QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: bina on October 28, 2014, 07:24
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When i am running this program
(http://# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
# Set up lattice
lattice = SimpleOrthorhombic(5.4043*Angstrom, 5.4224*Angstrom, 7.651*Angstrom)
# Define elements
elements = [Calcium, Calcium, Calcium, Calcium, Titanium, Titanium, Titanium,
Titanium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen,
Oxygen, Oxygen, Oxygen, Oxygen, Oxygen]
# Define coordinates
fractional_coordinates = [[ 0.9916, 0.0123, 0.25 ],
[ 0.0084, 0.9877, 0.75 ],
[ 0.4916, 0.4877, 0.75 ],
[ 0.5084, 0.5123, 0.25 ],
[ 0.5 , 0. , 0. ],
[ 0.5 , 0. , 0.5 ],
[ 0. , 0.5 , 0.5 ],
[ 0. , 0.5 , 0. ],
[ 0.0586, 0.4687, 0.25 ],
[ 0.9414, 0.5313, 0.75 ],
[ 0.5586, 0.0313, 0.75 ],
[ 0.4414, 0.9687, 0.25 ],
[ 0.713 , 0.288 , 0.0371],
[ 0.713 , 0.288 , 0.4629],
[ 0.287 , 0.712 , 0.5371],
[ 0.213 , 0.212 , 0.5371],
[ 0.787 , 0.788 , 0.4629],
[ 0.787 , 0.788 , 0.0371],
[ 0.213 , 0.212 , 0.9629],
[ 0.287 , 0.712 , 0.9629]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
GGABasis.Oxygen_DoubleZetaPolarized,
GGABasis.Calcium_DoubleZetaPolarized,
GGABasis.Titanium_DoubleZetaPolarized,
]
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = GGA.RPBE
numerical_accuracy_parameters = NumericalAccuracyParameters(
electron_temperature=350.0*Kelvin,
)
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('CTO3501.nc', bulk_configuration)
# -------------------------------------------------------------
# Optical spectrum
# -------------------------------------------------------------
optical_spectrum = OpticalSpectrum(
configuration=bulk_configuration,
kpoints=MonkhorstPackGrid(11,11,11),
energies=numpy.linspace(0,5,101)*eV,
broadening=0.1*eV,
bands_below_fermi_level=4,
bands_above_fermi_level=4,
)
nlsave('CTO3501.nc', optical_spectrum)
# -------------------------------------------------------------
# Phonon bandstructure
# -------------------------------------------------------------
phonon_bandstructure = PhononBandstructure(
configuration=bulk_configuration,
route=['Y', 'G', 'X', 'S', 'R', 'U', 'X', 'S', 'Y', 'T', 'Z', 'G', 'U', 'Z'],
points_per_segment=20,
number_of_bands=All
)
nlsave('CTO3501.nc', bulk_configuration)
nlsave('CTO3501.nc', phonon_bandstructure)
# -------------------------------------------------------------
# Phonon density of states
# -------------------------------------------------------------
phonon_density_of_states = PhononDensityOfStates(
configuration=bulk_configuration,
qpoints=MonkhorstPackGrid(1,1,1),
number_of_bands=None,
)
nlsave('CTO3501.nc', bulk_configuration)
nlsave('CTO3501.nc', phonon_density_of_states)
nlprint(phonon_density_of_states)
# -------------------------------------------------------------
# Elastic constants
# -------------------------------------------------------------
elastic_constants = ElasticConstants(
bulk_configuration,
optimizer=LBFGS(),
max_forces=0.005*eV/Angstrom,
max_steps=200,
max_step_length=0.5*Angstrom,
scf_restart_step_length=0.1*Angstrom,
eta_max=0.002,
n_eta=3,
enable_symmetry=True,
fit_order=1
)
nlsave('CTO3501.nc', elastic_constants)
nlprint(elastic_constants))
It shows the message which is shown below
This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.
Please help me to resolve this problem as soon as possible
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Such problems have been reported by users. Mostly, the computer memory is run out of because of the setup (system size or other key parameters: numbers of bands, size of k-grid, cut-off and so) in the simulations. Please post your input script file.