<commit_before>{
  "control" : {
      "cyclic_block_size" : 16,
      "processing_unit" : "cpu",
      "std_evp_solver_type" : "lapack",
      "gen_evp_solver_type" : "lapack"
  },

  "parameters" : {
      "electronic_structure_method" : "ultrasoft_pseudopotential",

      "num_fv_states" : 40,

      "xc_functionals" : ["XC_LDA_X", "XC_LDA_C_PZ"],

      "smearing_width" : 0.025,

      "use_symmetry" : 1,

      "num_mag_dims" : 0,

      "gk_cutoff" : 6.0,
      "pw_cutoff" : 20.00,

      "energy_tol" : 1e-8,
      "potential_tol" : 1e-8,

      "num_dft_iter" : 100,

      "ngridk" : [4,4,4],

      "reduce_gvec": 0
  },

    "iterative_solver" : {
        "energy_tolerance" : 1e-12,
        "residual_tolerance" : 1e-6,
        "num_steps" : 20,
        "subspace_size" : 4,
        "type" : "davidson",
        "converge_by_energy" : 1
    },


    "unit_cell" : {

            "lattice_vectors" : [ [0, 3.80402, 3.80402],
                                  [3.80402, 0, 3.80402],
                                  [3.80402, 3.80402, 0]
                                ],

            "atom_types" : ["Li", "F"],

            "atom_files" : {
                "Li" : "Li.pz-s-rrkjus_psl.0.2.1.UPF.json",
                "F"  : "F.pz-n-rrkjus_psl.0.1.UPF.json"
            },

            "atoms" : {
                "F" : [
                    [0.5, 0.5, 0.5]
                ],
                "Li" : [
                    [0, 0, 0]
                ]
            }
        },

    "mixer" : {
        "beta" : 0.7,
        "type" : "broyden1",
        "max_history" : 8
    }

}<commit_msg>minor changes in LiF example<commit_after>{
  "control" : {
      "cyclic_block_size" : 16,
      "processing_unit" : "cpu",
      "std_evp_solver_type" : "lapack",
      "gen_evp_solver_type" : "lapack"
  },

  "parameters" : {
      "electronic_structure_method" : "ultrasoft_pseudopotential",

      "!num_fv_states" : 40,

      "xc_functionals" : ["XC_LDA_X", "XC_LDA_C_PZ"],

      "smearing_width" : 0.005,

      "use_symmetry" : 1,

      "num_mag_dims" : 0,

      "gk_cutoff" : 6.0,
      "pw_cutoff" : 20.00,

      "energy_tol" : 1e-8,
      "potential_tol" : 1e-8,

      "num_dft_iter" : 100,

      "ngridk" : [4,4,4]

  },

    "iterative_solver" : {
        "energy_tolerance" : 1e-2,
        "residual_tolerance" : 1e-6,
        "num_steps" : 20,
        "subspace_size" : 4,
        "type" : "davidson",
        "converge_by_energy" : 1
    },


    "unit_cell" : {

            "lattice_vectors" : [ [0, 3.80402, 3.80402],
                                  [3.80402, 0, 3.80402],
                                  [3.80402, 3.80402, 0]
                                ],

            "atom_types" : ["Li", "F"],

            "atom_files" : {
                "Li" : "Li.pz-s-rrkjus_psl.0.2.1.UPF.json",
                "F"  : "F.pz-n-rrkjus_psl.0.1.UPF.json"
            },

            "atoms" : {
                "F" : [
                    [0.5, 0.5, 0.5]
                ],
                "Li" : [
                    [0, 0, 0]
                ]
            }
        },

    "mixer" : {
        "beta" : 0.95,
        "type" : "broyden1",
        "max_history" : 8
    }

}
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{'dir': 'git-commits-cleaned', 'id': '809499', 'n_tokens_mistral': 1436, 'n_tokens_neox': 1242, 'n_words': 174}