sir here is my script...i have an other question if i reduce the unit cell size then is their any change on the stability...
?
# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 18.0594922152, 0.0]*Angstrom
vector_c = [0.0, 0.0, 8.52516]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Hydrogen, Hydrogen,
Hydrogen, Hydrogen]
# Define coordinates
cartesian_coordinates = [[ 5. , 5.95349397, 2.84172 ],
[ 5. , 7.18399482, 3.55215 ],
[ 5. , 5.95349397, 1.42086 ],
[ 5. , 8.41449568, 2.84172 ],
[ 5. , 9.64499654, 3.55215 ],
[ 5. , 7.18399482, 0.71043 ],
[ 5. , 8.41449568, 1.42086 ],
[ 5. , 10.87549739, 2.84172 ],
[ 5. , 12.10599825, 3.55215 ],
[ 5. , 9.64499654, 0.71043 ],
[ 5. , 10.87549739, 1.42086 ],
[ 5. , 12.10599825, 0.71043 ],
[ 5. , 5. , 3.39222 ],
[ 5. , 5. , 0.87036 ],
[ 5. , 13.05949222, 3.00165 ],
[ 5. , 13.05949222, 1.26093 ],
[ 5. , 5.95349397, 7.1043 ],
[ 5. , 7.18399482, 7.81473 ],
[ 5. , 5.95349397, 5.68344 ],
[ 5. , 8.41449568, 7.1043 ],
[ 5. , 9.64499654, 7.81473 ],
[ 5. , 7.18399482, 4.97301 ],
[ 5. , 8.41449568, 5.68344 ],
[ 5. , 10.87549739, 7.1043 ],
[ 5. , 12.10599825, 7.81473 ],
[ 5. , 9.64499654, 4.97301 ],
[ 5. , 10.87549739, 5.68344 ],
[ 5. , 12.10599825, 4.97301 ],
[ 5. , 5. , 7.6548 ],
[ 5. , 5. , 5.13294 ],
[ 5. , 13.05949222, 7.26423 ],
[ 5. , 13.05949222, 5.52351 ]]*Angstrom
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
cartesian_coordinates=cartesian_coordinates
)
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
calculator = LCAOCalculator()
bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('analysis.nc', bulk_configuration)
bulk_configuration = OptimizeGeometry(
bulk_configuration,
maximum_forces=0.05*eV/Ang,
maximum_stress=0.05*eV/Ang**3,
trajectory_filename=None,
)
nlsave('analysis.nc', bulk_configuration)
nlprint(bulk_configuration)