Author Topic: VCA methods to set Cs2AgBi_xSb_1-xBr6  (Read 98 times)

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Offline abdulmutta

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VCA methods to set Cs2AgBi_xSb_1-xBr6
« on: October 21, 2022, 06:29 »
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)

Offline filipr

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Re: VCA methods to set Cs2AgBi_xSb_1-xBr6
« Reply #1 on: October 25, 2022, 13:58 »
In QuantumATK Cesium is called "Caesium", so the basis set name should be "BasisGGASG15.Caesium_Medium"

Offline Anders Blom

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Re: VCA methods to set Cs2AgBi_xSb_1-xBr6
« Reply #2 on: October 26, 2022, 06:55 »
Just to clarify, we do support alternative spellings of various elements, so actually Cesium works in an element list, but these aliases are not implemented for things like basis set names.