restart_ignore = {
    "PW": [
        "max_seconds",
        "nstep",
        "restart_mode",
        "electron_maxstep",
        "scf_must_converge",
        "mixing_mode",
        "mixing_beta",
        "mixing_ndim",
        "mixing_fixed_ns",
        "diagonalization",
        "diago_cg_maxiter",
        "diago_david_ndim",
        "diago_full_acc",
        "startingpot",
        "startingwfc",
        "tqr",
        "real_space",
        "title",
        "disk_io",
        "wf_collect",
        "outdir",
        "pseudo_dir",
        #
        "diago_thr_init",
        "tprnfor",
    ]
}

default = {
    "PW": {
        "disk_io": {
            "scf": "low",
            "nscf": "medium",
            "bands": "medium",
            "relax": "medium",
            "md": "medium",
            "vc-relax": "medium",
            "vc-md": "medium",
        },
        "nstep": {
            "scf": 1,
            "nscf": 1,
            "bands": 1,
            "relax": 50,
            "md": 50,
            "vc-relax": 50,
            "vc-md": 50,
        },
        "pseudo_dir": "$HOME/espresso/pseudo/",
    },
}

Ha2Ry = {
    "ecutwfc",
    "ecutrho",
    "ecutfock",
    # 'degauss',  # not sure
    "etot_conv_thr",
    "forc_conv_thr",
}

qe_namespace = {
    "BANDS": {
        "BANDS": {
            "filband": ["CHARACTER", []],
            "filp": ["CHARACTER", []],
            "firstk, lastk": ["INTEGER", []],
            "lp": ["LOGICAL", []],
            "lsigma(i), i=1,3": ["LOGICAL", []],
            "lsym": ["LOGICAL", []],
            "no_overlap": ["LOGICAL", []],
            "outdir": ["CHARACTER", []],
            "plot_2d": ["LOGICAL", []],
            "prefix": ["CHARACTER", []],
            "spin_component": ["INTEGER", []],
        }
    },
    "DOS": {
        "DOS": {
            "DeltaE": ["REAL", []],
            "Emin, Emax": ["REAL", []],
            "bz_sum": [
                "CHARACTER",
                ["smearing", "tetrahedra", "tetrahedra_lin", "tetrahedra_opt"],
            ],
            "degauss": ["REAL", []],
            "fildos": ["CHARACTER", []],
            "ngauss": ["INTEGER", []],
            "outdir": ["CHARACTER", []],
            "prefix": ["CHARACTER", []],
        }
    },
    "NEB": {
        "PATH": {
            "CI_scheme": ["CHARACTER", ["no-CI", "auto", "manual"]],
            "ds": ["REAL", []],
            "fcp_mu": ["REAL", []],
            "fcp_tot_charge_first": ["REAL", []],
            "fcp_tot_charge_last": ["REAL", []],
            "first_last_opt": ["LOGICAL", []],
            "k_max, k_min": ["REAL", []],
            "lfcpopt": ["LOGICAL", []],
            "minimum_image": ["LOGICAL", []],
            "nstep_path": ["INTEGER", []],
            "num_of_images": ["INTEGER", []],
            "opt_scheme": [
                "CHARACTER",
                ["sd", "broyden", "broyden2", "quick-min", "langevin"],
            ],
            "path_thr": ["REAL", []],
            "restart_mode": ["CHARACTER", ["from_scratch", "restart"]],
            "string_method": ["CHARACTER", ["neb", "smd"]],
            "temp_req": ["REAL", []],
            "use_freezing": ["LOGICAL", []],
            "use_masses": ["LOGICAL", []],
        },
        "ATOMIC_POSITIONS": {},
        "CLIMBING_IMAGES": {"index1, index2, ... indexN": ["INTEGER", []]},
    },
    "PP": {
        "INPUTPP": {
            "degauss_ldos": ["REAL", []],
            "delta_e": ["REAL", []],
            "emax": ["REAL", []],
            "emin": ["REAL", []],
            "filplot": ["CHARACTER", []],
            "kband(i), i=1,2": ["INTEGER", []],
            "kpoint(i), i=1,2": ["INTEGER", []],
