mirror of https://github.com/QMCPACK/qmcpack.git
255 lines
9.7 KiB
Plaintext
255 lines
9.7 KiB
Plaintext
# Description of run.
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description="NiO 8 atom cell in anti-ferromagnetic configuration solved using Davidson diagonalization"
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test_energy="-677.71977422"
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# Uncommenting this will print out more information
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#verbose="true"
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# Wavefunction grid
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wavefunction_grid="36 36 36"
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#coalesce_states = "true"
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#coalesce_factor = "6"
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# Maximum number of scf steps per quench or MD step
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# The default of 500 is much larger than is normally needed.
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max_scf_steps = "100"
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# Ratio of the potential grid density to the wavefunction grid
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# density. For example if the wavefunction grid is (72,72,72) and
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# potential_grid_refinement = "2" then the potential grid would be
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# (144,144,144). The default value is 2 but it may sometimes be
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# beneficial to adjust this. (For USPP the minimum value is also 2
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# and it cannot be set lower. NCPP can be set to 1).
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potential_grid_refinement = "2"
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# Most pseudopotentials specify the exchange correlation type they
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# were generated with and the default value of AUTO_XC means that
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# the type specified in the pseudopotial is what RMG will use. That
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# can be overridden by specifying a value here. For a full list of
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# the available types look in the source distribution at the file
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# Headers/InputOpts.h around line 146.
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#exchange_correlation_type = "gaupbe"
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#exx_integrals_filepath = "ExxIntegrals"
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# The Beta function projectors for a particular ion decay rapidly
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# in real-space with increasing r. For large cells truncating the
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# real-space representation of the projector can lead to
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# significant computational savings with a small loss of accuracy.
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# For smaller cells the computational cost is the same for localized
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# or delocalized projectors so it is better to set localize_projectors
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# to false.
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localize_projectors = "false"
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# The local potential associated with a particular ion also decays
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# rapidly in real-space with increasing r. As with beta projectors
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# truncating the real-space representation for large cells can lead
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# to significant computational savings with a small loss of accuracy
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# but it should be set to false for small cells.
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localize_localpp = "false"
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# RMG uses finite differencing to represent the kinetic energy operator
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# and the accuracy of the representation is controllable by the
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# kohn_sham_fd_order parameter. The default is 8 and is fine for most
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# purposes but higher accuracy is obtainable with 10th order at the cost
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# of some additional computational expense.
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#kohn_sham_fd_order = "10"
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# Atomic forces may be computed to varying degrees of accuracy depending
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# on the requirements of a specific problem. A value of 0 implies highest
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# accuracy.
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force_grad_order = "0"
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# The kpoint mesh is setup using these parameters. The default values
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# shown below are for a gamma point calculation.
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kpoint_mesh = "2 2 2"
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kpoint_is_shift = "0 0 0 "
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# RMG supports several different ways of specifying orbital occupations.
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# For a spin polarized system one may specify the occupations for up and
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# down separately. In the case of a non-zero electronic temperature these
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# will be adjusted as the calculation proceeds. For a non-spin polarized
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# calculation look at one of the other examples.
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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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states_count_and_occupation_spin_up = "48 1.0 8 0.0"
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states_count_and_occupation_spin_down = "48 1.0 8 0.0"
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# Specify the output wavefunction file.
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# Not bothering to write it for this example.
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#output_wave_function_file = "/dev/null"
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#output_wave_function_file = "Waves/wave.out"
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# Specify the input wavefunction file for restarts
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#input_wave_function_file = "Waves/wave.out"
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# Specify whether or not zfp compression is used on the wavefunction files
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#compressed_outfile = "true"
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#compressed_infile = "true"
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# is that described by Dudarev et. al Phys. Reb. B 57, 1505 (1998)
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# These input options are subject to change as the LDA+U support is expanded.
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ldaU_mode = "Simple"
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#ldaU_radius = "7.00000000"
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#atomic_orbital_type = "localized"
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Hubbard_U=
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"
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Ni 6.5
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"
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# RMG includes a default set of ultra-soft pseudopotentials but the
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# LDA+U implementation does not yet support USPP so we specify a set
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# of norm-conserving pseudopotentials to use for this calculation.
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#pseudo_dir = "/home/luw/ONCVPSP/abinit"
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pseudopotential = "
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Ni Ni_oncv.UPF
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O O_oncv.UPF
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"
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# Units for bravais_lattice_type and atoms
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# Default is Bohr
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#crds_units="Bohr"
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#crds_units="Angstrom"
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# RMG supports the following lattice types (Hexagonal at gamma-only)
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bravais_lattice_type="Cubic Primitive"
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#bravais_lattice_type="Orthorhombic Primitive"
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#bravais_lattice_type="Hexagonal Primitive"
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# Lattice constants
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a_length="7.8811"
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b_length="7.8811"
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c_length="7.8811"
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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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# In most cases LCAO or Restart but certain special scenarios
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# may require a Random or Modified LCAO start
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start_mode="LCAO Start"
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#start_mode="Random Start"
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#start_mode="Modified LCAO Start"
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#start_mode="Restart From File"
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# This is not an exhaustive list of options but does
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# contain the most frequently used ones.
