) and tried to apply different Hubbard U parameters for same kind of aotms which hold different positions. Here, let me take CoO as an example.
The model in the input file shown below contains two cobalt ions and two oxygen anions.
# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
# Set up lattice
lattice = Rhombohedral(5.06138065551*Angstrom, 33.5573097619*Degrees)
# Define elements
elements = [Cobalt, Cobalt, Oxygen, Oxygen]
# Define coordinates
fractional_coordinates = [[ 0.002, 0.002, -0.006],
[ 0.502, 0.502, 0.494],
[ 0.25 , 0.25 , 0.25 ],
[ 0.75 , 0.75 , 0.75 ]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# Add tags
bulk_configuration.addTags('cobalt1', [1])
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
cobalt_3d = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
radial_cutoff_radius=4.07498342334*Bohr,
confinement_start_radius=3.25998673867*Bohr,
additional_charge=0,
confinement_strength=24.5399771266*Hartree,
confinement_power=1,
radial_step_size=0.001*Bohr,
)
cobalt_3d_split = AnalyticalSplit(cobalt_3d, split_norm=0.15)
cobalt_4s = ConfinedOrbital(
principal_quantum_number=4,
angular_momentum=0,
radial_cutoff_radius=6.93481368132*Bohr,
confinement_start_radius=5.54785094506*Bohr,
additional_charge=0,
confinement_strength=14.4199980844*Hartree,
confinement_power=1,
radial_step_size=0.001*Bohr,
)
cobalt_4s_polarization = PolarizationOrbital(cobalt_4s)
cobalt_4s_split = AnalyticalSplit(cobalt_4s, split_norm=0.15)
CobaltBasis = BasisSet(
element=PeriodicTable.Cobalt,
orbitals=[ cobalt_3d , cobalt_4s , cobalt_3d_split , cobalt_4s_split , cobalt_4s_polarization ],
occupations=[ 7.0 , 2.0 , 0.0 , 0.0 , 0.0],
hubbard_u=[ 4.1 , 0.0 , 4.1 , 0.0 , 0.0]*eV,
filling_method=SphericalSymmetric,
pseudopotential=NormConservingPseudoPotential("normconserving/CO.GGAPBE.zip"),
)
cobalt_tag1_3d = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
radial_cutoff_radius=4.07498342334*Bohr,
confinement_start_radius=3.25998673867*Bohr,
additional_charge=0,
confinement_strength=24.5399771266*Hartree,
confinement_power=1,
radial_step_size=0.001*Bohr,
)
cobalt_tag1_3d_split = AnalyticalSplit(cobalt_tag1_3d, split_norm=0.15)
cobalt_tag1_4s = ConfinedOrbital(
principal_quantum_number=4,
angular_momentum=0,
radial_cutoff_radius=6.93481368132*Bohr,
confinement_start_radius=5.54785094506*Bohr,
additional_charge=0,
confinement_strength=14.4199980844*Hartree,
confinement_power=1,
radial_step_size=0.001*Bohr,
)
cobalt_tag1_4s_polarization = PolarizationOrbital(cobalt_tag1_4s)
cobalt_tag1_4s_split = AnalyticalSplit(cobalt_tag1_4s, split_norm=0.15)
Tag1_CobaltBasis = BasisSet(
element=PeriodicTable.Cobalt,
orbitals=[ cobalt_tag1_3d , cobalt_tag1_4s , cobalt_tag1_3d_split , cobalt_tag1_4s_split , cobalt_tag1_4s_polarization ],
occupations=[ 7.0 , 2.0 , 0.0 , 0.0 , 0.0],
hubbard_u=[ 3.1 , 0.0 , 3.1 , 0.0 , 0.0]*eV,
filling_method=SphericalSymmetric,
pseudopotential=NormConservingPseudoPotential("normconserving/CO.GGAPBE.zip"),
)
basis_set = [
GGABasis.Oxygen_DoubleZetaPolarized,
CobaltBasis,
('cobalt1', Tag1_CobaltBasis ),
]
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SGGAU.PBE
numerical_accuracy_parameters = NumericalAccuracyParameters(
k_point_sampling=(3, 3, 3),
density_mesh_cutoff=80.0*Hartree,
)
iteration_control_parameters = IterationControlParameters(
damping_factor=0.3,
max_steps=200,
tolerance=0.0002,
number_of_history_steps=22,
)
calculator = LCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=numerical_accuracy_parameters,
iteration_control_parameters=iteration_control_parameters,
)
bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('differentu.nc', bulk_configuration)
# -------------------------------------------------------------
# Mulliken population
# -------------------------------------------------------------
mulliken_population = MullikenPopulation(bulk_configuration)
nlsave('differentu.nc', mulliken_population)
nlprint(mulliken_population)
# -------------------------------------------------------------
# Density of states
# -------------------------------------------------------------
density_of_states = DensityOfStates(
configuration=bulk_configuration,
kpoints=MonkhorstPackGrid(5,5,5),
energy_zero_parameter=FermiLevel,
bands_above_fermi_level=None,
)
nlsave('differentu.nc', density_of_states)
nlprint(density_of_states)
I applied different U values for the two Co, with first one was 3.1 and second one 4.1 as presented in the input file. However, it failed with these errors:
Note: Here, VNL-13.8.1 and VNL-2014.3 were both tested.
I think this is caused by the Tag lines in the py files. After removing the lines, it can run. Hope experts in Quantumwise can help give a solution. Thank you in advance!
