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121 lines
2.5 KiB
Text
121 lines
2.5 KiB
Text
title C2
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start C2
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memory global 56 mb stack 36 mb heap 20 mb
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geometry units au
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C 1.2000000000 0.00000000 0.00000000
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C -1.2000000000 0.00000000 0.00000000
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end
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PSPW
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PSP_GENERATOR
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pseudopotential_filename: C.psp
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element: C
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charge: 6.0
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mass_number: 12.0
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solver_type: pauli
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pseudopotential_type: hamann
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exchange_type: pbe96
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correlation_type: pbe96
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atomic_filling: 1 2
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1 s 2.0
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2 s 2.0
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2 p 2.0
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cutoff: 3
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s 0.8
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p 0.85
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d 0.85
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END
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SIMULATION_CELL
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cell_name: small
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boundry_conditions: periodic
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lattice_vectors:
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20.0 0.0 0.0
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0.0 20.0 0.0
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0.0 0.0 20.0
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ngrid: 16 16 16
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END
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PSP_FORMATTER
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cell_name: small
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psp_filename: C.psp
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formatted_filename: C.vpp
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locp: 0
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END
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WAVEFUNCTION_INITIALIZER
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restricted
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up_filling: 4
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0 0 0 0
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1 0 0 -1
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0 1 0 -1
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0 0 1 -1
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wavefunction_filename: c2.small.00.elc
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cell_name: small
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END
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END
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task psp_generator pspw
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task psp_formatter pspw
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task wavefunction_initializer pspw
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PSPW
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STEEPEST_DESCENT
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cell_name: small
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formatted_filename: C.vpp
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input_wavefunction_filename: c2.small.00.elc
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output_wavefunction_filename: C2.movecs
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fake_mass: 400000.0d0
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time_step: 51.8d0
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loop: 10 10
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tolerances: 1.0d-9 1.0d-9 1.0d-4
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energy_cutoff: 21.0d0
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wavefunction_cutoff: 21.0d0
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exchange_correlation: pbe96
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END
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END
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task steepest_descent pspw
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PSPW
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CONJUGATE_GRADIENT
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cell_name: small
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formatted_filename: C.vpp
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input_wavefunction_filename: C2.movecs
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output_wavefunction_filename: C2.movecs
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fake_mass: 400000.0d0
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time_step: 51.8d0
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loop: 5 10
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tolerances: 1.0d-9 1.0d-9 1.0d-4
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energy_cutoff: 21.0d0
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wavefunction_cutoff: 21.0d0
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exchange_correlation: pbe96
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END
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END
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#task rtdbprint
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task pspw conjugate_gradient
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driver
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xyz C2.xyz
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end
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task cg_pspw optimize
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task cg_pspw freq
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PSPW
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STEEPEST_DESCENT
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cell_name: small
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geometry_optimize
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formatted_filename: C.vpp
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input_wavefunction_filename: C2.movecs
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output_wavefunction_filename: C2.movecs
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fake_mass: 400000.0d0
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time_step: 10.8d0
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loop: 10 100
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tolerances: 1.0d-9 1.0d-9 1.0d-4
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energy_cutoff: 21.0d0
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wavefunction_cutoff: 21.0d0
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exchange_correlation: pbe96
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END
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END
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task steepest_descent pspw
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