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Eric Bylaska 1999-05-22 00:31:47 +00:00
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title; C2
start C2
memory global 12 mb stack 6 mb heap 10 mb
geometry units au
C 1.2000000000 0.00000000 0.00000000
C -1.2000000000 0.00000000 0.00000000
end
PSPW
PSP_GENERATOR
pseudopotential_filename: C.psp
element: C
charge: 6.0
mass_number: 12.0
solver_type: pauli
pseudopotential_type: hamann
atomic_filling: 1 2
1 s 2.0
2 s 2.0
2 p 2.0
cutoff: 3
s 0.8
p 0.85
d 0.85
END
SIMULATION_CELL
cell_name: small
boundry_conditions: periodic
lattice_vectors:
20.0 0.0 0.0
0.0 20.0 0.0
0.0 0.0 20.0
ngrid: 32 32 32
END
PSP_FORMATTER
cell_name: small
psp_filename: C.psp
formatted_filename: C.vpp
locp: 0
END
WAVEFUNCTION_INITIALIZER
restricted
up_filling: 4
0 0 0 0
1 0 0 -1
0 1 0 -1
0 0 1 -1
wavefunction_filename: c2.small.00.elc
cell_name: small
END
STEEPEST_DESCENT
cell_name: small
formatted_filename: C.vpp
input_wavefunction_filename: c2.small.00.elc
output_wavefunction_filename: c2.small.00.elc
fake_mass: 400000.0d0
time_step: 51.8d0
loop: 100 10
tolerances: 1.0d-9 1.0d-9 1.0d-4
energy_cutoff: 21.0d0
wavefunction_cutoff: 21.0d0
END
END
task pspw psp_formatter
task pspw wavefunction_initializer
task pspw steepest_descent
PSPW
STEEPEST_DESCENT
cell_name: small
geometry_optimze
formatted_filename: C.vpp
input_wavefunction_filename: c2.small.00.elc
output_wavefunction_filename: c2.small.00.elc
fake_mass: 400000.0d0
time_step: 5.8d0
loop: 100 10
tolerances: 1.0d-9 1.0d-9 1.0d-4
energy_cutoff: 21.0d0
wavefunction_cutoff: 21.0d0
END
END
task pspw steepest_descent