mirror of https://github.com/QMCPACK/qmcpack.git
144 lines
3.8 KiB
Plaintext
144 lines
3.8 KiB
Plaintext
############################################################################
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# #
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# Sample input file for ultrasoft real-space code, short version. #
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# All items after a # are treated as comments. #
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# New tag format, tags may be in any order in input file. #
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# Unless stated otherwise, atomic units are used #
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# #
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############################################################################
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# Description of run. Default: "QMD run"
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description="Diamond 16 atom test cell"
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test_energy = "-91.81065082"
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# Wavefunction grid
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wavefunction_grid="32 32 32"
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renormalize_forces = "false"
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# Ratio of fine grid to coarse grid (all values must be the same)
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potential_grid_refinement="2"
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#kohn_sham_fd_order = "10"
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#laplacian_offdiag = "true"
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#i.e. use occupations as specified elswhere in this file
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occupations_type="Fixed"
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#"Fermi Dirac"
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#"Gaussian"
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#"Error Function"
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## If states_count_and_occupation is not given,
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# number of states is specified by the following two options:
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unoccupied_states_per_kpoint="16"
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# K-point vector and weight, repeat for each k-point
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kpoint_mesh="2 2 2"
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bravais_lattice_type=
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#"Cubic Primitive"
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"Cubic Face Centered"
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#"Cubic Body Centered"
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#"Hexagonal Primitive"
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#"Hexagonal Rhombohedral (Trigonal)"
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#"Tetragonal Primitive"
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#"Tetragonal Body Centered"
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#"Orthorhombic Primitive"
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#"Monoclinic Primitive"
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#"Triclinic Primitive"
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#lattice_vector=
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#"
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#6.720 6.720 0.000
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#0.000 6.720 6.720
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#6.720 0.000 6.720
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#"
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# Units for bravais_lattice_type and atoms
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crds_units= "Bohr"
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# Lattice constants
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a_length="13.44"
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b_length="13.44"
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c_length="13.44"
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alpha="0.0"
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beta="0.0"
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gamma="0.0"
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force_grad_order = "0"
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start_mode=
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"LCAO Start"
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#"Modified LCAO Start"
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#"Random Start"
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#"Restart From File"
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calculation_mode=
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"Quench Electrons"
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#"Relax Structure"
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#"Constant Volume And Energy"
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#"Constant Temperature And Energy"
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#"Band Structure Only"
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# Default: "LDA"
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#exchange_correlation_type=
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#"pz"
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#"GGA BLYP"
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#"GGA XB CP"
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#"revpbe"
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#"sla+pw+pbe+vdw1"
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#"vdw-df"
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#"vdw-df-cx"
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#"pbe"
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# Criterion used to judge SCF convergency
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rms_convergence_criterion="1.0e-8"
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energy_convergence_criterion="1.0e-12"
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charge_density_mixing="0.7"
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charge_mixing_type=
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#"Linear"
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#"Pulay"
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"Broyden"
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max_scf_steps="40"
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ionic_time_step = "10"
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#
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# Subspace diagonalization options
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subdiag_driver="lapack"
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# Potential acceleration options
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# By default poisson is set to zero but it may work better for some systems
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# Setting it to 1.0 is a good option.
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potential_acceleration_constant_step="1.0"
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#kohn_sham_solver="davidson"
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kohn_sham_solver="multigrid"
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localize_projectors="false"
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localize_localpp="false"
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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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atomic_coordinate_type="Cell Relative"
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atoms = "
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C 0.000000 0.000000 0.000000 0.0
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C 0.125000 0.125000 0.125000 0.0
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C 0.000000 0.000000 0.500000 0.0
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C 0.125000 0.125000 0.625000 0.0
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C 0.000000 0.500000 0.000000 0.0
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C 0.125000 0.625000 0.125000 0.0
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C 0.000000 0.500000 0.500000 0.0
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C 0.125000 0.625000 0.625000 0.0
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C 0.500000 0.000000 0.000000 0.0
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C 0.625000 0.125000 0.125000 0.0
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C 0.500000 0.000000 0.500000 0.0
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C 0.625000 0.125000 0.625000 0.0
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C 0.500000 0.500000 0.000000 0.0
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C 0.625000 0.625000 0.125000 0.0
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C 0.500000 0.500000 0.500000 0.0
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C 0.625000 0.625000 0.625000 0.0
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"
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