JobDef.json

{
    // tight binding model, "TBexp", "TBhydrcarbons", "TBcanonical_s", "TBcanonical_p" or "TBcanonical_d"
    "model": "TBcanonical_d",

    // Hamiltonian, "collinear", "scase", "pcase", "dcase" or "vector_stoner"
    "Hamiltonian": "dcase",

    // Periodic boundary conditions: 1 (on) or 0 (off)
    "PBC": 0,

    // Save results in following directory. This is optional. If this is not
    // included the results will be saved in the current directory.
    "results_dir": "../output_PyLATO",

    // atomic geometry
    // Build cubic geometry: 1 (on) or 0 (off)
    "build_geom":0,
    // Crystal symmetry. Currently only have cubic, fcc and bcc implemented.
    "crystal":"bcc",
    // supercell. nx = 1, ny = 1 and nz = 1 corresponds to just the crystal basis
    "nx":1,
    "ny":1,
    "nz":1,
    // nearest neighbour separation in the cubic lattice
    "nearest_neighbour_sep":1.0,
    // geometry file name
    "gy_file": "geom.csv",
    // unit cell file name
    "uc_file": "UnitCell.csv",

    // magnetic field
    "so_eB": [0.0, 0.0, 0.0],
    // spin orbit. 1 (on) or 0 (off).
    "spin_orbit":0,

    // electronic temperature in eV
    "el_kT": 0.009,
    // the tolerance in finding the chemical potential
    "mu_tol": 1e-13,
    // max number of bisections when finding mu
    "mu_max_loops": 5000,

    // Self-consistent field parameters
    "scf_on": 1,
    "scf_mix": 0.0001,
    "scf_tol": 1.0e-8,
    "scf_max_loops": 50000,
    // Pulay mixing A
    "A": 0.1,
    // Optimisation routines:
    // 1: GR Pulay mixing scheme
    // 2: the DIIS, pretty much equivalent results to 1
    "optimisation_routine":1,
    // Number of density matrices to mix. Reduces to linear mixing when num_rho = 1. Note that 5 seems to be the optimal value.
    "num_rho": 5,
    // McWeeny transformation: enforce idempotency in the density matrix, 1 (on), 0 (off).
    "McWeeny": 1,
    "McWeeny_tol": 1.0e-8,
    "McWeeny_max_loops": 100,

    // Genetic algorithm parameters
    //     -- this is an alternative to self-consistency, so self-consistency must
    //        be off for this to work.
    "genetic_on": 0,
    "population_size": 50,
    "max_num_evolutions": 50,
    "genetic_tol": 1.0e-8,
    // the proportion of the population to retain every evolution
    "proportion_to_retain": 0.2,
    // the chance of selecting additional members of the population to survive to reproduce
    "random_select_chance": 0.05,
    // the chance of children having a mutation
    "mutation_chance": 0.05,


    // Output
    // write the spin on each site
    "write_spins": 0,
    // write density matrix in "i    j    val" format, with j >= i to file, 1 is
    // on, 0 is off. Will be called "rho.txt".
    "write_rho":0,
    // write density matrix as a matrix (not recommended for large systems).
    "write_rho_mat":0,
    // write the on-site density matrices
    "write_rho_on_site":0,
    // write fock matrix in "i    j    val" format, with j >= i to file, 1 is
    // on, 0 is off. Will be called "fock.txt".
    "write_fock":0,
    // write fock matrix as a matrix (not recommended for large systems).
    "write_fock_mat":0,
    // write the orbital occupations
    "write_orbital_occupations": 0,
    // write the magnetic correlation
    "write_magnetic_correlation": 0,
    // write the total energy
    "write_total_energy": 0,
    // write the spin quantum number
    "write_quantum_number_S": 0,
    // write the L_z quantum number
    "write_quantum_number_L_z": 0,
    // write the groundstate wavefunction classification (only implemented for dimers)
    "write_groundstate_classification": 0,

    // number of bins for the density of states
    "dos_nbin": 20,

    // Verbosity
    "verbose": 1,
    "extraverbose": 0,

    // InterSiteElectrostatics is set when the 1/r terms are to be included in SCC-TB.
    "InterSiteElectrostatics": 0
    // Note: remember that there is no comma after the last entry!
}