mirror of https://github.com/QMCPACK/qmcpack.git
96 lines
2.0 KiB
Plaintext
96 lines
2.0 KiB
Plaintext
# Description of run.
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description="diamond"
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#spin_polarization="true"
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localize_localpp = "false"
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localize_projectors = "false"
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compressed_infile = "false"
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compressed_outfile = "false"
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test_energy = "-11.39056114"
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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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#write_pseudopotential_plots = "true"
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# number of unoccupied states
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occupations_type = "Fixed"
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#occupations_type = "Fermi Dirac"
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#occupations_type = "MethfesselPaxton"
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#occupation_electron_temperature_eV = "0.2"
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states_count_and_occupation = "4 2.0 4 0.0"
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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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kpoint_mesh = "1 1 1 "
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kpoint_is_shift = "0 0 0 "
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#kpoint_distribution = "8"
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#use_symmetry="false"
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bravais_lattice_type="Cubic Face Centered"
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# Lattice constants
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a_length="6.72"
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b_length="6.72"
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c_length="6.72"
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start_mode="LCAO Start"
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#start_mode="Restart From File"
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#start_mode="Random Start"
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#write_qmcpack_restart = "false"
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#stress = "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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#verbose="true"
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#kohn_sham_solver="multigrid"
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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_mixing_type = "Pulay"
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#charge_mixing_type = "Linear"
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#charge_broyden_scale = "0.10000000"
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#charge_pulay_scale = "0.10000000"
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charge_density_mixing = "0.5"
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kohn_sham_mucycles = "3"
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max_scf_steps="100"
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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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atomic_coordinate_type="Cell Relative"
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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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C 0.25 0.25 0.25 1 1 1 0.0 0.0 00.0
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C 0.0 0.0 0.0 1 1 1 0.0 0.0 00.0
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"
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#exchange_correlation_type="LDA"
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pseudopotential=
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"
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C C.qmcpp.xml
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"
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write_qmcpack_restart = "true"
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