5.220451185865, 10.532004444235, 3.53185813085 ],
[ 8.104216185865, 10.532004444235, 3.53185813085 ],
[ 8.104216185865, 7.202124444235, 5.88645615335 ],
[ 10.987981185865, 7.202124444235, 5.88645615335 ],
[ 6.662341185865, 9.699534444235, 5.88645615335 ],
[ 9.546091185865, 9.699534444235, 5.88645615335 ]]*Angstrom

# Set up configuration
right_electrode = BulkConfiguration(
bravais_lattice=right_electrode_lattice,
elements=right_electrode_elements,
cartesian_coordinates=right_electrode_coordinates
)

# -------------------------------------------------------------
# Central Region
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [3.061616997868383e-15, 3.061616997868383e-15, 38.454696774010465]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
central_region_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Hydrogen, Carbon, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Hydrogen, Carbon, Hydrogen, Hydrogen, Carbon,
Hydrogen, Nitrogen, Hydrogen, Hydrogen, Carbon, Hydrogen, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold]

# Define coordinates
central_region_coordinates = [[ 7.1907375 , 6.671025 , 1.17729901125 ],
[ 10.0745025 , 6.671025 , 1.17729901125 ],
[ 5.7488625 , 9.168435 , 1.17729901125 ],
[ 8.6326275 , 9.168435 , 1.17729901125 ],
[ 5.7488625 , 7.503495 , 3.5318775823 ],
[ 8.6326125 , 7.503495 , 3.5318775823 ],
[ 4.3069725 , 10.000905 , 3.5318775823 ],
[ 7.1907375 , 10.000905 , 3.5318775823 ],
[ 5.7488625 , 5.838555 , 5.88645226305 ],
[ 8.6326125 , 5.838555 , 5.88645226305 ],
[ 4.3069725 , 8.335965 , 5.88645226305 ],
[ 7.1907375 , 8.335965 , 5.88645226305 ],
[ 7.1907375 , 6.671025 , 8.24105028555 ],
[ 10.0745025 , 6.671025 , 8.24105028555 ],
[ 5.7488625 , 9.168435 , 8.24105028555 ],
[ 8.6326275 , 9.168435 , 8.24105028555 ],
[ 5.7488625 , 7.503495 , 10.59560940515 ],
[ 8.6326125 , 7.503495 , 10.59560940515 ],
[ 4.3069725 , 10.000905 , 10.59560940515 ],
[ 7.1907375 , 10.000905 , 10.59560940515 ],
[ 5.7488625 , 5.838555 , 12.95016852475 ],
[ 8.6326125 , 5.838555 , 12.95016852475 ],
[ 4.3069725 , 8.335965 , 12.95016852475 ],
[ 7.1907375 , 8.335965 , 12.95016852475 ],
[ 7.1907375 , 6.671025 , 14.66018439715 ],
[ 7.5971775 , 9.163875 , 16.53717151635 ],
[ 7.6306125 , 7.07118 , 16.62544219645 ],
[ 7.7716125 , 4.999095 , 17.08099515545 ],
[ 7.7615325 , 8.356965 , 17.14323979545 ],
[ 7.8641325 , 5.945415 , 17.45500763605 ],
[ 8.1154275 , 8.5434 , 18.49390958055 ],
[ 8.2241325 , 6.14085 , 18.80163151955 ],
[ 8.1996375 , 9.502425 , 18.84049551665 ],
[ 8.3453025 , 7.43991 , 19.35090156465 ],
[ 8.3952975 , 5.313585 , 19.37848372075 ],
[ 10.6930275 , 7.5312 , 20.46784272655 ],
[ 8.6974575 , 7.629105 , 20.78906397185 ],
[ 8.7963525 , 8.69124 , 21.03131233015 ],
[ 10.0186125 , 7.044675 , 21.06297929075 ],
[ 6.6569775 , 7.51299 , 21.56377632245 ],
[ 7.5273975 , 5.97462 , 21.64905147925 ],
[ 7.6306125 , 7.056435 , 21.75506188175 ],
[ 10.2633675 , 7.272105 , 22.02944403545 ],
[ 8.104216185865, 7.202124444235, 23.79450848656 ],
[ 6.662341185865, 6.369654444235, 25.50452435896 ],
[ 9.546091185865, 6.369654444235, 25.50452435896 ],
[ 5.220451185865, 8.867064444235, 25.50452435896 ],
[ 8.104216185865, 8.867064444235, 25.50452435896 ],
[ 6.662341185865, 8.034594444235, 27.85908347856 ],
[ 9.546091185865, 8.034594444235, 27.85908347856 ],
[ 5.220451185865, 10.532004444235, 27.85908347856 ],
[ 8.104216185865, 10.532004444235, 27.85908347856 ],
[ 8.104216185865, 7.202124444235, 30.21364259816 ],
[ 10.987981185865, 7.202124444235, 30.21364259816 ],
[ 6.662341185865, 9.699534444235, 30.21364259816 ],
[ 9.546091185865, 9.699534444235, 30.21364259816 ],
[ 6.662341185865, 6.369654444235, 32.56824062066 ],
[ 9.546091185865, 6.369654444235, 32.56824062066 ],
[ 5.220451185865, 8.867064444235, 32.56824062066 ],
[ 8.104216185865, 8.867064444235, 32.56824062066 ],
[ 6.662341185865, 8.034594444235, 34.92279974026 ],
[ 9.546091185865, 8.034594444235, 34.92279974026 ],
[ 5.220451185865, 10.532004444235, 34.92279974026 ],
[ 8.104216185865, 10.532004444235, 34.92279974026 ],
[ 8.104216185865, 7.202124444235, 37.27739776276 ],
[ 10.987981185865, 7.202124444235, 37.27739776276 ],
[ 6.662341185865, 9.699534444235, 37.27739776276 ],
[ 9.546091185865, 9.699534444235, 37.27739776276 ]]*Angstrom

