[CP2K-user] OT: Bad covergence performance

[ma...@gmail.com]

Dear Marcella,

I didn't know this. Thanks for letting me know.

Thanks & Regards,
Hongyang

在2021年4月25日星期日 UTC+10 上午1:54:13<Marcella Iannuzzi> 写道：

> Dear Hongyang, 
>
> It works also with ADMM, just set 
>
> ADMM_PURIFICATION_METHOD NONE
>
> Regards
>
> Marcella
>
> On Saturday, April 24, 2021 at 7:38:05 AM UTC+2 ma... at gmail.com wrote:
>
>> 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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