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calculation_mode="Quench Electrons"
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#calculation_mode="Relax Structure"
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#calculation_mode="Constant Volume And Energy"
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#calculation_mode="Constant Temperature And Energy"
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#calculation_mode="Band Structure Only"
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# RMG supports a pure multigrid Kohn-Sham solver as well as
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# a multigrid preconditioned davidson solver. The davidson
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# solver is usually better for smaller problems with the pure
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# multigrid solver often being a better choice for very large
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# problems.
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kohn_sham_solver="davidson"
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#kohn_sham_solver="multigrid"
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# Davidson solver options.
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# The davidson solver expands the eigenspace with the maximum expansion
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# factor being set by the value of davidson_multiplier. Larger values
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# often lead to faster convergence but because the computational cost
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# of the davidson diagonalization step scales as the cube of the number of
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# eigenvectors the optimal value based on the fastest time to solution
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# depends on the number of orbitals. If not specified explicitly RMG uses
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# the following algorithm to set the value.
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#
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# Number of orbitals <= 600 davidson_multiplier = "4"
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# 600 < Number of orbitals <= 900 davidson_multiplier = "3"
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# Number of orbitals > 900 davidson_multiplier = "2"
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#
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# For very large problems the N^3 scaling makes even a factor of 2
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# prohibitively costly and the multigrid solver is a better choice.
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#
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davidson_multiplier = "4"
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# Maximum number of inner davidsion iterations.
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davidson_max_steps = "15"
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# Kohn Sham mg levels. May sometimes need to be adjusted but default is
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# usually OK.
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kohn_sham_mg_levels = "3"
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# Number of kohn_sham_mucycles per scf step. A higher or lower value is
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# sometimes beneficial but the default of 2 is usually fine.
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#kohn_sham_mucycles = "2"
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# RMG supports a variety of subspace diagonalization options depending
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# on the hardware and libraries available for a specific platform
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#subdiag_driver="cusolver"
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#subdiag_driver="scalapack"
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subdiag_driver="lapack"
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# When the number of eigenvectors is large using folded_spectrum is
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# substantially faster than standard diagonalization. It also tends
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# to converge better for metallic systems. It works with the
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# multigrid kohn_sham_solver but not the davidson solver.
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#folded_spectrum = "true"
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# The folded spectrum width ranges from 0.10 to 1.0. For insulators and
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# semiconductors a value of 0.3 is appropriate. For metals values between
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# 0.15 to 0.2 tend to be better. The default value is 0.3
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#folded_spectrum_width = "0.30000000"
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# RMG supports Broyden, Pulay and Linear mixing
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# When the davidson Kohn-Sham solver is selected Broyden or
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# Pulay are preferred. For the multigrid solver Linear with
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# potential acceleration is often (but not always) the best
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# choice.
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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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# This parameter is used for all scf steps when linear mixing is
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# selected and also for the first few steps of Broyden or Pulay.
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charge_density_mixing = "0.25"
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#charge_broyden_scale="0.1"
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# When set to a non-zero value this parameter causes RMG to
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# perform a band by band update of the self-consistent potential
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# during the course of an SCF step when the multigrid kohn_sham_solver
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# is chosen. This means that updates to the lower energy orbitals
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# are incorporated into the SCF potential seen by the higher energy orbitals
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# as soon as they are computed. This can lead to faster convergence
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# and better stability for many systems. The option should only be used
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# with Linear mixing. Even when the davidson solver is chosen this parameter
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# may be used since the first few steps with davidson usually uses the
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# multigrid solver.
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potential_acceleration_constant_step="1.0"
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# How often to save wavefunctions to disk during a quench. The
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# default is every 5 steps but that may generate excessive I/O
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# in which case the period can be increased.
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write_data_period="5"
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#write_data_period="50"
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# Criterion used to judge SCF convergency
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energy_convergence_criterion="1.0e-10"
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rms_convergence_criterion = "1.0e-8"
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atomic_coordinate_type="Cell Relative"
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#atomic_coordinate_type="Absolute"
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# List atomic symbol, coordinates, and movable flag (1 == movable) as well as initial
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# spin polarization for magnetic systems.
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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 0.000000 0.000000 0.500000 1 0.0
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O 0.000000 0.500000 0.000000 1 0.0
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O 0.500000 0.000000 0.000000 1 0.0
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O 0.500000 0.500000 0.500000 1 0.0
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Ni 0.005000 0.000000 0.000000 1 0.25
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Ni 0.500000 0.500000 0.000000 1 0.25
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Ni 0.000000 0.500000 0.500000 1 -0.25
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Ni 0.500000 0.000000 0.500000 1 -0.25
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"
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