testuite-xc.ref.log 26.5 KB
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qe_xc: 0.00 PBE ( 1 4 3 4 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.00 SLA  PZ NOGX NOGC (1100)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
qe_xc: 0.00 SLA  PW   TPSS TPSS ( 1 4 7 6 0)
{
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  "XC_functional": "MGGA_C_TPSS+MGGA_X_TPSS",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 6,
  "x_qe_xc_igcc_comment": "TPSS Meta-GGA (Espresso-version < 5.1)",
  "x_qe_xc_igcc_name": "tpss",
  "x_qe_xc_igcx": 7,
  "x_qe_xc_igcx_comment": "TPSS Meta-GGA (Espresso-version < 5.1)",
  "x_qe_xc_igcx_name": "tpss"
}
[
  {
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    "XC_functional_name": "MGGA_C_TPSS"
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  },
  {
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    "XC_functional_name": "MGGA_X_TPSS"
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  }
]
qe_xc: 0.00 PZ ( 1 1 0 0 0)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
qe_xc: 0.00 PW86PBE ( 1  4 21  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PW86",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 21,
  "x_qe_xc_igcx_comment": "Perdew-Wang (1986) exchange",
  "x_qe_xc_igcx_name": "pw86"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PW86"
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  }
]
qe_xc: 0.00 OPTBK88 ( 1  4 23  1 0 0)
{
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  "XC_functional": "GGA_C_P86+GGA_X_OPTB88_VDW",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 1,
  "x_qe_xc_igcc_comment": "Perdew86",
  "x_qe_xc_igcc_name": "p86",
  "x_qe_xc_igcx": 23,
  "x_qe_xc_igcx_comment": "optB88  exchange",
  "x_qe_xc_igcx_name": "obk8"
}
[
  {
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    "XC_functional_name": "GGA_C_P86"
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  },
  {
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    "XC_functional_name": "GGA_X_OPTB88_VDW"
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  }
]
qe_xc: 0.00 SLA  PW   TPSS TPSS ( 1  4  0  0 0 1)
{
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  "XC_functional": "MGGA_C_TPSS+MGGA_X_TPSS",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_imeta": 1,
  "x_qe_xc_imeta_comment": "TPSS Meta-GGA",
  "x_qe_xc_imeta_name": "tpss"
}
[
  {
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    "XC_functional_name": "MGGA_C_TPSS"
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  },
  {
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    "XC_functional_name": "MGGA_X_TPSS"
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  }
]
qe_xc: 0.00 WC ( 1  4 11  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_WC",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 11,
  "x_qe_xc_igcx_comment": "Wu-Cohen",
  "x_qe_xc_igcx_name": "wcx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_WC"
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  }
]
qe_xc: 0.00 REVPBE ( 1  4  4  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE_R",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 4,
  "x_qe_xc_igcx_comment": "revised PBE by Zhang-Yang",
  "x_qe_xc_igcx_name": "rpb"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE_R"
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  }
]
qe_xc: 0.00 VDW-DF-C09 ( 1  4 16  0 1 0)
{
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  "XC_functional": "GGA_X_C09X+VDW_C_DF1",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 16,
  "x_qe_xc_igcx_comment": "Cooper 09",
  "x_qe_xc_igcx_name": "c09x",
  "x_qe_xc_inlc": 1,
  "x_qe_xc_inlc_comment": "vdW-DF1",
  "x_qe_xc_inlc_name": "vdw1"
}
[
  {
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    "XC_functional_name": "GGA_X_C09X"
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  },
  {
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    "XC_functional_name": "VDW_C_DF1"
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  }
]
qe_xc: 0.00 PZ ( 1  1  0  0 0 0)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
qe_xc: 0.00 VDW-DF-OB86 ( 1  4 24  0 1 0)
{
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  "XC_functional": "VDW_C_DF1+x_qe_GGA_X_OPTB86_VDW",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 24,
