From f7ebd79d7d3bdb5f72218848890fe83d76a8e646 Mon Sep 17 00:00:00 2001 From: Henning Glawe <glaweh@debian.org> Date: Thu, 30 Nov 2017 12:36:19 +0100 Subject: [PATCH] remove LDA_C_PW from "old" tb09 --- parser/parser-quantum-espresso/QuantumEspressoXC.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 869fc6b..bdb76f9 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -916,6 +916,9 @@ CORRELATION_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "MGGA_C_TPSS", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_C_PW', + }], 'xc_section_method': { 'x_qe_xc_igcc_name': "tb09", 'x_qe_xc_igcc_comment': "TB09 Meta-GGA (Espresso-version < 5.1)", -- GitLab