Commit 3aef68ec authored by Henning Glawe's avatar Henning Glawe
Browse files

update vdw-df1 functional setting: x_qe_VDW_DF1 -> VDW_C_DF1-LDA_C_PW

parent 1206158d
......@@ -1038,7 +1038,10 @@ VAN_DER_WAALS = [
None,
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_DF1",
'XC_functional_name': "VDW_C_DF1",
}],
'xc_terms_subtract': [{
'XC_functional_name': "LDA_C_PW",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdw1",
......
......@@ -229,7 +229,7 @@ qe_xc: 0.00 REVPBE ( 1 4 4 4 0 0)
]
qe_xc: 0.00 VDW-DF-C09 ( 1 4 16 0 1 0)
{
"XC_functional": "GGA_X_C09X+LDA_C_PW+x_qe_VDW_DF1",
"XC_functional": "GGA_X_C09X+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -248,10 +248,7 @@ qe_xc: 0.00 VDW-DF-C09 ( 1 4 16 0 1 0)
"XC_functional_name": "GGA_X_C09X"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "x_qe_VDW_DF1"
"XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 PZ ( 1 1 0 0 0 0)
......@@ -274,7 +271,7 @@ 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": "LDA_C_PW+x_qe_GGA_X_OPTB86_VDW+x_qe_VDW_DF1",
"XC_functional": "VDW_C_DF1+x_qe_GGA_X_OPTB86_VDW",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -290,13 +287,10 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
}
[
{
"XC_functional_name": "LDA_C_PW"
"XC_functional_name": "VDW_C_DF1"
},
{
"XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
},
{
"XC_functional_name": "x_qe_VDW_DF1"
}
]
qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
......@@ -508,7 +502,7 @@ qe_xc: 0.00 SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0)
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
{
"XC_functional": "GGA_X_PBE_R+LDA_C_PW+x_qe_VDW_DF1",
"XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -527,15 +521,12 @@ qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
"XC_functional_name": "GGA_X_PBE_R"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "x_qe_VDW_DF1"
"XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF-OBK8 ( 1 4 23 0 1 0)
{
"XC_functional": "GGA_X_OPTB88_VDW+LDA_C_PW+x_qe_VDW_DF1",
"XC_functional": "GGA_X_OPTB88_VDW+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -554,15 +545,12 @@ qe_xc: 0.00 VDW-DF-OBK8 ( 1 4 23 0 1 0)
"XC_functional_name": "GGA_X_OPTB88_VDW"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "x_qe_VDW_DF1"
"XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1 0)
{
"XC_functional": "GGA_X_PBE_R+LDA_C_PW+x_qe_VDW_DF1",
"XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -581,10 +569,7 @@ qe_xc: 0.00 VDW-DF ( 1 4 4 0 1 0)
"XC_functional_name": "GGA_X_PBE_R"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "x_qe_VDW_DF1"
"XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF2 ( 1 4 13 0 2 0)
......
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