gw_convergence_full_17.json

{
  "comment": null, 
  "@class": "AbinitInput", 
  "tags": [], 
  "abi_args": [
    [
      "kptopt", 
      1
    ], 
    [
      "shiftk", 
      [
        [
          0.0, 
          0.0, 
          0.0
        ]
      ]
    ], 
    [
      "ngkpt", 
      [
        10, 
        10, 
        10
      ]
    ], 
    [
      "nshiftk", 
      1
    ], 
    [
      "chksymbreak", 
      null
    ], 
    [
      "nspinor", 
      1
    ], 
    [
      "occopt", 
      3
    ], 
    [
      "nspden", 
      2
    ], 
    [
      "nband", 
      14
    ], 
    [
      "charge", 
      0.0
    ], 
    [
      "iscf", 
      -2
    ], 
    [
      "nsppol", 
      2
    ], 
    [
      "fband", 
      null
    ], 
    [
      "tsmear", 
      0.003674932248
    ], 
    [
      "istwfk", 
      "*1"
    ], 
    [
      "paral_kgb", 
      1
    ], 
    [
      "timopt", 
      -1
    ], 
    [
      "nbdbuf", 
      8
    ], 
    [
      "ecut", 
      2
    ], 
    [
      "prtsuscep", 
      0
    ], 
    [
      "gwmem", 
      "10"
    ], 
    [
      "gwpara", 
      2
    ], 
    [
      "inclvkb", 
      2
    ], 
    [
      "ppmfrq", 
      null
    ], 
    [
      "symsigma", 
      1
    ], 
    [
      "optdriver", 
      4
    ], 
    [
      "ecutsigx", 
      2
    ], 
    [
      "ecuteps", 
      2
    ], 
    [
      "gw_qprange", 
      1
    ], 
    [
      "ppmodel", 
      1
    ], 
    [
      "gwcalctyp", 
      "00"
    ], 
    [
      "toldfe", 
      1e-08
    ]
  ], 
  "decorators": [], 
  "pseudos": [
    {
      "l_max": 2, 
      "Z_val": 4.0, 
      "filepath": "/Users/setten/software/conda_install/setten_stack/abipy/abipy/data/pseudos/14si.pspnc", 
      "symbol": "Si", 
      "@module": "pymatgen.io.abinit.pseudos", 
      "Z": 14, 
      "type": "NcAbinitPseudo", 
      "basename": "14si.pspnc", 
      "@class": "NcAbinitPseudo", 
      "md5": "3916b143991b1cfa1542b130be320e5e"
    }
  ], 
  "structure": {
    "lattice": {
      "a": 3.86697462, 
      "c": 3.86697462, 
      "b": 3.86697462, 
      "matrix": [
        [
          3.3488982567096763, 
          0.0, 
          1.9334873100000005
        ], 
        [
          1.1162994189032256, 
          3.1573715557642927, 
          1.9334873100000005
        ], 
        [
          0.0, 
          0.0, 
          3.86697462
        ]
      ], 
      "volume": 40.88829179346891, 
      "beta": 59.99999999999999, 
      "gamma": 59.99999999999999, 
      "alpha": 59.99999999999999
    }, 
    "sites": [
      {
        "abc": [
          0.0, 
          0.0, 
          0.0
        ], 
        "xyz": [
          0.0, 
          0.0, 
          0.0
        ], 
        "label": "Si", 
        "species": [
          {
            "occu": 1.0, 
            "element": "Si"
          }
        ]
      }, 
      {
        "abc": [
          0.25, 
          0.25, 
          0.25
        ], 
        "xyz": [
          1.1162994189032256, 
          0.7893428889410732, 
          1.9334873100000003
        ], 
        "label": "Si", 
        "species": [
          {
            "occu": 1.0, 
            "element": "Si"
          }
        ]
      }
    ], 
    "@class": "Structure", 
    "@module": "abipy.core.structure"
  }, 
  "@module": "abipy.abio.inputs"
}