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nomad-lab
parser-quantum-espresso
Commits
f07c7190
Commit
f07c7190
authored
Dec 08, 2017
by
Henning Glawe
Browse files
update XC test ref for
70bb9c2c
parent
70bb9c2c
Changes
1
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test/xc_functionals/refactor_test/testuite-xc.ref.log
View file @
f07c7190
...
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@@ -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": "GGA_X_OPTB86_VDW
_x_qe
+VDW_C_DF1",
"XC_functional": "GGA_X_OPTB86_VDW+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -259,7 +259,7 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
}
[
{
"XC_functional_name": "GGA_X_OPTB86_VDW
_x_qe
"
"XC_functional_name": "GGA_X_OPTB86_VDW"
},
{
"XC_functional_name": "VDW_C_DF1"
...
...
@@ -719,7 +719,7 @@ qe_xc: 0.00 SLA PW PBX PBC (1434)
]
qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
{
"XC_functional": "HYB_GGA_XC_GAU_PBE
_x_qe
",
"XC_functional": "HYB_GGA_XC_GAU_PBE",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
...
...
@@ -735,7 +735,7 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
}
[
{
"XC_functional_name": "HYB_GGA_XC_GAU_PBE
_x_qe
"
"XC_functional_name": "HYB_GGA_XC_GAU_PBE"
}
]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
...
...
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