  "x_qe_xc_igcx_comment": "optB86b exchange",
  "x_qe_xc_igcx_name": "ob86",
  "x_qe_xc_inlc": 1,
  "x_qe_xc_inlc_comment": "vdW-DF1",
  "x_qe_xc_inlc_name": "vdw1"
}
[
  {
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    "XC_functional_name": "VDW_C_DF1"
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  },
  {
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    "XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
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  }
]
qe_xc: 0.00 RVV10 ( 1  4 13  4 3 0)
{
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  "XC_functional": "GGA_X_RPW86+VDW_C_RVV10",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 13,
  "x_qe_xc_igcx_comment": "revised PW86",
  "x_qe_xc_igcx_name": "rw86",
  "x_qe_xc_inlc": 3,
  "x_qe_xc_inlc_comment": "rVV10",
  "x_qe_xc_inlc_name": "vv10"
}
[
  {
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    "XC_functional_name": "GGA_X_RPW86"
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  },
  {
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    "XC_functional_name": "VDW_C_RVV10"
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  }
]
qe_xc: 0.00 HCTH ( 0  0  5  5 0 0)
{
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  "XC_functional": "GGA_XC_HCTH_120",
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  "x_qe_xc_igcc": 5,
  "x_qe_xc_igcc_comment": "Cambridge exch, Handy et al, HCTH/120",
  "x_qe_xc_igcc_name": "hcth",
  "x_qe_xc_igcx": 5,
  "x_qe_xc_igcx_comment": "Cambridge exch, Handy et al, HCTH/120",
  "x_qe_xc_igcx_name": "hcth"
}
[
  {
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    "XC_functional_name": "GGA_XC_HCTH_120"
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  }
]
qe_xc: 0.00 OLYP ( 0  3  6  3 0 0)
{
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  "XC_functional": "GGA_C_LYP+GGA_X_OPTX",
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  "x_qe_xc_icorr": 3,
  "x_qe_xc_icorr_comment": "Lee-Yang-Parr",
  "x_qe_xc_icorr_name": "lyp",
  "x_qe_xc_igcc": 3,
  "x_qe_xc_igcc_comment": "Lee-Yang-Parr",
  "x_qe_xc_igcc_name": "blyp",
  "x_qe_xc_igcx": 6,
  "x_qe_xc_igcx_comment": "Handy's exchange functional",
  "x_qe_xc_igcx_name": "optx"
}
[
  {
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    "XC_functional_name": "GGA_C_LYP"
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  },
  {
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    "XC_functional_name": "GGA_X_OPTX"
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  }
]
qe_xc: 0.00 PBESOL ( 1  4 10  8 0 0)
{
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  "XC_functional": "GGA_C_PBE_SOL+GGA_X_PBE_SOL",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 8,
  "x_qe_xc_igcc_comment": "PBEsol corr",
  "x_qe_xc_igcc_name": "psc",
  "x_qe_xc_igcx": 10,
  "x_qe_xc_igcx_comment": "PBEsol exchange",
  "x_qe_xc_igcx_name": "psx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE_SOL"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE_SOL"
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  }
]
qe_xc: 0.00 EV93 ( 1  4 25  0 0 0)
{
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  "XC_functional": "GGA_X_EV93+LDA_C_PW",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 25,
  "x_qe_xc_igcx_comment": "Engel-Vosko exchange",
  "x_qe_xc_igcx_name": "evx"
}
[
  {
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    "XC_functional_name": "GGA_X_EV93"
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  },
  {
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    "XC_functional_name": "LDA_C_PW"
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  }
]
qe_xc: 0.00 SOGGA ( 1  4 17  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_SOGGA",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 17,
  "x_qe_xc_igcx_comment": "sogga",
  "x_qe_xc_igcx_name": "sox"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_SOGGA"
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  }
]
qe_xc: 0.00 PBE ( 1  4  3  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.00 PW91 ( 1  4  2  2 0 0)
{
