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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-quantum-espresso
Commits
e1e9f5bb
Commit
e1e9f5bb
authored
7 years ago
by
Henning Glawe
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remove LDA_C_PW from pbesol gradient correction
parent
bbfffdf2
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parser/parser-quantum-espresso/QuantumEspressoXC.py
+3
-0
3 additions, 0 deletions
parser/parser-quantum-espresso/QuantumEspressoXC.py
test/xc_functionals/refactor_test/testuite-xc.ref.log
+0
-3
0 additions, 3 deletions
test/xc_functionals/refactor_test/testuite-xc.ref.log
with
3 additions
and
3 deletions
parser/parser-quantum-espresso/QuantumEspressoXC.py
+
3
−
0
View file @
e1e9f5bb
...
@@ -887,6 +887,9 @@ CORRELATION_GRADIENT_CORRECTION = [
...
@@ -887,6 +887,9 @@ CORRELATION_GRADIENT_CORRECTION = [
'
xc_terms
'
:
[{
'
xc_terms
'
:
[{
'
XC_functional_name
'
:
"
GGA_C_PBE_SOL
"
,
'
XC_functional_name
'
:
"
GGA_C_PBE_SOL
"
,
}],
}],
'
xc_terms_subtract
'
:
[{
'
XC_functional_name
'
:
'
LDA_C_PW
'
,
}],
'
xc_section_method
'
:
{
'
xc_section_method
'
:
{
'
x_qe_xc_igcc_name
'
:
"
psc
"
,
'
x_qe_xc_igcc_name
'
:
"
psc
"
,
'
x_qe_xc_igcc_comment
'
:
"
PBEsol corr
"
,
'
x_qe_xc_igcc_comment
'
:
"
PBEsol corr
"
,
...
...
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test/xc_functionals/refactor_test/testuite-xc.ref.log
+
0
−
3
View file @
e1e9f5bb
...
@@ -373,9 +373,6 @@ qe_xc: 0.00 PBESOL ( 1 4 10 8 0 0)
...
@@ -373,9 +373,6 @@ qe_xc: 0.00 PBESOL ( 1 4 10 8 0 0)
},
},
{
{
"XC_functional_name": "GGA_X_PBE_SOL"
"XC_functional_name": "GGA_X_PBE_SOL"
},
{
"XC_functional_name": "LDA_C_PW"
}
}
]
]
qe_xc: 0.00 EV93 ( 1 4 25 0 0 0)
qe_xc: 0.00 EV93 ( 1 4 25 0 0 0)
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