            "lsign": ["LOGICAL", []],
            "outdir": ["CHARACTER", []],
            "plot_num": ["INTEGER", []],
            "prefix": ["CHARACTER", []],
            "sample_bias": ["REAL", []],
            "spin_component": ["INTEGER", []],
            "spin_component(i), i=1,2": ["INTEGER", []],
        },
        "PLOT": {
            "e1(i), \n\t\te2(i), \n\t\t \n\t\t  i=1,3": ["REAL", []],
            "e1(i), \n\t\te2(i), \n\t\te3(i), \n\t\t \n\t\t  i=1,3": ["REAL", []],
            "e1(i), i=1,3": ["REAL", []],
            "fileout": ["CHARACTER", []],
            "filepp(i), i=1,nfile": ["CHARACTER", []],
            "iflag": ["INTEGER", []],
            "interpolation": ["CHARACTER", ["fourier", "bspline"]],
            "nfile": ["INTEGER", []],
            "nx": ["INTEGER", []],
            "nx, ny": ["INTEGER", []],
            "nx, ny, nz": ["INTEGER", []],
            "output_format": ["INTEGER", []],
            "radius": ["REAL", []],
            "weight(i), i=1,nfile": ["REAL", []],
            "x0(i), i=1,3": ["REAL", []],
        },
    },
    "PROJWFC": {
        "PROJWFC": {
            "DeltaE": ["REAL", []],
            "Emin, Emax": ["REAL", []],
            "degauss": ["REAL", []],
            "filpdos": ["CHARACTER", []],
            "filproj": ["CHARACTER", []],
            "irmax(3,n_proj_boxes)": ["INTEGER", []],
            "irmin(3,n_proj_boxes)": ["INTEGER", []],
            "kresolveddos": ["LOGICAL", []],
            "lbinary_data": ["LOGICAL", []],
            "lsym": ["LOGICAL", []],
            "lwrite_overlaps": ["LOGICAL", []],
            "n_proj_boxes": ["INTEGER", []],
            "ngauss": ["INTEGER", []],
            "outdir": ["CHARACTER", []],
            "pawproj": ["LOGICAL", []],
            "plotboxes": ["LOGICAL", []],
            "prefix": ["CHARACTER", []],
            "tdosinboxes": ["LOGICAL", []],
        }
    },
    "PW": {
        "CELL": {
            "cell_dofree": [
                "CHARACTER",
                [
                    "all",
                    "ibrav",
                    "x",
                    "y",
                    "z",
                    "xy",
                    "xz",
                    "yz",
                    "xyz",
                    "shape",
                    "volume",
                    "2Dxy",
                    "2Dshape",
                    "epitaxial_ab",
                    "epitaxial_ac",
                    "epitaxial_bc",
                ],
            ],
            "cell_dynamics": [
                "CHARACTER",
                ["none", "sd", "damp-pr", "damp-w", "bfgs", "none", "pr", "w"],
            ],
            "cell_factor": ["REAL", []],
            "press": ["REAL", []],
            "press_conv_thr": ["REAL", []],
            "wmass": ["REAL", []],
        },
        "CONTROL": {
            "calculation": [
                "CHARACTER",
                ["scf", "nscf", "bands", "relax", "md", "vc-relax", "vc-md"],
            ],
            "dipfield": ["LOGICAL", []],
            "disk_io": ["CHARACTER", ["high", "medium", "low", "nowf", "none"]],
            "dt": ["REAL", []],
            "etot_conv_thr": ["REAL", []],
            "forc_conv_thr": ["REAL", []],
            "gate": ["LOGICAL", []],
            "gdir": ["INTEGER", []],
            "iprint": ["INTEGER", []],
            "lberry": ["LOGICAL", []],
            "lelfield": ["LOGICAL", []],
            "lfcpopt": ["LOGICAL", []],
            "lkpoint_dir": ["LOGICAL", []],
            "lorbm": ["LOGICAL", []],
            "max_seconds": ["REAL", []],
            "nberrycyc": ["INTEGER", []],
            "nppstr": ["INTEGER", []],
            "nstep": ["INTEGER", []],
