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General Questions and Answers / What's the proper spin of Fe2?
« on: September 7, 2009, 04:11 »
Dear all,
I calculated Fe2 cluster with the default basis parameters:
exchange_correlation_type = GGA.PBE
basis_set_parameters = basisSetParameters(
type = DoubleZetaPolarized,
radial_sampling_dr = 0.0001*Bohr,
energy_shift = 0.01*Rydberg,
delta_rinn = 0.8,
v0 = 40.0*Rydberg,
charge = 0.0,
split_norm = 0.15
)
eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = 0.01*Kelvin
)
electron_density_parameters = electronDensityParameters(
mesh_cutoff = 150.0*Rydberg,
initial_spin = 0.9*hbar
)
ATK gives:
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.15954 Ry Ebs = -5.41527 Ry dRho = 3.0463E-05
and:
# Total Charge (Spin Up) = 12.00000
# Spin Down
# Total Charge (Spin Down) = 4.00000
Thus the net spin of Fe2 is 8! But I doubted the high value. I calculated the cluster using VASP (PBE functionals) and got 6! How can I verify which is the proper spin value of Fe2 cluster?
Thank you!
Frsy
I calculated Fe2 cluster with the default basis parameters:
exchange_correlation_type = GGA.PBE
basis_set_parameters = basisSetParameters(
type = DoubleZetaPolarized,
radial_sampling_dr = 0.0001*Bohr,
energy_shift = 0.01*Rydberg,
delta_rinn = 0.8,
v0 = 40.0*Rydberg,
charge = 0.0,
split_norm = 0.15
)
eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = 0.01*Kelvin
)
electron_density_parameters = electronDensityParameters(
mesh_cutoff = 150.0*Rydberg,
initial_spin = 0.9*hbar
)
ATK gives:
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.15954 Ry Ebs = -5.41527 Ry dRho = 3.0463E-05
and:
# Total Charge (Spin Up) = 12.00000
# Spin Down
# Total Charge (Spin Down) = 4.00000
Thus the net spin of Fe2 is 8! But I doubted the high value. I calculated the cluster using VASP (PBE functionals) and got 6! How can I verify which is the proper spin value of Fe2 cluster?
Thank you!
Frsy