Hello everyone,I have started to test scf calculations with HSE hybrid functionals using QE 6.2 which should have the ACE algorithm by default. As far as I understand the papers concerning ACE right (e.g. J. Chem. Theory Comput., 2016, 12 (5), pp 2242–2249) the ACE operator has to be constructed once which takes a lot of time and will be reused for the following inner SCF iterations which should take less time. I find this behavior performing Gamma-Only calculations. However, using multiple k-points each ACE step takes a similar amount of time. Why does this happen? Do I misunderstand something?
Best regards, Malte -- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 68 0 http://www.uni-marburg.de/fb15/ag-kraus/
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