Commit aa7717d5 authored by Henning Glawe's avatar Henning Glawe
Browse files

update vdw-rvv10 functional setting: x_qe_VDW_RVV10 -> VDW_C_RVV10-GGA_C_PBE

parent 646e18bd
......@@ -1064,7 +1064,10 @@ VAN_DER_WAALS = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_RVV10",
'XC_functional_name': "VDW_C_RVV10",
}],
'xc_terms_subtract': [{
'XC_functional_name': "GGA_C_PBE",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vv10",
......
......@@ -292,7 +292,7 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
]
qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
{
"XC_functional": "GGA_C_PBE+GGA_X_RPW86+x_qe_VDW_RVV10",
"XC_functional": "GGA_X_RPW86+VDW_C_RVV10",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -310,14 +310,11 @@ qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
"x_qe_xc_inlc_name": "vv10"
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "GGA_X_RPW86"
},
{
"XC_functional_name": "x_qe_VDW_RVV10"
"XC_functional_name": "VDW_C_RVV10"
}
]
qe_xc: 0.00 HCTH ( 0 0 5 5 0 0)
......
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