Commit 646e18bd authored by Henning Glawe's avatar Henning Glawe
Browse files

update vdw-df2 functional setting: x_qe_VDW_DF2 -> VDW_C_DF2-LDA_C_PW

parent 3aef68ec
......@@ -1051,7 +1051,10 @@ VAN_DER_WAALS = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_DF2",
'XC_functional_name': "VDW_C_DF2",
}],
'xc_terms_subtract': [{
'XC_functional_name': "LDA_C_PW",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdw2",
......
......@@ -132,7 +132,7 @@ qe_xc: 0.00 OPTBK88 ( 1 4 23 1 0 0)
]
qe_xc: 0.00 VDW-DF2 ( 0 413 0 2)
{
"XC_functional": "GGA_X_RPW86+LDA_C_PW-1.000*LDA_X+x_qe_VDW_DF2",
"XC_functional": "GGA_X_RPW86-1.000*LDA_X+VDW_C_DF2",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -147,15 +147,12 @@ qe_xc: 0.00 VDW-DF2 ( 0 413 0 2)
{
"XC_functional_name": "GGA_X_RPW86"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "LDA_X",
"XC_functional_weight": -1.0
},
{
"XC_functional_name": "x_qe_VDW_DF2"
"XC_functional_name": "VDW_C_DF2"
}
]
qe_xc: 0.00 SLA PW TPSS TPSS ( 1 4 0 0 0 1)
......@@ -574,7 +571,7 @@ qe_xc: 0.00 VDW-DF ( 1 4 4 0 1 0)
]
qe_xc: 0.00 VDW-DF2 ( 1 4 13 0 2 0)
{
"XC_functional": "GGA_X_RPW86+LDA_C_PW+x_qe_VDW_DF2",
"XC_functional": "GGA_X_RPW86+VDW_C_DF2",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
......@@ -593,10 +590,7 @@ qe_xc: 0.00 VDW-DF2 ( 1 4 13 0 2 0)
"XC_functional_name": "GGA_X_RPW86"
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "x_qe_VDW_DF2"
"XC_functional_name": "VDW_C_DF2"
}
]
qe_xc: 0.00 B86BPBE ( 1 4 22 4 0 0)
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment