Thanks for replyand effort.Please find attached script.Each time I find eigenstate 0 and1 in result browser whatever I give quantum no .
Thanking you
with regards
from ATK.KohnSham import *
from ATK.MPI import processIsMaster
# Generate time stamp
if processIsMaster():
import platform, time
print '#',time.ctime()
print '#',platform.node(),platform.platform()+'\n'
# Opening vnlfile
if processIsMaster(): file = VNLFile('E:/Documents and Settings/shan/c6h61result.vnl')
# Define elements
elements = [Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon]
# Define coordinates
coordinates = [[ 2.16567108e+00, 1.25036313e+00, 0.00000000e+00],
[ 2.16567108e+00, -1.25036300e+00, 0.00000000e+00],
[ -2.74814866e-08, -2.50067816e+00, 0.00000000e+00],
[ -2.16567114e+00, -1.25036300e+00, 0.00000000e+00],
[ -2.16567114e+00, 1.25036313e+00, 0.00000000e+00],
[ -2.75083976e-08, 2.50067808e+00, 0.00000000e+00],
[ 1.21225307e+00, 6.99759982e-01, 0.00000000e+00],
[ 1.21225307e+00, -6.99760027e-01, 0.00000000e+00],
[ -2.74874102e-08, -1.39979500e+00, 0.00000000e+00],
[ -1.21225303e+00, -6.99760027e-01, 0.00000000e+00],
[ -1.21225303e+00, 6.99759982e-01, 0.00000000e+00],
[ -2.75024740e-08, 1.39979508e+00, 0.00000000e+00]]*Angstrom
# Set up configuration
molecule_configuration = MoleculeConfiguration(elements,coordinates)
if processIsMaster(): nlPrint(molecule_configuration)
if processIsMaster(): file.addToSample(molecule_configuration, 'molecule_configuration')
######################################################################
# Parameters
######################################################################
exchange_correlation_type = LDA.PZ
iteration_mixing_parameters = iterationMixingParameters(
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = 0.1,
quantity = IterationMixing.Hamiltonian,
history_steps = 6
)
eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = 300.0*Kelvin
)
electron_density_parameters = electronDensityParameters(
mesh_cutoff = 150.0*Rydberg
)
basis_set_parameters = basisSetParameters(
type = DoubleZetaPolarized,
radial_sampling_dr = 0.001*Bohr,
energy_shift = 0.01*Rydberg,
delta_rinn = 0.8,
v0 = 40.0*Rydberg,
charge = 0.0,
split_norm = 0.15
)
poisson_equation_parameters = poissonEquationParameters(padding_factor = 0.1)
iteration_control_parameters = iterationControlParameters(
tolerance = 1e-005,
criterion = IterationControl.TotalEnergy,
max_steps = 100
)
two_center_integral_parameters = twoCenterIntegralParameters(
cutoff = 2500.0*Rydberg,
points = 1024
)
######################################################################
# Initialize self-consistent field calculation
######################################################################
kohnsham_method = KohnShamMethod(
exchange_correlation_type = exchange_correlation_type,
iteration_mixing_parameters = iteration_mixing_parameters,
eigenstate_occupation_parameters = eigenstate_occupation_parameters,
electron_density_parameters = electron_density_parameters,
basis_set_parameters = basis_set_parameters,
iteration_control_parameters = iteration_control_parameters,
two_center_integral_parameters = two_center_integral_parameters,
poisson_equation_parameters = poisson_equation_parameters
)
if processIsMaster(): nlPrint(kohnsham_method)
# Restore self consistent calculation from check point file
scf = restoreSelfConsistentCalculation(
filename = 'E:/Documents and Settings/shan/c6h61.nc'
)
######################################################################
# Calculate physical properties
######################################################################
eigenstates = calculateEigenstates(
self_consistent_calculation = scf,
quantum_numbers = (14,15)
)
for state_index,state in enumerate(eigenstates):
label='Eigenstate'+' '+str(state_index)
if processIsMaster(): file.addToSample(state, 'molecule_configuration', label)