# Set up configuration
central_region = BulkConfiguration(
bravais_lattice=central_region_lattice,
elements=central_region_elements,
cartesian_coordinates=central_region_coordinates
)

device_configuration = DeviceConfiguration(
central_region,
[left_electrode, right_electrode],
equivalent_electrode_lengths=[7.0637512743, 7.0637551646]*Angstrom,
transverse_electrode_repetitions=[[1, 1], [1, 1]],
)

# Add tags
device_configuration.addTags('Selection 0', [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25,
26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38,
39, 40, 41, 42])
device_configuration.addTags('Selection 1', [43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55,
56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67])

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
HydrogenBasis = OpenMXBasisSet(
element=PeriodicTable.Hydrogen,
filename="openmx/pao/H5.0.pao.zip",
atomic_species="s2p1",
hubbard_u=[0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/H_PBE13.upf.zip"),
)

CarbonBasis = OpenMXBasisSet(
element=PeriodicTable.Carbon,
filename="openmx/pao/C6.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/C_PBE13.upf.zip"),
)

NitrogenBasis = OpenMXBasisSet(
element=PeriodicTable.Nitrogen,
filename="openmx/pao/N6.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/N_PBE13.upf.zip"),
)

basis_set = [
HydrogenBasis,
CarbonBasis,
NitrogenBasis,
BasisGGAPseudoDojoSO.Gold_Medium,
]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE

#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
device_k_point_sampling = MonkhorstPackGrid(
nc=100,
force_timereversal=False,
)
device_numerical_accuracy_parameters = NumericalAccuracyParameters(
k_point_sampling=device_k_point_sampling,
exx_grid_cutoff=75.0*Hartree,
density_mesh_cutoff=75.0*Hartree,
)

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=device_numerical_accuracy_parameters,
)

device_configuration.setCalculator(calculator)

# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [
(0, 1.0, 0.0*Degrees, 0.0*Degrees),
(1, 1.0, 0.0*Degrees, 0.0*Degrees),
(2, 1.0, 0.0*Degrees, 0.0*Degrees),
(3, 1.0, 0.0*Degrees, 0.0*Degrees),
(4, 1.0, 0.0*Degrees, 0.0*Degrees),
(5, 1.0, 0.0*Degrees, 0.0*Degrees),
(6, 1.0, 0.0*Degrees, 0.0*Degrees),
(7, 1.0, 0.0*Degrees, 0.0*Degrees),
(8, 1.0, 0.0*Degrees, 0.0*Degrees),
(9, 1.0, 0.0*Degrees, 0.0*Degrees),
(10, 1.0, 0.0*Degrees, 0.0*Degrees),
(11, 1.0, 0.0*Degrees, 0.0*Degrees),
(12, 1.0, 0.0*Degrees, 0.0*Degrees),
(13, 1.0, 0.0*Degrees, 0.0*Degrees),
(14, 1.0, 0.0*Degrees, 0.0*Degrees),
(15, 1.0, 0.0*Degrees, 0.0*Degrees),
(16, 1.0, 0.0*Degrees, 0.0*Degrees),
(17, 1.0, 0.0*Degrees, 0.0*Degrees),
(18, 1.0, 0.0*Degrees, 0.0*Degrees),
(19, 1.0, 0.0*Degrees, 0.0*Degrees),
(20, 1.0, 0.0*Degrees, 0.0*Degrees),
(21, 1.0, 0.0*Degrees, 0.0*Degrees),
(22, 1.0, 0.0*Degrees, 0.0*Degrees),
(23, 1.0, 0.0*Degrees, 0.0*Degrees),
(24, 1.0, 0.0*Degrees, 0.0*Degrees),
(25, 0.0, 0.0*Degrees, 0.0*Degrees),
(26, 0.0, 0.0*Degrees, 0.0*Degrees),
(27, 0.0, 0.0*Degrees, 0.0*Degrees),
(28, 0.0, 0.0*Degrees, 0.0*Degrees),
(29, 0.0, 0.0*Degrees, 0.0*Degrees),
(30, 0.0, 0.0*Degrees, 0.0*Degrees),
(31, 0.0, 0.0*Degrees, 0.0*Degrees),
(32, 0.0, 0.0*Degrees, 0.0*Degrees),
(33, 0.0, 0.0*Degrees, 0.0*Degrees),
(34, 0.0, 0.0*Degrees, 0.0*Degrees),
(35, 0.0, 0.0*Degrees, 0.0*Degrees),
(36, 0.0, 0.0*Degrees, 0.0*Degrees),
(37, 0.0, 0.0*Degrees, 0.0*Degrees),
(38, 0.0, 0.0*Degrees, 0.0*Degrees),
(39, 0.0, 0.0*Degrees, 0.0*Degrees),
(40, 0.0, 0.0*Degrees, 0.0*Degrees),
(41, 0.0, 0.0*Degrees, 0.0*Degrees),
(42, 0.0, 0.0*Degrees, 0.0*Degrees),
(43, 1.0, 0.0*Degrees, 0.0*Degrees),
(44, 1.0, 0.0*Degrees, 0.0*Degrees),
(45, 1.0, 0.0*Degrees, 0.0*Degrees),
(46, 1.0, 0.0*Degrees, 0.0*Degrees),
(47, 1.0, 0.0*Degrees, 0.0*Degrees),
(48, 1.0, 0.0*Degrees, 0.0*Degrees),
(49, 1.0, 0.0*Degrees, 0.0*Degrees),
(50, 1.0, 0.0*Degrees, 0.0*Degrees),
(51, 1.0, 0.0*Degrees, 0.0*Degrees),
(52, 1.0, 0.0*Degrees, 0.0*Degrees),
(53, 1.0, 0.0*Degrees, 0.0*Degrees),
(54, 1.0, 0.0*Degrees, 0.0*Degrees),
(55, 1.0, 0.0*Degrees, 0.0*Degrees),
(56, 1.0, 0.0*Degrees, 0.0*Degrees),
(57, 1.0, 0.0*Degrees, 0.0*Degrees),
(58, 1.0, 0.0*Degrees, 0.0*Degrees),
(59, 1.0, 0.0*Degrees, 0.0*Degrees),
(60, 1.0, 0.0*Degrees, 0.0*Degrees),
(61, 1.0, 0.0*Degrees, 0.0*Degrees),
(62, 1.0, 0.0*Degrees, 0.0*Degrees),
(63, 1.0, 0.0*Degrees, 0.0*Degrees),
(64, 1.0, 0.0*Degrees, 0.0*Degrees),
(65, 1.0, 0.0*Degrees, 0.0*Degrees),
(66, 1.0, 0.0*Degrees, 0.0*Degrees),
(67, 1.0, 0.0*Degrees, 0.0*Degrees),
]
initial_spin = InitialSpin(scaled_spins=scaled_spins)

device_configuration.setCalculator(
calculator,
initial_spin=initial_spin,
)
device_configuration.update()
nlsave('iv-SOGGA-p-1.hdf5', device_configuration)
nlprint(device_configuration)

# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [0.000000, 0.200000, 0.400000, 0.600000, 0.800000, 1.000000,
1.200000, 1.400000, 1.600000, 1.800000, 2.000000]*Volt

kpoint_grid = KpointDensity(
density_a=2.38732414638*Angstrom,
density_c=0.0*Angstrom,
force_timereversal=False,
)

iv_curve = IVCurve(
configuration=device_configuration,
biases=biases,
energies=numpy.linspace(-2,2,101)*eV,
kpoints=kpoint_grid,
self_energy_calculator=RecursionSelfEnergy(),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
log_filename_prefix="ivcurve_"
)
nlsave('iv-SOGGA-p-1.hdf5', iv_curve)
nlprint(iv_curve)

guojunnan · « **Reply #3 on:** March 27, 2024, 09:31 »

Sorry.This colour may not be clear as I've just set it.
# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------

# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 7.0637512743]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold]

# Define coordinates
left_electrode_coordinates = [[ 7.1907375 , 6.671025 , 1.17729901125],
[ 10.0745025 , 6.671025 , 1.17729901125],
[ 5.7488625 , 9.168435 , 1.17729901125],
[ 8.6326275 , 9.168435 , 1.17729901125],
[ 5.7488625 , 7.503495 , 3.5318775823 ],
[ 8.6326125 , 7.503495 , 3.5318775823 ],
[ 4.3069725 , 10.000905 , 3.5318775823 ],
[ 7.1907375 , 10.000905 , 3.5318775823 ],
[ 5.7488625 , 5.838555 , 5.88645226305],
[ 8.6326125 , 5.838555 , 5.88645226305],
[ 4.3069725 , 8.335965 , 5.88645226305],
[ 7.1907375 , 8.335965 , 5.88645226305]]*Angstrom

# Set up configuration
left_electrode = BulkConfiguration(
bravais_lattice=left_electrode_lattice,
elements=left_electrode_elements,
cartesian_coordinates=left_electrode_coordinates
)

# -------------------------------------------------------------
# Right Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 7.063755164599996]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
right_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold]

# Define coordinates
right_electrode_coordinates = [[ 6.662341185865, 6.369654444235, 1.17729901125 ],
[ 9.546091185865, 6.369654444235, 1.17729901125 ],
[ 5.220451185865, 8.867064444235, 1.17729901125 ],
[ 8.104216185865, 8.867064444235, 1.17729901125 ],
[ 6.662341185865, 8.034594444235, 3.53185813085 ],
[ 9.546091185865, 8.034594444235, 3.53185813085 ],
[ 5.220451185865, 10.532004444235, 3.53185813085 ],
[ 8.104216185865, 10.532004444235, 3.53185813085 ],
[ 8.104216185865, 7.202124444235, 5.88645615335 ],
[ 10.987981185865, 7.202124444235, 5.88645615335 ],
[ 6.662341185865, 9.699534444235, 5.88645615335 ],
[ 9.546091185865, 9.699534444235, 5.88645615335 ]]*Angstrom

# Set up configuration
right_electrode = BulkConfiguration(
bravais_lattice=right_electrode_lattice,
elements=right_electrode_elements,
cartesian_coordinates=right_electrode_coordinates
)

# -------------------------------------------------------------
# Central Region
# -------------------------------------------------------------

# Set up lattice
vector_a = [15.0, 0.0, 0.0]*Angstrom
vector_b = [9.18485099360515e-16, 15.0, 0.0]*Angstrom
vector_c = [3.061616997868383e-15, 3.061616997868383e-15, 38.454696774010465]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
central_region_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Hydrogen, Carbon, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Hydrogen, Carbon, Hydrogen, Hydrogen, Carbon,
Hydrogen, Nitrogen, Hydrogen, Hydrogen, Carbon, Hydrogen, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
Gold, Gold]

