[Pw_forum] ACE EXX calculations

[Malte Sachs]

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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