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  "XC_functional": "GGA_C_PW91+GGA_X_PW91",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 2,
  "x_qe_xc_igcc_comment": "Perdew-Wang 91 corr.",
  "x_qe_xc_igcc_name": "ggc",
  "x_qe_xc_igcx": 2,
  "x_qe_xc_igcx_comment": "Perdew-Wang 91",
  "x_qe_xc_igcx_name": "ggx"
}
[
  {
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    "XC_functional_name": "GGA_C_PW91"
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  },
  {
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    "XC_functional_name": "GGA_X_PW91"
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  }
]
qe_xc: 0.00 SLA+PW+Q2DX+Q2DC ( 1  4 19 12 0 0)
{
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  "XC_functional": "GGA_C_Q2D+GGA_X_Q2D",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 12,
  "x_qe_xc_igcc_comment": "Q2D correlation grad corr",
  "x_qe_xc_igcc_name": "q2dc",
  "x_qe_xc_igcx": 19,
  "x_qe_xc_igcx_comment": "Q2D exchange grad corr",
  "x_qe_xc_igcx_name": "q2dx"
}
[
  {
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    "XC_functional_name": "GGA_C_Q2D"
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  },
  {
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    "XC_functional_name": "GGA_X_Q2D"
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  }
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
{
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  "XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 4,
  "x_qe_xc_igcx_comment": "revised PBE by Zhang-Yang",
  "x_qe_xc_igcx_name": "rpb",
  "x_qe_xc_inlc": 1,
  "x_qe_xc_inlc_comment": "vdW-DF1",
  "x_qe_xc_inlc_name": "vdw1"
}
[
  {
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    "XC_functional_name": "GGA_X_PBE_R"
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  },
  {
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    "XC_functional_name": "VDW_C_DF1"
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  }
]
qe_xc: 0.00 VDW-DF-OBK8 ( 1  4 23  0 1 0)
{
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  "XC_functional": "GGA_X_OPTB88_VDW+VDW_C_DF1",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 23,
  "x_qe_xc_igcx_comment": "optB88  exchange",
  "x_qe_xc_igcx_name": "obk8",
  "x_qe_xc_inlc": 1,
  "x_qe_xc_inlc_comment": "vdW-DF1",
  "x_qe_xc_inlc_name": "vdw1"
}
[
  {
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    "XC_functional_name": "GGA_X_OPTB88_VDW"
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  },
  {
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    "XC_functional_name": "VDW_C_DF1"
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  }
]
qe_xc: 0.00 VDW-DF ( 1  4  4  0 1 0)
{
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  "XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 4,
  "x_qe_xc_igcx_comment": "revised PBE by Zhang-Yang",
  "x_qe_xc_igcx_name": "rpb",
  "x_qe_xc_inlc": 1,
  "x_qe_xc_inlc_comment": "vdW-DF1",
  "x_qe_xc_inlc_name": "vdw1"
}
[
  {
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    "XC_functional_name": "GGA_X_PBE_R"
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  },
  {
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    "XC_functional_name": "VDW_C_DF1"
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  }
]
qe_xc: 0.00 VDW-DF2 ( 1  4 13  0 2 0)
{
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  "XC_functional": "GGA_X_RPW86+VDW_C_DF2",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcx": 13,
  "x_qe_xc_igcx_comment": "revised PW86",
  "x_qe_xc_igcx_name": "rw86",
  "x_qe_xc_inlc": 2,
  "x_qe_xc_inlc_comment": "vdW-DF2",
  "x_qe_xc_inlc_name": "vdw2"
}
[
  {
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    "XC_functional_name": "GGA_X_RPW86"
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  },
  {
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    "XC_functional_name": "VDW_C_DF2"
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  }
]
qe_xc: 0.00 B86BPBE ( 1  4 22  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_B86_MGC",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 22,
  "x_qe_xc_igcx_comment": "Becke (1986) exchange",
  "x_qe_xc_igcx_name": "b86b"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_B86_MGC"
