[CP2K-user] OT: Bad covergence performance

[ma...@gmail.com]

Dear Marcella,

But I remeber that ADMM only works with OT. Is this correct?

Regards,
Hongyang

在2021年4月24日星期六 UTC+10 下午3:33:58<Marcella Iannuzzi> 写道：

> 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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