            "outdir": ["CHARACTER", []],
            "prefix": ["CHARACTER", []],
            "pseudo_dir": ["CHARACTER", []],
            "restart_mode": ["CHARACTER", ["from_scratch", "restart"]],
            "tefield": ["LOGICAL", []],
            "title": ["CHARACTER", []],
            "tprnfor": ["LOGICAL", []],
            "tstress": ["LOGICAL", []],
            "verbosity": ["CHARACTER", ["high", "low"]],
            "wf_collect": ["LOGICAL", []],
            "wfcdir": ["CHARACTER", []],
        },
        "ELECTRONS": {
            "adaptive_thr": ["LOGICAL", []],
            "conv_thr": ["REAL", []],
            "conv_thr_init": ["REAL", []],
            "conv_thr_multi": ["REAL", []],
            "diago_cg_maxiter": ["INTEGER", []],
            "diago_david_ndim": ["INTEGER", []],
            "diago_full_acc": ["LOGICAL", []],
            "diago_thr_init": ["REAL", []],
            "diagonalization": ["CHARACTER", ["david", "cg", "ppcg", "paro", "ParO"]],
            "efield": ["REAL", []],
            "efield_cart(i), i=1,3": ["REAL", []],
            "efield_phase": ["CHARACTER", ["read", "write", "none"]],
            "electron_maxstep": ["INTEGER", []],
            "mixing_beta": ["REAL", []],
            "mixing_fixed_ns": ["INTEGER", []],
            "mixing_mode": ["CHARACTER", ["plain", "TF", "local-TF"]],
            "mixing_ndim": ["INTEGER", []],
            "real_space": ["LOGICAL", []],
            "scf_must_converge": ["LOGICAL", []],
            "startingpot": ["CHARACTER", ["atomic", "file"]],
            "startingwfc": ["CHARACTER", ["atomic", "atomic+random", "random", "file"]],
            "tqr": ["LOGICAL", []],
        },
        "IONS": {
            "bfgs_ndim": ["INTEGER", []],
            "delta_t": ["REAL", []],
            "ion_dynamics": [
                "CHARACTER",
                [
                    "bfgs",
                    "damp",
                    "verlet",
                    "langevin",
                    "langevin-smc",
                    "bfgs",
                    "damp",
                    "beeman",
                ],
            ],
            "ion_positions": ["CHARACTER", ["default", "from_input"]],
            "ion_temperature": [
                "CHARACTER",
                [
                    "rescaling",
                    "rescale-v",
                    "rescale-T",
                    "reduce-T",
                    "berendsen",
                    "andersen",
                    "svr",
                    "initial",
                    "not_controlled",
                ],
            ],
            "ion_velocities": ["CHARACTER", ["default", "from_input"]],
            "nraise": ["INTEGER", []],
            "pot_extrapolation": [
                "CHARACTER",
                ["none", "atomic", "first_order", "second_order"],
            ],
            "refold_pos": ["LOGICAL", []],
            "remove_rigid_rot": ["LOGICAL", []],
            "tempw": ["REAL", []],
            "tolp": ["REAL", []],
            "trust_radius_ini": ["REAL", []],
            "trust_radius_max": ["REAL", []],
            "trust_radius_min": ["REAL", []],
            "upscale": ["REAL", []],
            "w_1": ["REAL", []],
            "w_2": ["REAL", []],
            "wfc_extrapolation": ["CHARACTER", ["none", "first_order", "second_order"]],
        },
        "SYSTEM": {
            "A, B, C, cosAB, cosAC, cosBC": ["REAL", []],
            "Hubbard_J(i,ityp), (i,ityp) = (1,1) ... (3,ntyp)": ["REAL", []],
            "Hubbard_J0(i), i=1,ntype": ["REAL", []],
            "Hubbard_U(i), i=1,ntyp": ["REAL", []],
            "Hubbard_V(na,nb,k), (na,nb,k) = (1,1,1) ... (natx,27*natx,4)": [