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  }
]
qe_xc: 0.00 'PZ' (1100)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
qe_xc: 0.00 'P (1100)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
qe_xc: 0.00 LDA ( 1  1  0  0 0 0)
{
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  "XC_functional": "LDA_C_PZ+LDA_X",
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  "x_qe_xc_icorr": 1,
  "x_qe_xc_icorr_comment": "Perdew-Zunger",
  "x_qe_xc_icorr_name": "pz",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla"
}
[
  {
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    "XC_functional_name": "LDA_C_PZ"
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  },
  {
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    "XC_functional_name": "LDA_X"
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  }
]
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qe_xc: 0.20 B3LYP ( 7 12  9  7 0 0)
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{
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  "XC_functional": "0.810*GGA_C_LYP+0.720*GGA_X_B88+0.200*HF_X+0.190*LDA_C_VWN",
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  "x_qe_xc_icorr": 12,
  "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
  "x_qe_xc_icorr_name": "b3lp",
  "x_qe_xc_iexch": 7,
  "x_qe_xc_iexch_comment": "B3LYP(Slater*0.80+HF*0.20)",
  "x_qe_xc_iexch_name": "b3lp",
  "x_qe_xc_igcc": 7,
  "x_qe_xc_igcc_comment": "B3LYP (Lee-Yang-Parr*0.81)",
  "x_qe_xc_igcc_name": "b3lp",
  "x_qe_xc_igcx": 9,
  "x_qe_xc_igcx_comment": "B3LYP (Becke88*0.72)",
  "x_qe_xc_igcx_name": "b3lp"
}
[
  {
    "XC_functional_name": "GGA_C_LYP",
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    "XC_functional_weight": 0.81
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  },
  {
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    "XC_functional_name": "GGA_X_B88",
    "XC_functional_weight": 0.72
  },
  {
    "XC_functional_name": "HF_X",
    "XC_functional_weight": 0.2
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  },
  {
    "XC_functional_name": "LDA_C_VWN",
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    "XC_functional_weight": 0.19
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  }
]
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qe_xc: 0.00 B3LYP ( 7 12  9  7 0 0)
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{
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  "XC_functional": "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN",
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  "x_qe_xc_icorr": 12,
  "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
  "x_qe_xc_icorr_name": "b3lp",
  "x_qe_xc_iexch": 7,
  "x_qe_xc_iexch_comment": "B3LYP(Slater*0.80+HF*0.20)",
  "x_qe_xc_iexch_name": "b3lp",
  "x_qe_xc_igcc": 7,
  "x_qe_xc_igcc_comment": "B3LYP (Lee-Yang-Parr*0.81)",
  "x_qe_xc_igcc_name": "b3lp",
  "x_qe_xc_igcx": 9,
  "x_qe_xc_igcx_comment": "B3LYP (Becke88*0.72)",
  "x_qe_xc_igcx_name": "b3lp"
}
[
  {
    "XC_functional_name": "GGA_C_LYP",
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    "XC_functional_weight": 0.81
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  },
  {
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    "XC_functional_name": "GGA_X_B88"
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  },
  {
    "XC_functional_name": "LDA_C_VWN",
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    "XC_functional_weight": 0.19
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  }
]
qe_xc: 0.00 SLA  PW PBX  PBC (1434)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.24 GAUP ( 1  4 20  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+x_qe_HYB_GGA_X_GAUP",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 20,
  "x_qe_xc_igcx_comment": "Gau-PBE hybrid exchange",
  "x_qe_xc_igcx_name": "gaup"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "x_qe_HYB_GGA_X_GAUP"
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  }
]
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qe_xc: 0.00 GAUP ( 1  4 20  4 0 0)
{
  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 20,
  "x_qe_xc_igcx_comment": "Gau-PBE hybrid exchange",
  "x_qe_xc_igcx_name": "gaup"
}
[
  {
    "XC_functional_name": "GGA_C_PBE"
