[CP2K-user] OT: Bad covergence performance

[Marcella Iannuzzi]

Dear Hongyang

you can use the diagonalization also with HSE06
Best
Marcella


On Saturday, April 24, 2021 at 5:40:45 AM UTC+2 ma... at gmail.com wrote:

> Dear cp2k developers and users,
>
> I'm a new user of cp2k 8.1.
> I'm currently calculating a 1000 atoms system. However, OT does not 
> perform very well.
> When I use outer-scf method (please have a look of attached 
> si-pbe-01-Outer-SCF-out.txt), the first inner-scf cycle performs pretty 
> well, but the following outer-scf cycle makes the SCF covergence terrible.
> When I do not use outer-scf method (please have a look of attached 
> si-pbe-01-No-Outer-SCF-out.txt), the first SCF cycle converges in 151 
> steps. However, the following SCF cycle perfoms bad again.
> Use DIAGONALIZATION 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html> method 
> can give much better performance. But because I need to do HSE06 
> calculation later, OT is necessary. 
> Could someone please provide me some suggestions on improving the OT 
> performance? Thanks!
>
> Regards,
> Hongyang
>
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