diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index bb9060e06b3b0de2b0bcca5fadae2efcb53e519a..b3742e2aa8e6dc46e36bc7227d74078515ef8be7 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -1155,6 +1155,11 @@ LIBXC_SHORTCUT = { 'XC_functional_name': "HYB_GGA_XC_B3LYP", }] }, + "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": { + 'xc_terms': [{ + 'XC_functional_name': "GGA_XC_B3LYP_x_qe", + }] + }, "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": { 'xc_terms': [{ 'XC_functional_name': "HYB_GGA_XC_PBEH",