# Define coordinates
central_region_coordinates = [[ 7.1907375 , 6.671025 , 1.17729901125 ],
[ 10.0745025 , 6.671025 , 1.17729901125 ],
[ 5.7488625 , 9.168435 , 1.17729901125 ],
[ 8.6326275 , 9.168435 , 1.17729901125 ],
[ 5.7488625 , 7.503495 , 3.5318775823 ],
[ 8.6326125 , 7.503495 , 3.5318775823 ],
[ 4.3069725 , 10.000905 , 3.5318775823 ],
[ 7.1907375 , 10.000905 , 3.5318775823 ],
[ 5.7488625 , 5.838555 , 5.88645226305 ],
[ 8.6326125 , 5.838555 , 5.88645226305 ],
[ 4.3069725 , 8.335965 , 5.88645226305 ],
[ 7.1907375 , 8.335965 , 5.88645226305 ],
[ 7.1907375 , 6.671025 , 8.24105028555 ],
[ 10.0745025 , 6.671025 , 8.24105028555 ],
[ 5.7488625 , 9.168435 , 8.24105028555 ],
[ 8.6326275 , 9.168435 , 8.24105028555 ],
[ 5.7488625 , 7.503495 , 10.59560940515 ],
[ 8.6326125 , 7.503495 , 10.59560940515 ],
[ 4.3069725 , 10.000905 , 10.59560940515 ],
[ 7.1907375 , 10.000905 , 10.59560940515 ],
[ 5.7488625 , 5.838555 , 12.95016852475 ],
[ 8.6326125 , 5.838555 , 12.95016852475 ],
[ 4.3069725 , 8.335965 , 12.95016852475 ],
[ 7.1907375 , 8.335965 , 12.95016852475 ],
[ 7.1907375 , 6.671025 , 14.66018439715 ],
[ 7.5971775 , 9.163875 , 16.53717151635 ],
[ 7.6306125 , 7.07118 , 16.62544219645 ],
[ 7.7716125 , 4.999095 , 17.08099515545 ],
[ 7.7615325 , 8.356965 , 17.14323979545 ],
[ 7.8641325 , 5.945415 , 17.45500763605 ],
[ 8.1154275 , 8.5434 , 18.49390958055 ],
[ 8.2241325 , 6.14085 , 18.80163151955 ],
[ 8.1996375 , 9.502425 , 18.84049551665 ],
[ 8.3453025 , 7.43991 , 19.35090156465 ],
[ 8.3952975 , 5.313585 , 19.37848372075 ],
[ 10.6930275 , 7.5312 , 20.46784272655 ],
[ 8.6974575 , 7.629105 , 20.78906397185 ],
[ 8.7963525 , 8.69124 , 21.03131233015 ],
[ 10.0186125 , 7.044675 , 21.06297929075 ],
[ 6.6569775 , 7.51299 , 21.56377632245 ],
[ 7.5273975 , 5.97462 , 21.64905147925 ],
[ 7.6306125 , 7.056435 , 21.75506188175 ],
[ 10.2633675 , 7.272105 , 22.02944403545 ],
[ 8.104216185865, 7.202124444235, 23.79450848656 ],
[ 6.662341185865, 6.369654444235, 25.50452435896 ],
[ 9.546091185865, 6.369654444235, 25.50452435896 ],
[ 5.220451185865, 8.867064444235, 25.50452435896 ],
[ 8.104216185865, 8.867064444235, 25.50452435896 ],
[ 6.662341185865, 8.034594444235, 27.85908347856 ],
[ 9.546091185865, 8.034594444235, 27.85908347856 ],
[ 5.220451185865, 10.532004444235, 27.85908347856 ],
[ 8.104216185865, 10.532004444235, 27.85908347856 ],
[ 8.104216185865, 7.202124444235, 30.21364259816 ],
[ 10.987981185865, 7.202124444235, 30.21364259816 ],
[ 6.662341185865, 9.699534444235, 30.21364259816 ],
[ 9.546091185865, 9.699534444235, 30.21364259816 ],
[ 6.662341185865, 6.369654444235, 32.56824062066 ],
[ 9.546091185865, 6.369654444235, 32.56824062066 ],
[ 5.220451185865, 8.867064444235, 32.56824062066 ],
[ 8.104216185865, 8.867064444235, 32.56824062066 ],
[ 6.662341185865, 8.034594444235, 34.92279974026 ],
[ 9.546091185865, 8.034594444235, 34.92279974026 ],
[ 5.220451185865, 10.532004444235, 34.92279974026 ],
[ 8.104216185865, 10.532004444235, 34.92279974026 ],
[ 8.104216185865, 7.202124444235, 37.27739776276 ],
[ 10.987981185865, 7.202124444235, 37.27739776276 ],
[ 6.662341185865, 9.699534444235, 37.27739776276 ],
[ 9.546091185865, 9.699534444235, 37.27739776276 ]]*Angstrom

