diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index a64dff5d99ba78ef985b50c357318067b676ebe8..c26d0a2c93ae11234425750f8171d2ac0ccdfbf9 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -242,7 +242,7 @@ EXCHANGE = [ }, { 'xc_terms': [{ - 'XC_functional_name': "LDA_X_KZK_x_qe", + 'XC_functional_name': "LDA_X_KZK", }], 'xc_section_method': { 'x_qe_xc_iexch_name': "kzk", @@ -363,7 +363,7 @@ CORRELATION = [ }, { 'xc_terms': [{ - 'XC_functional_name': "LDA_C_KZK_x_qe", + 'XC_functional_name': "LDA_C_KZK", }], 'xc_section_method': { 'x_qe_xc_icorr_name': "kzk", @@ -688,7 +688,7 @@ EXCHANGE_GRADIENT_CORRECTION = [ }, { 'xc_terms': [{ - 'XC_functional_name': "HYB_GGA_XC_GAU_PBE_x_qe", + 'XC_functional_name': "HYB_GGA_XC_GAU_PBE", 'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0 }, { 'XC_functional_name': "GGA_X_PBE", @@ -747,7 +747,7 @@ EXCHANGE_GRADIENT_CORRECTION = [ }, { 'xc_terms': [{ - 'XC_functional_name': "GGA_X_OPTB86_VDW_x_qe", + 'XC_functional_name': "GGA_X_OPTB86_VDW", }], 'xc_terms_remove': [{ 'XC_functional_name': 'LDA_X',