diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index dbc786e1cba4aa757a26a03d42f6962cb0d0d3fe..f6b4446638861e2e1cdf11f4f0e32af58d27b2b0 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -657,7 +657,11 @@ EXCHANGE_GRADIENT_CORRECTION = [ }, { 'xc_terms': [{ - 'XC_functional_name': "x_qe_GGA_X_GAUP", + 'XC_functional_name': "x_qe_HYB_GGA_X_GAUP", + 'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0 + }, { + 'XC_functional_name': "GGA_X_PBE", + 'exx_compute_weight': lambda exx: 0.0 if (abs(exx) > 0.01) else 1.0 }], 'xc_section_method': { 'x_qe_xc_igcx_name': "gaup",