                "REAL",
                [],
            ],
            "Hubbard_alpha(i), i=1,ntyp": ["REAL", []],
            "Hubbard_beta(i), i=1,ntyp": ["REAL", []],
            "Hubbard_parameters": ["CHARACTER", ["input", "file"]],
            "U_projection_type": [
                "CHARACTER",
                ["atomic", "ortho-atomic", "norm-atomic", "file", "pseudo"],
            ],
            "ace": ["LOGICAL", []],
            "angle1(i), i=1,ntyp": ["REAL", []],
            "angle2(i), i=1,ntyp": ["REAL", []],
            "assume_isolated": [
                "CHARACTER",
                [
                    "none",
                    "makov-payne",
                    "m-p",
                    "mp",
                    "martyna-tuckerman",
                    "m-t",
                    "mt",
                    "esm",
                    "2D",
                ],
            ],
            "block": ["LOGICAL", []],
            "block_1": ["REAL", []],
            "block_2": ["REAL", []],
            "block_height": ["REAL", []],
            "celldm(i), i=1,6": ["REAL", []],
            "constrained_magnetization": ["CHARACTER", []],
            "degauss": ["REAL", []],
            "dftd3_threebody": ["LOGICAL", []],
            "dftd3_version": [
                "integer",
                [
                    "dftd3_version=2",
                    "dftd3_version=3",
                    "dftd3_version=4",
                    "dftd3_version=5",
                    "dftd3_version=6",
                ],
            ],
            "eamp": ["REAL", []],
            "ecfixed": ["REAL", []],
            "ecutfock": ["REAL", []],
            "ecutrho": ["REAL", []],
            "ecutvcut": ["REAL", []],
            "ecutwfc": ["REAL", []],
            "edir": ["INTEGER", []],
            "emaxpos": ["REAL", []],
            "ensemble_energies": ["LOGICAL", []],
            "eopreg": ["REAL", []],
            "esm_bc": ["CHARACTER", []],
            "esm_efield": ["REAL", []],
            "esm_nfit": ["INTEGER", []],
            "esm_w": ["REAL", []],
            "exx_fraction": ["REAL", []],
            "exxdiv_treatment": [
                "CHARACTER",
                ["gygi-baldereschi", "vcut_spherical", "vcut_ws", "none"],
            ],
            "fcp_mu": ["REAL", []],
            "fixed_magnetization(i), i=1,3": ["REAL", []],
            "force_symmorphic": ["LOGICAL", []],
            "ibrav": ["INTEGER", []],
            "input_dft": ["CHARACTER", []],
            "lambda": ["REAL", []],
            "lda_plus_u": ["LOGICAL", []],
            "lda_plus_u_kind": ["INTEGER", []],
            "lforcet": ["LOGICAL", []],
            "localization_thr": ["REAL", []],
            "london": ["LOGICAL", []],
            "london_c6(i), i=1,ntyp": ["REAL", []],
            "london_rcut": ["REAL", []],
            "london_rvdw(i), i=1,ntyp": ["REAL", []],
            "london_s6": ["REAL", []],
            "lspinorb": ["LOGICAL", []],
            "nat": ["INTEGER", []],
            "nbnd": ["INTEGER", []],
            "no_t_rev": ["LOGICAL", []],
            "noinv": ["LOGICAL", []],
            "noncolin": ["LOGICAL", []],
            "nosym": ["LOGICAL", []],
            "nosym_evc": ["LOGICAL", []],
            "nqx1, nqx2, nqx3": ["INTEGER", []],
            "nr1, nr2, nr3": ["INTEGER", []],
            "nr1s, nr2s, nr3s": ["INTEGER", []],
            "nspin": ["INTEGER", []],
            "ntyp": ["INTEGER", []],
            "occupations": [
                "CHARACTER",
                [
                    "smearing",
                    "tetrahedra",
                    "tetrahedra_lin",
                    "tetrahedra_opt",
                    "fixed",
                    "from_input",
                ],
            ],
            "one_atom_occupations": ["LOGICAL", []],
            "origin_choice": ["INTEGER", []],
            "q2sigma": ["REAL", []],
            "qcutz": ["REAL", []],
            "relaxz": ["LOGICAL", []],
            "report": ["INTEGER", []],
            "rhombohedral": ["LOGICAL", []],
            "screening_parameter": ["REAL", []],
            "smearing": [
                "CHARACTER",
                [
                    "gaussian",
                    "gauss",
                    "methfessel-paxton",
                    "m-p",
                    "mp",
                    "marzari-vanderbilt",
                    "cold",
                    "m-v",
                    "mv",
                    "fermi-dirac",
                    "f-d",
                    "fd",
                ],
            ],
            "space_group": ["INTEGER", []],
            "starting_charge(i), i=1,ntyp": ["REAL", []],
            "starting_magnetization(i), i=1,ntyp": ["REAL", []],
            "starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,ntyp)": [
                "REAL",
                [],
            ],
            "starting_spin_angle": ["LOGICAL", []],
            "tot_charge": ["REAL", []],
            "tot_magnetization": ["REAL", []],
            "ts_vdw_econv_thr": ["REAL", []],
            "ts_vdw_isolated": ["LOGICAL", []],
            "uniqueb": ["LOGICAL", []],
            "use_all_frac": ["LOGICAL", []],
            "vdw_corr": ["CHARACTER", []],
            "x_gamma_extrapolation": ["LOGICAL", []],
            "xdm": ["LOGICAL", []],
            "xdm_a1": ["REAL", []],
            "xdm_a2": ["REAL", []],
            "zgate": ["REAL", []],
        },
        "ATOMIC_FORCES": {"X": ["CHARACTER", []], "fx, fy, fz": ["REAL", []]},
        "ATOMIC_POSITIONS": {
            "Card's options:": [
                "Card's options:",
                ["alat", "bohr", "angstrom", "crystal", "crystal_sg"],
            ],
            "X": ["CHARACTER", []],
            "if_pos(1), if_pos(2), if_pos(3)": ["INTEGER", []],
            "x, y, z": ["REAL", []],
        },
        "ATOMIC_SPECIES": {
            "Mass_X": ["REAL", []],
            "PseudoPot_X": ["CHARACTER", []],
            "X": ["CHARACTER", []],
        },
        "ATOMIC_VELOCITIES": {"V": ["CHARACTER", []], "vx, vy, vz": ["REAL", []]},
        "CELL_PARAMETERS": {
            "Card's options:": ["Card's options:", []],
            "v1, v2, v3": ["REAL", []],
        },
        "CONSTRAINTS": {
            "constr(1), constr(2), constr(3), constr(4)": ["", []],
            "constr_target": ["REAL", []],
            "constr_tol": ["REAL", []],
            "constr_type": [
                "CHARACTER",
                [
                    "type_coord",
                    "atom_coord",
                    "distance",
                    "planar_angle",
                    "torsional_angle",
                    "bennett_proj",
                ],
            ],
            "nconstr": ["INTEGER", []],
        },
        "K_POINTS": {
            "Card's options:": [
                "Card's options:",
                [
                    "tpiba",
                    "automatic",
                    "crystal",
                    "gamma",
                    "tpiba_b",
                    "crystal_b",
                    "tpiba_c",
                    "crystal_c",
                ],
            ],
            "nk1, nk2, nk3": ["INTEGER", []],
            "nks": ["INTEGER", []],
            "sk1, sk2, sk3": ["INTEGER", []],