# Set up configuration
central_region = BulkConfiguration(
bravais_lattice=central_region_lattice,
elements=central_region_elements,
cartesian_coordinates=central_region_coordinates
)

device_configuration = DeviceConfiguration(
central_region,
[left_electrode, right_electrode],
equivalent_electrode_lengths=[7.0637512743, 7.0637551646]*Angstrom,
transverse_electrode_repetitions=[[1, 1], [1, 1]],
)

# Add tags
device_configuration.addTags('Selection 0', [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25,
26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38,
39, 40, 41, 42])
device_configuration.addTags('Selection 1', [43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55,
56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67])

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
HydrogenBasis = OpenMXBasisSet(
element=PeriodicTable.Hydrogen,
filename="openmx/pao/H5.0.pao.zip",
atomic_species="s2p1",
hubbard_u=[0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/H_PBE13.upf.zip"),
)

CarbonBasis = OpenMXBasisSet(
element=PeriodicTable.Carbon,
filename="openmx/pao/C6.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/C_PBE13.upf.zip"),
)

NitrogenBasis = OpenMXBasisSet(
element=PeriodicTable.Nitrogen,
filename="openmx/pao/N6.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/N_PBE13.upf.zip"),
)

basis_set = [
HydrogenBasis,
CarbonBasis,
NitrogenBasis,
BasisGGAPseudoDojoSO.Gold_Medium,
]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE

#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
device_k_point_sampling = MonkhorstPackGrid(
nc=100,
force_timereversal=False,
)
device_numerical_accuracy_parameters = NumericalAccuracyParameters(
k_point_sampling=device_k_point_sampling,
exx_grid_cutoff=75.0*Hartree,
density_mesh_cutoff=75.0*Hartree,
)

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=device_numerical_accuracy_parameters,
)

device_configuration.setCalculator(calculator)

# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [
(0, 1.0, 0.0*Degrees, 0.0*Degrees),
(1, 1.0, 0.0*Degrees, 0.0*Degrees),
(2, 1.0, 0.0*Degrees, 0.0*Degrees),
(3, 1.0, 0.0*Degrees, 0.0*Degrees),
(4, 1.0, 0.0*Degrees, 0.0*Degrees),
(5, 1.0, 0.0*Degrees, 0.0*Degrees),
(6, 1.0, 0.0*Degrees, 0.0*Degrees),
(7, 1.0, 0.0*Degrees, 0.0*Degrees),
(8, 1.0, 0.0*Degrees, 0.0*Degrees),
(9, 1.0, 0.0*Degrees, 0.0*Degrees),
(10, 1.0, 0.0*Degrees, 0.0*Degrees),
(11, 1.0, 0.0*Degrees, 0.0*Degrees),
(12, 1.0, 0.0*Degrees, 0.0*Degrees),
(13, 1.0, 0.0*Degrees, 0.0*Degrees),
(14, 1.0, 0.0*Degrees, 0.0*Degrees),
(15, 1.0, 0.0*Degrees, 0.0*Degrees),
(16, 1.0, 0.0*Degrees, 0.0*Degrees),
(17, 1.0, 0.0*Degrees, 0.0*Degrees),
(18, 1.0, 0.0*Degrees, 0.0*Degrees),
(19, 1.0, 0.0*Degrees, 0.0*Degrees),
(20, 1.0, 0.0*Degrees, 0.0*Degrees),
(21, 1.0, 0.0*Degrees, 0.0*Degrees),
(22, 1.0, 0.0*Degrees, 0.0*Degrees),
(23, 1.0, 0.0*Degrees, 0.0*Degrees),
(24, 1.0, 0.0*Degrees, 0.0*Degrees),
(25, 0.0, 0.0*Degrees, 0.0*Degrees),
(26, 0.0, 0.0*Degrees, 0.0*Degrees),
(27, 0.0, 0.0*Degrees, 0.0*Degrees),
(28, 0.0, 0.0*Degrees, 0.0*Degrees),
(29, 0.0, 0.0*Degrees, 0.0*Degrees),
(30, 0.0, 0.0*Degrees, 0.0*Degrees),
(31, 0.0, 0.0*Degrees, 0.0*Degrees),
(32, 0.0, 0.0*Degrees, 0.0*Degrees),
(33, 0.0, 0.0*Degrees, 0.0*Degrees),
(34, 0.0, 0.0*Degrees, 0.0*Degrees),
(35, 0.0, 0.0*Degrees, 0.0*Degrees),
(36, 0.0, 0.0*Degrees, 0.0*Degrees),
(37, 0.0, 0.0*Degrees, 0.0*Degrees),
(38, 0.0, 0.0*Degrees, 0.0*Degrees),
(39, 0.0, 0.0*Degrees, 0.0*Degrees),
(40, 0.0, 0.0*Degrees, 0.0*Degrees),
(41, 0.0, 0.0*Degrees, 0.0*Degrees),
(42, 0.0, 0.0*Degrees, 0.0*Degrees),
(43, 1.0, 0.0*Degrees, 0.0*Degrees),
(44, 1.0, 0.0*Degrees, 0.0*Degrees),
(45, 1.0, 0.0*Degrees, 0.0*Degrees),
(46, 1.0, 0.0*Degrees, 0.0*Degrees),
(47, 1.0, 0.0*Degrees, 0.0*Degrees),
(48, 1.0, 0.0*Degrees, 0.0*Degrees),
(49, 1.0, 0.0*Degrees, 0.0*Degrees),
(50, 1.0, 0.0*Degrees, 0.0*Degrees),
(51, 1.0, 0.0*Degrees, 0.0*Degrees),
(52, 1.0, 0.0*Degrees, 0.0*Degrees),
(53, 1.0, 0.0*Degrees, 0.0*Degrees),
(54, 1.0, 0.0*Degrees, 0.0*Degrees),
(55, 1.0, 0.0*Degrees, 0.0*Degrees),
(56, 1.0, 0.0*Degrees, 0.0*Degrees),
(57, 1.0, 0.0*Degrees, 0.0*Degrees),
(58, 1.0, 0.0*Degrees, 0.0*Degrees),
(59, 1.0, 0.0*Degrees, 0.0*Degrees),
(60, 1.0, 0.0*Degrees, 0.0*Degrees),
(61, 1.0, 0.0*Degrees, 0.0*Degrees),
(62, 1.0, 0.0*Degrees, 0.0*Degrees),
(63, 1.0, 0.0*Degrees, 0.0*Degrees),
(64, 1.0, 0.0*Degrees, 0.0*Degrees),
(65, 1.0, 0.0*Degrees, 0.0*Degrees),
(66, 1.0, 0.0*Degrees, 0.0*Degrees),
(67, 1.0, 0.0*Degrees, 0.0*Degrees),
]
initial_spin = InitialSpin(scaled_spins=scaled_spins)

device_configuration.setCalculator(
calculator,
initial_spin=initial_spin,
)
device_configuration.update()
nlsave('iv-SOGGA-p-1.hdf5', device_configuration)
nlprint(device_configuration)

# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [0.000000, 0.200000, 0.400000, 0.600000, 0.800000, 1.000000,
1.200000, 1.400000, 1.600000, 1.800000, 2.000000]*Volt

kpoint_grid = KpointDensity(
density_a=2.38732414638*Angstrom,
density_c=0.0*Angstrom,
force_timereversal=False,
)

iv_curve = IVCurve(
configuration=device_configuration,
biases=biases,
energies=numpy.linspace(-2,2,101)*eV,
kpoints=kpoint_grid,
self_energy_calculator=RecursionSelfEnergy(),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
log_filename_prefix="ivcurve_"
)
nlsave('iv-SOGGA-p-1.hdf5', iv_curve)
nlprint(iv_curve)

Anders Blom · « **Reply #4 on:** March 27, 2024, 22:38 »

I don't think you need a script, actually. If you open the IV curve in the GUI (NanoLab) you should be able to change the curves to show any spin component.

QuantumATK Forum

News:

Author Topic: How to calculate the current after introducing spin-orbit coupling? (Read 4298 times)

guojunnan

How to calculate the current after introducing spin-orbit coupling?

Anders Blom

Re: How to calculate the current after introducing spin-orbit coupling?

guojunnan

Re: How to calculate the current after introducing spin-orbit coupling?

guojunnan

Re: How to calculate the current after introducing spin-orbit coupling?

Anders Blom

Re: How to calculate the current after introducing spin-orbit coupling?