JSON file format - QWalk/mainline GitHub Wiki

  • supercell
  • pseudopotential
  • charge
  • total_spin
  • dft
    • functional
    • basis
    • tolinteg
    • spin_polarized
    • initial_spin
    • initial_charges
    • edifftol
    • fmixing
    • broyden
    • maxcycle
    • restart_from
  • qmc
    • variance_optimize
      • niterations
      • nruns
    • energy_optimize
      • threshold
      • vmc_nstep
    • dmc
      • timestep
      • jastrow
      • nblock
      • optimizer
      • localization
      • target_error
      • kpoints
      • excitations
  • control
    • id
    • elements
    • pretty_formula
    • queue_id