            "xk_x, xk_y, xk_z, wk": ["REAL", []],
        },
        "OCCUPATIONS": {"f_inp1": ["REAL", []], "f_inp2": ["REAL", []]},
    },
}

default_parameters = {
    "BANDS": {
        "BANDS": {
            "filband": "bands.out",
            "filp": "p_avg.dat",
            "firstk, lastk": 1e30,
            "lp": False,
            "lsigma(i), i=1,3": True,
            "lsym": True,
            "no_overlap": True,
            "outdir": "valueoftheESPRESSO_TMPDIRenvironmentvariableifset;\n"
            "currentdirectory(./)otherwise",
            "plot_2d": False,
            "prefix": "pwscf",
            "spin_component": 1e30,
        }
    },
    "DOS": {
        "DOS": {
            "DeltaE": 1e30,
            "Emin, Emax": 1e30,
            "bz_sum": "smearingifdegaussisgivenininput;\n"
            "optionsreadfromthexmldatafileotherwise.",
            "degauss": 1e30,
            "fildos": "prefix.dos",
            "ngauss": 1e30,
            "outdir": "valueoftheESPRESSO_TMPDIRenvironmentvariableifset;\n"
            "currentdirectory(./)otherwise",
            "prefix": "pwscf",
        }
    },
    "NEB": {
        "PATH": {
            "CI_scheme": "no-CI",
            "ds": 1.0,
            "fcp_mu": 1e30,
            "fcp_tot_charge_first": 1e30,
            "fcp_tot_charge_last": 1e30,
            "first_last_opt": False,
            "k_max, k_min": 1e30,
            "lfcpopt": True,
            "minimum_image": False,
            "nstep_path": 1,
            "num_of_images": 0,
            "opt_scheme": "quick-min",
            "path_thr": 1e30,
            "restart_mode": "from_scratch",
            "string_method": "neb",
            "temp_req": 1e30,
            "use_freezing": False,
            "use_masses": False,
        },
        "ATOMIC_POSITIONS": {},
        "CLIMBING_IMAGES": {"index1, index2, ... indexN": 1e30},
    },
    "PP": {
        "INPUTPP": {
            "degauss_ldos": 1e30,
            "delta_e": 1e30,
            "emax": 1e30,
            "emin": 1e30,
            "filplot": "",
            "kband(i), i=1,2": 1e30,
            "kpoint(i), i=1,2": 1e30,
            "lsign": True,
            "outdir": "valueoftheESPRESSO_TMPDIRenvironmentvariableifset;\n"
            "currentdirectory(./)otherwise",
            "plot_num": 1e30,
            "prefix": "",
            "sample_bias": 1e30,
            "spin_component": 0,
            "spin_component(i), i=1,2": 1e30,
        },
        "PLOT": {
            "e1(i), \n\t\te2(i), \n\t\t \n\t\t  i=1,3": 1e30,
            "e1(i), \n\t\te2(i), \n\t\te3(i), \n\t\t \n\t\t  i=1,3": 1e30,
            "e1(i), i=1,3": 1e30,
            "fileout": "standardoutput",
            "filepp(i), i=1,nfile": "filepp(1)=filplot",
            "iflag": 1e30,
            "interpolation": "fourier",
            "nfile": 1e30,
            "nx": 1e30,
            "nx, ny": 1e30,
            "nx, ny, nz": 1e30,
            "output_format": 1e30,
            "radius": 1e30,
            "weight(i), i=1,nfile": 1e30,
            "x0(i), i=1,3": 1e30,
        },
    },
    "PROJWFC": {
        "PROJWFC": {
            "DeltaE": 1e30,
            "Emin, Emax": 1e30,
            "degauss": 0.0,
            "filpdos": "(valueofprefixvariable)",
            "filproj": "(standardoutput)",
            "irmax(3,n_proj_boxes)": 1e30,
            "irmin(3,n_proj_boxes)": 1e30,
            "kresolveddos": False,
            "lbinary_data": False,
            "lsym": True,
            "lwrite_overlaps": False,
            "n_proj_boxes": 1,
            "ngauss": 0,
            "outdir": "valueoftheESPRESSO_TMPDIRenvironmentvariableifset;\n"
