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nomad-lab
parser-quantum-espresso
Commits
a6eee81b
Commit
a6eee81b
authored
Dec 04, 2017
by
Henning Glawe
Browse files
update reference XC testsuite log
parent
74f8619b
Changes
1
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Side-by-side
test/xc_functionals/refactor_test/testuite-xc.ref.log
View file @
a6eee81b
...
...
@@ -243,7 +243,7 @@ qe_xc: 0.00 PZ ( 1 1 0 0 0 0)
]
qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
{
"XC_functional": "
VDW_C_DF1+x_qe_
GGA_X_OPTB86_VDW",
"XC_functional": "GGA_X_OPTB86_VDW
_x_qe+VDW_C_DF1
",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -259,10 +259,10 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
}
[
{
"XC_functional_name": "
VDW_C_DF1
"
"XC_functional_name": "
GGA_X_OPTB86_VDW_x_qe
"
},
{
"XC_functional_name": "
x_qe_GGA_X_OPTB86_VDW
"
"XC_functional_name": "
VDW_C_DF1
"
}
]
qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
...
...
@@ -645,7 +645,7 @@ qe_xc: 0.00 LDA ( 1 1 0 0 0 0)
]
qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
{
"XC_functional": "
0.810*GGA_C_LYP+0.720*
GGA_X_B
88+0.200*HF_X+0.190*LDA_C_VWN
",
"XC_functional": "
HYB_
GGA_X
C
_B
3LYP
",
"x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp",
...
...
@@ -661,25 +661,12 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
}
[
{
"XC_functional_name": "GGA_C_LYP",
"XC_functional_weight": 0.81
},
{
"XC_functional_name": "GGA_X_B88",
"XC_functional_weight": 0.72
},
{
"XC_functional_name": "HF_X",
"XC_functional_weight": 0.2
},
{
"XC_functional_name": "LDA_C_VWN",
"XC_functional_weight": 0.19
"XC_functional_name": "HYB_GGA_XC_B3LYP"
}
]
qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
{
"XC_functional": "
0.810*
GGA_C_LYP
+GGA_X_B88+0.190*LDA_C_VWN
",
"XC_functional": "GGA_
X
C_
B3
LYP
_x_qe
",
"x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp",
...
...
@@ -695,15 +682,7 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
}
[
{
"XC_functional_name": "GGA_C_LYP",
"XC_functional_weight": 0.81
},
{
"XC_functional_name": "GGA_X_B88"
},
{
"XC_functional_name": "LDA_C_VWN",
"XC_functional_weight": 0.19
"XC_functional_name": "GGA_XC_B3LYP_x_qe"
}
]
qe_xc: 0.00 SLA PW PBX PBC (1434)
...
...
@@ -732,7 +711,7 @@ qe_xc: 0.00 SLA PW PBX PBC (1434)
]
qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
{
"XC_functional": "
GGA_C_PBE+x_qe_
HYB_GGA_X_GAU
P
",
"XC_functional": "HYB_GGA_X
C
_GAU
_PBE_x_qe
",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -748,10 +727,7 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "x_qe_HYB_GGA_X_GAUP"
"XC_functional_name": "HYB_GGA_XC_GAU_PBE_x_qe"
}
]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
...
...
@@ -852,7 +828,7 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476)
]
qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
{
"XC_functional": "
GGA_C_PBE+
HYB_GGA_XC_HSE06",
"XC_functional": "HYB_GGA_XC_HSE06",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -868,18 +844,12 @@ qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "HYB_GGA_XC_HSE06",
"XC_functional_parameters": {
"exx_mixing": 0.25
}
"XC_functional_name": "HYB_GGA_XC_HSE06"
}
]
qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
{
"XC_functional": "GGA_C_PBE+
HYB_
GGA_X
C_HSE06
",
"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",
...
...
@@ -898,10 +868,7 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "HYB_GGA_XC_HSE06",
"XC_functional_parameters": {
"exx_mixing": 0.0
}
"XC_functional_name": "GGA_X_PBE"
}
]
qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
...
...
@@ -930,7 +897,7 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
]
qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
{
"XC_functional": "
GGA_C_PBE+0.750*
GGA_X_PBE
+0.250*HF_X
",
"XC_functional": "
HYB_
GGA_X
C
_PBE
H
",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -946,15 +913,7 @@ qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "GGA_X_PBE",
"XC_functional_weight": 0.75
},
{
"XC_functional_name": "HF_X",
"XC_functional_weight": 0.25
"XC_functional_name": "HYB_GGA_XC_PBEH"
}
]
qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0)
...
...
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