[Pw_forum] ACE EXX calculations

[Paolo Giannozzi]

Please provide an example in support of your claim

Paolo

On Tue, Nov 14, 2017 at 9:22 AM, Malte Sachs <
malte.sachs at 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/
>
>
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-- 
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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