            "currentdirectory(./)otherwise",
            "pawproj": False,
            "plotboxes": False,
            "prefix": "pwscf",
            "tdosinboxes": False,
        }
    },
    "PW": {
        "CELL": {
            "cell_dofree": "all",
            "cell_dynamics": "",
            "cell_factor": 1e30,
            "press": 0.0,
            "press_conv_thr": 1e30,
            "wmass": 1e30,
        },
        "CONTROL": {
            "calculation": "scf",
            "dipfield": False,
            "disk_io": "seebelow",
            "dt": 20.0,
            "etot_conv_thr": 0.0001,
            "forc_conv_thr": 0.001,
            "gate": True,
            "gdir": 1e30,
            "iprint": 1e30,
            "lberry": False,
            "lelfield": False,
            "lfcpopt": True,
            "lkpoint_dir": True,
            "lorbm": False,
            "max_seconds": 1e30,
            "nberrycyc": 1,
            "nppstr": 1e30,
            "nstep": 1e30,
            "outdir": "valueoftheESPRESSO_TMPDIRenvironmentvariableifset;\n"
            "currentdirectory(./)otherwise",
            "prefix": "pwscf",
            "pseudo_dir": "valueofthe$ESPRESSO_PSEUDOenvironmentvariableifset;\n"
            "$HOME/espresso/pseudo/otherwise",
            "restart_mode": "from_scratch",
            "tefield": False,
            "title": "",
            "tprnfor": True,
            "tstress": False,
            "verbosity": "low",
            "wf_collect": True,
            "wfcdir": "sameasoutdir",
        },
        "ELECTRONS": {
            "adaptive_thr": False,
            "conv_thr": 1e-06,
            "conv_thr_init": 0.001,
            "conv_thr_multi": 0.1,
            "diago_cg_maxiter": 1e30,
            "diago_david_ndim": 2,
            "diago_full_acc": False,
            "diago_thr_init": 1e30,
            "diagonalization": "david",
            "efield": 0.0,
            "efield_cart(i), i=1,3": 1e30,
            "efield_phase": "none",
            "electron_maxstep": 100,
            "mixing_beta": 0.7,
            "mixing_fixed_ns": 0,
            "mixing_mode": "plain",
            "mixing_ndim": 8,
            "real_space": False,
            "scf_must_converge": True,
            "startingpot": "",
            "startingwfc": "atomic+random",
            "tqr": False,
        },
        "IONS": {
            "bfgs_ndim": 1,
            "delta_t": 1.0,
            "ion_dynamics": "",
            "ion_positions": "default",
            "ion_temperature": "not_controlled",
            "ion_velocities": "default",
            "nraise": 1,
            "pot_extrapolation": "atomic",
            "refold_pos": False,
            "remove_rigid_rot": False,
            "tempw": 300.0,
            "tolp": 100.0,
            "trust_radius_ini": 0.5,
            "trust_radius_max": 0.8,
            "trust_radius_min": 0.001,
            "upscale": 100.0,
            "w_1": 0.01,
            "w_2": 0.5,
            "wfc_extrapolation": "none",
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        "SYSTEM": {
            "A, B, C, cosAB, cosAC, cosBC": 1e30,
            "Hubbard_J(i,ityp), (i,ityp) = (1,1) ... (3,ntyp)": 1e30,
            "Hubbard_J0(i), i=1,ntype": 1e30,
            "Hubbard_U(i), i=1,ntyp": 1e30,
            "Hubbard_V(na,nb,k), (na,nb,k) = (1,1,1) ... (natx,27*natx,4)": 1e30,
            "Hubbard_alpha(i), i=1,ntyp": 1e30,
            "Hubbard_beta(i), i=1,ntyp": 1e30,
            "Hubbard_parameters": "input",
            "U_projection_type": "atomic",
            "ace": True,
            "angle1(i), i=1,ntyp": 1e30,
            "angle2(i), i=1,ntyp": 1e30,
            "assume_isolated": "none",
