Dear Sir
I need to set for VCA methods with Cs2AgBi_xSb_1-xBr6, which is a basis set to try in the tutorial
VirtualCrystalBasis = VirtualCrystalBasisSet([BasisGGASG15.Bismuth_Medium,BasisGGASG15.Antimony_Medium], x=x)
basis_set = [
VirtualCrystalBasis,
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
]
I got an error see below
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
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+------------------------------------------------------------------------------+
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
x_range [0. 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1. ]
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
[0x7FF80B7EACF0] ANOMALY: meaningless REX prefix used
Traceback (most recent call last):
File "vca2.py", line 50, in <module>
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
AttributeError: '_BasisGGASG15' object has no attribute 'Cesium_Medium'
How can Solve it?
Thank you
Abdulmutta
VCA.py
# -*- coding: utf-8 -*-
x_range = numpy.linspace(0, 1.0, 11)
print('x_range', x_range)
for x in x_range:
filename = 'cabb-x%i.hdf5' % (x*100)
# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------
# Set up lattice
lattice = Triclinic(8.12345201*Angstrom, 8.12345201*Angstrom, 8.12345201*Angstrom, 60.0*Degrees, 60.0*Degrees, 60.0*Degrees)
# Define elements
elements = [Caesium, Caesium, Silver, Bismuth, Bromine, Bromine, Bromine,
Bromine, Bromine, Bromine]
# Define coordinates
fractional_coordinates = [[ 0.75 , 0.75 , 0.75 ],
[ 0.25 , 0.25 , 0.25 ],
[ 0.5 , 0.5 , 0.5 ],
[ 0. , 0. , 0. ],
[ 0.749194, 0.250806, 0.250806],
[ 0.250806, 0.250806, 0.749194],
[ 0.250806, 0.749194, 0.749194],
[ 0.250806, 0.749194, 0.250806],
[ 0.749194, 0.250806, 0.749194],
[ 0.749194, 0.749194, 0.250806]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
VirtualCrystalBasis = VirtualCrystalBasisSet([BasisGGASG15.Bismuth_Medium,BasisGGASG15.Antimony_Medium], x=x)
basis_set = [
VirtualCrystalBasis,
BasisGGASG15.Cesium_Medium,Silver_Medium,Bromine_Medium,
]
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = GGA.PBES
k_point_sampling = MonkhorstPackGrid(
na=4,
nb=4,
nc=4,
)
numerical_accuracy_parameters = NumericalAccuracyParameters(
density_mesh_cutoff=80.0*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)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave(filename, bulk_configuration)
# -------------------------------------------------------------
# Optimize Geometry
# -------------------------------------------------------------
constraints = [BravaisLatticeConstraint()]
bulk_configuration = OptimizeGeometry(
bulk_configuration,
max_forces=0.05*eV/Ang,
max_stress=0.1*GPa,
max_steps=200,
max_step_length=0.2*Ang,
constraints=constraints,
trajectory_filename='None',
optimizer_method=LBFGS(),
constrain_bravais_lattice=True,
)
nlsave(filename, bulk_configuration)
nlprint(bulk_configuration)
# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
configuration=bulk_configuration,
route=['Y', 'G', 'X', 'V', 'U', 'R', 'Z', 'T'],
points_per_segment=20,
bands_above_fermi_level=All,
method=Full,
)
nlsave(filename, bandstructure)
