Please provide an example in support of your claim Paolo
On Tue, Nov 14, 2017 at 9:22 AM, Malte Sachs < malte.sa...@chemie.uni-marburg.de> wrote: > 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 <+49%206421%2028> - 25 68 > 0http://www.uni-marburg.de/fb15/ag-kraus/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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