            "block": False,
            "block_1": 0.45,
            "block_2": 0.55,
            "block_height": 0.1,
            "celldm(i), i=1,6": 1e30,
            "constrained_magnetization": "",
            "degauss": 1e30,
            "dftd3_threebody": True,
            "dftd3_version": 3,
            "eamp": 1e30,
            "ecfixed": 0.0,
            "ecutfock": 1e30,
            "ecutrho": 1e30,
            "ecutvcut": 1e30,
            "ecutwfc": 1e30,
            "edir": 1e30,
            "emaxpos": 0.5,
            "ensemble_energies": False,
            "eopreg": 0.1,
            "esm_bc": "",
            "esm_efield": 1e30,
            "esm_nfit": 1e30,
            "esm_w": 1e30,
            "exx_fraction": 1e30,
            "exxdiv_treatment": "gygi-baldereschi",
            "fcp_mu": 1e30,
            "fixed_magnetization(i), i=1,3": 1e30,
            "force_symmorphic": False,
            "ibrav": 1e30,
            "input_dft": "readfrompseudopotentialfiles",
            "lambda": 1e30,
            "lda_plus_u": True,
            "lda_plus_u_kind": 0,
            "lforcet": True,
            "localization_thr": 0.0,
            "london": False,
            "london_c6(i), i=1,ntyp": 1e30,
            "london_rcut": 200.0,
            "london_rvdw(i), i=1,ntyp": 1e30,
            "london_s6": 0.75,
            "lspinorb": True,
            "nat": 1e30,
            "nbnd": 1e30,
            "no_t_rev": False,
            "noinv": False,
            "noncolin": False,
            "nosym": False,
            "nosym_evc": False,
            "nqx1, nqx2, nqx3": 1e30,
            "nr1, nr2, nr3": 1e30,
            "nr1s, nr2s, nr3s": 1e30,
            "nspin": 1,
            "ntyp": 1e30,
            "occupations": "",
            "one_atom_occupations": False,
            "origin_choice": 1,
            "q2sigma": 0.1,
            "qcutz": 0.0,
            "relaxz": False,
            "report": -1,
            "rhombohedral": True,
            "screening_parameter": 0.106,
            "smearing": "gaussian",
            "space_group": 0,
            "starting_charge(i), i=1,ntyp": 0.0,
            "starting_magnetization(i), i=1,ntyp": 1e30,
            "starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,ntyp)": 1e30,
            "starting_spin_angle": False,
            "tot_charge": 0.0,
            "tot_magnetization": 1e30,
            "ts_vdw_econv_thr": 1e-06,
            "ts_vdw_isolated": False,
            "uniqueb": False,
            "use_all_frac": False,
            "vdw_corr": "",
            "x_gamma_extrapolation": True,
            "xdm": False,
            "xdm_a1": 0.6836,
            "xdm_a2": 1.5045,
            "zgate": 0.5,
        },
        "ATOMIC_FORCES": {"X": "", "fx, fy, fz": 1e30},
        "ATOMIC_POSITIONS": {
            "Card's options:": "(DEPRECATED)alat",
            "X": "",
            "if_pos(1), if_pos(2), if_pos(3)": 1,
            "x, y, z": 1e30,
        },
        "ATOMIC_SPECIES": {"Mass_X": 1e30, "PseudoPot_X": "", "X": ""},
        "ATOMIC_VELOCITIES": {"V": "", "vx, vy, vz": 1e30},
        "CELL_PARAMETERS": {"Card's options:": "", "v1, v2, v3": 1e30},
        "CONSTRAINTS": {
            "constr(1), constr(2), constr(3), constr(4)": "",
            "constr_target": 1e30,
            "constr_tol": 1e30,
            "constr_type": "",
            "nconstr": 1e30,
        },
        "K_POINTS": {
            "Card's options:": "tbipa",
            "nk1, nk2, nk3": 1e30,
            "nks": 1e30,
            "sk1, sk2, sk3": 1e30,
            "xk_x, xk_y, xk_z, wk": 1e30,
        },
        "OCCUPATIONS": {"f_inp1": 1e30, "f_inp2": 1e30},
    },
}
