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NaCl test case

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Eric Bylaska 1999-06-15 18:25:37 +00:00
parent 50dfcf8a66
commit fb2941b432
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title; NaCl
start NaCl
memory global 12 mb stack 12 mb heap 10 mb
geometry units au
Na 2.5000000000 0.00000000 0.00000000
Cl -1.5000000000 0.00000000 0.00000000
end
PSPW
PSP_GENERATOR
pseudopotential_filename: Na.psp
element: Na
charge: 11.0
mass_number: 23.0
solver_type: pauli
pseudopotential_type: hamann
atomic_filling: 3 1
1 s 2.0
2 s 2.0
2 p 6.0
3 s 1.0
END
END
PSPW
PSP_GENERATOR
pseudopotential_filename: Cl.psp
element: Cl
charge: 17.0
mass_number: 35.0
solver_type: pauli
pseudopotential_type: hamann
atomic_filling: 3 2
1 s 2.0
2 s 2.0
2 p 6.0
3 s 2.0
3 p 5.0
END
END
PSPW
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
END
PSPW
PSP_FORMATTER
cell_name: small
psp_filename: Na.psp
formatted_filename: Na.vpp
END
END
TASK PSPW PSP_FORMATTER
PSPW
PSP_FORMATTER
cell_name: small
psp_filename: Cl.psp
formatted_filename: Cl.vpp
END
END
TASK PSPW PSP_FORMATTER
PSPW
WAVEFUNCTION_INITIALIZER
unrestricted
up_filling: 4
0 0 0 0
1 0 0 -1
0 1 0 -1
0 0 1 -1
down_filling: 4
0 0 0 0
1 0 0 -1
0 1 0 -1
0 0 1 -1
wavefunction_filename: nacl.00.elc
cell_name: small
END
END
TASK PSPW WAVEFUNCTION_INITIALIZER
PSPW
STEEPEST_DESCENT
cell_name: small
formatted_filename: Na.vpp
formatted_filename: Cl.vpp
input_wavefunction_filename: nacl.00.elc
output_wavefunction_filename: nacl.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: 12.0d0
wavefunction_cutoff: 12.0d0
END
END
TASK PSPW STEEPEST_DESCENT