Hi all,
I have read the tutorial:
http://docs.quantumatk.com/tutorials/tamr_ldos/tamr_ldos.html#stm-simulations-of-tunneling-anisotropic-magneto-resistance-tamr. This is new for QuantumATK S-2021.06.
The script W8_Fe2_Co.py in the tutorial can not run in 2018 version. Is it possible to modify the script to run in 2018 version? If possible, how can I modify it?
The original script of W8_Fe2_Co.py in 2021 version is:
# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------
angles = [(0,0), (90, 150)]
for (theta, phi) in angles:
filename = 'W8-Fe2-Co-2x2-theta_{}-phi_{}.hdf5'.format(theta, phi)
# Set up lattice
vector_a = [5.482287216117011, 0.0, 0.0]*Angstrom
vector_b = [-1.827429072039004, 5.168749955904878, 0.0]*Angstrom
vector_c = [0.0, 0.0, 44.9670510707337]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
elements = [Tungsten, Tungsten, Tungsten, Tungsten, Tungsten, Tungsten,
Tungsten, Tungsten, Tungsten, Tungsten, Tungsten, Tungsten,
Tungsten, Tungsten, Tungsten, Tungsten, Tungsten, Tungsten,
Tungsten, Tungsten, Tungsten, Tungsten, Tungsten, Tungsten,
Tungsten, Tungsten, Tungsten, Tungsten, Tungsten, Tungsten,
Tungsten, Tungsten, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron,
Cobalt]
# Define coordinates
fractional_coordinates = [[ 0.25 , 0.25 , 0.30118631364 ],
[ 0.25 , 0.75 , 0.301186278457],
[ 0.75 , 0.25 , 0.301186278457],
[ 0.75 , 0.75 , 0.301186242332],
[-0.000000998907, -0.000000998907, 0.350454016187],
[-0.000000503015, 0.500000503015, 0.350454015157],
[ 0.500000503015, -0.000000503015, 0.350454015157],
[ 0.500000998907, 0.500000998907, 0.350454016187],
[ 0.25 , 0.25 , 0.400260701577],
[ 0.25 , 0.75 , 0.400261649879],
[ 0.75 , 0.25 , 0.400261649879],
[ 0.75 , 0.75 , 0.400262571411],
[ 0.000013667016, 0.000013667016, 0.450062461809],
[ 0.000006758676, 0.499993241324, 0.450062741191],
[ 0.499993241324, 0.000006758676, 0.450062741191],
[ 0.499986332984, 0.499986332984, 0.450062461809],
[ 0.25 , 0.25 , 0.499890596355],
[ 0.25 , 0.75 , 0.49988412114 ],
[ 0.75 , 0.25 , 0.49988412114 ],
[ 0.75 , 0.75 , 0.499873815331],
[-0.000133552734, -0.000133552734, 0.54969793658 ],
[-0.000065862576, 0.500065862576, 0.549705930495],
[ 0.500065862576, -0.000065862576, 0.549705930495],
[ 0.500133552734, 0.500133552734, 0.54969793658 ],
[ 0.25 , 0.25 , 0.599373131644],
[ 0.25 , 0.75 , 0.599538357583],
[ 0.75 , 0.25 , 0.599538357583],
[ 0.75 , 0.75 , 0.599633530735],
[ 0.003412645763, 0.003412645763, 0.649063001825],
[-0.000133957938, 0.500133957938, 0.649263802117],
[ 0.500133957938, -0.000133957938, 0.649263802117],
[ 0.496587354237, 0.496587354237, 0.649063001825],
[ 0.25 , 0.25 , 0.696649707841],
[ 0.25 , 0.75 , 0.694517503389],
[ 0.75 , 0.25 , 0.694517503389],
[ 0.75 , 0.75 , 0.691660105602],
[-0.043518053127, -0.043518053127, 0.734575517354],
[ 0.012602780483, 0.487397219517, 0.735779056149],
[ 0.487397219517, 0.012602780483, 0.735779056149],
[ 0.543518053127, 0.543518053127, 0.734575517354],
[ 0.25 , 0.25 , 0.763611260037]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# Add tags
bulk_configuration.addTags('molecule0_Co', [40])
bulk_configuration.addTags('substrate', [ 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])
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
BasisGGAPseudoDojoSO.Iron_Medium,
BasisGGAPseudoDojoSO.Cobalt_Medium,
BasisGGAPseudoDojoSO.Tungsten_Medium,
]
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE
k_point_sampling = KpointDensity(
density_a=7.0*Angstrom,
density_c=0.0*Angstrom,
force_timereversal=False,
)
numerical_accuracy_parameters = NumericalAccuracyParameters(
density_mesh_cutoff=120.0*Hartree,
k_point_sampling=k_point_sampling,
)
calculator = LCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=numerical_accuracy_parameters,
)
bulk_configuration.setCalculator(calculator)
# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [(i, 1.0, theta*Degrees, phi*Degrees) for i in range(len(bulk_configuration))]
initial_spin = InitialSpin(scaled_spins=scaled_spins)
bulk_configuration.setCalculator(
calculator,
initial_spin=initial_spin,
)
bulk_configuration.update()
nlsave(filename, bulk_configuration)
nlprint(bulk_configuration)
# -------------------------------------------------------------
# Local Density Of States
# -------------------------------------------------------------
kpoints = KpointDensity(
density_a=17.0*Angstrom,
density_c=0.0*Angstrom,
force_timereversal=False,
)
local_density_of_states = LocalDensityOfStates(
configuration=bulk_configuration,
kpoints=kpoints,
energies=numpy.linspace(-0.2, 0.8, 41)*eV,
band_indices=All,
energy_zero_parameter=FermiLevel,
spectrum_method=GaussianBroadening(0.025*eV),
density_mesh_cutoff=30*Hartree,
)
nlsave(filename, local_density_of_states)
# -------------------------------------------------------------
# Mulliken Population
# -------------------------------------------------------------
mulliken_population = MullikenPopulation(bulk_configuration)
nlsave(filename, mulliken_population)
nlprint(mulliken_population)
