mirror of https://github.com/QMCPACK/qmcpack.git
73 lines
1.6 KiB
Plaintext
73 lines
1.6 KiB
Plaintext
# Description of run.
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description="atom_O_pp"
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# Expected test energy
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test_energy="-15.87801563"
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test_energy_tolerance = "1.00000000e-06"
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#spin_polarization="true"
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# Wavefunction grid
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wavefunction_grid="16 16 16"
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potential_grid_refinement = "2"
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# number of unoccupied states
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occupations_type = "Fixed"
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#states_count_and_occupation_spin_down = "1 1.0 3 0.3333333333 3 0.0"
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states_count_and_occupation_spin_down = "2 1.0 6 0.0"
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states_count_and_occupation_spin_up = "4 1.0 4 0.0"
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preconditioner_threshold = "0.0001"
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# Units for bravais_lattice_type and atoms
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#crds_units=
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#"Bohr"
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#"Angstrom"
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bravais_lattice_type="Cubic Primitive"
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# Lattice constants
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a_length="20.0"
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b_length="20.0"
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c_length="20.0"
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start_mode="LCAO Start"
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#start_mode="Random Start"
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#start_mode="Restart From File"
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write_qmcpack_restart = "true"
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calculation_mode="Quench Electrons"
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#calculation_mode="Relax Structure"
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#atomic_orbital_type = "localized"
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kohn_sham_solver="davidson"
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subdiag_driver="lapack"
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charge_mixing_type = "Broyden"
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charge_density_mixing = "0.7"
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kohn_sham_mucycles = "3"
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max_scf_steps="1000"
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potential_acceleration_constant_step="1.0"
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write_data_period="10"
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# Criterion used to judge SCF convergency
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#energy_convergence_criterion="1.0e-9"
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#rms_convergence_criterion = "1.0e-10"
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rms_convergence_criterion = "1.0e-9"
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atomic_coordinate_type="Absolute"
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# List atomic symbol, coordinates, and movable flag (1 == movable)
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# symbol and coordinates are required, moveable is optional, default is 1
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atoms = "
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O 10.0 10.0 10.0 1 0.0
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"
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#exchange_correlation_type="PBE"
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pseudopotential=
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"
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O ./O.BFD.xml
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"
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