  },
  {
    "XC_functional_name": "GGA_X_PBE"
  }
]
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qe_xc: 0.00 SLA  PW   PBE  PBE ( 1 4 3 4 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.00 PBE (1434)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.00 SLA  PW   TPSS TPSS (1476)
{
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  "XC_functional": "MGGA_C_TPSS+MGGA_X_TPSS",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 6,
  "x_qe_xc_igcc_comment": "TPSS Meta-GGA (Espresso-version < 5.1)",
  "x_qe_xc_igcc_name": "tpss",
  "x_qe_xc_igcx": 7,
  "x_qe_xc_igcx_comment": "TPSS Meta-GGA (Espresso-version < 5.1)",
  "x_qe_xc_igcx_name": "tpss"
}
[
  {
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    "XC_functional_name": "MGGA_C_TPSS"
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  },
  {
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    "XC_functional_name": "MGGA_X_TPSS"
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  }
]
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qe_xc: 0.25 HSE ( 1  4 12  4 0 0)
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{
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  "XC_functional": "GGA_C_PBE+HYB_GGA_XC_HSE06",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
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  "x_qe_xc_igcx": 12,
  "x_qe_xc_igcx_comment": "HSE screened exchange",
  "x_qe_xc_igcx_name": "hse"
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}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "HYB_GGA_XC_HSE06",
    "XC_functional_parameters": {
      "exx_mixing": 0.25
    }
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  }
]
qe_xc: 0.00 HSE ( 1  4 12  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+HYB_GGA_XC_HSE06",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 12,
  "x_qe_xc_igcx_comment": "HSE screened exchange",
  "x_qe_xc_igcx_name": "hse"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
    "XC_functional_name": "HYB_GGA_XC_HSE06",
    "XC_functional_parameters": {
      "exx_mixing": 0.0
    }
  }
]
qe_xc: 0.00 SLA  PW   PBX  PBC ( 1 4 3 4 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.25 PBE0 ( 6  4  8  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 6,
  "x_qe_xc_iexch_comment": "PBE0 (Slater*0.75+HF*0.25)",
  "x_qe_xc_iexch_name": "pb0x",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 8,
  "x_qe_xc_igcx_comment": "PBE0 (PBE exchange*0.75)",
  "x_qe_xc_igcx_name": "pb0x"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
    "XC_functional_name": "GGA_X_PBE",
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    "XC_functional_weight": 0.75
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  },
  {
    "XC_functional_name": "HF_X",
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    "XC_functional_weight": 0.25
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  }
]
qe_xc: 0.00 PBE0 ( 6  4  8  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 6,
  "x_qe_xc_iexch_comment": "PBE0 (Slater*0.75+HF*0.25)",
  "x_qe_xc_iexch_name": "pb0x",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 8,
  "x_qe_xc_igcx_comment": "PBE0 (PBE exchange*0.75)",
  "x_qe_xc_igcx_name": "pb0x"
}
[
  {
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    "XC_functional_name": "GGA_C_PBE"
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  },
  {
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    "XC_functional_name": "GGA_X_PBE"
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  }
]
qe_xc: 0.00 SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
{
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  "XC_functional": "GGA_C_PBE+GGA_X_PBE",
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  "x_qe_xc_icorr": 4,
  "x_qe_xc_icorr_comment": "Perdew-Wang",
  "x_qe_xc_icorr_name": "pw",
  "x_qe_xc_iexch": 1,
  "x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
  "x_qe_xc_iexch_name": "sla",
  "x_qe_xc_igcc": 4,
  "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
  "x_qe_xc_igcc_name": "pbc",
  "x_qe_xc_igcx": 3,
  "x_qe_xc_igcx_comment": "Perdew-Burke-Ernzenhof exch",
  "x_qe_xc_igcx_name": "pbx"
}
[
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