combine ab initio with implicit solvent

[Xiaoliu]

Dear Vladimir,

I tested SCCS with a smaller box, and it still ran slower than full HF. 
Within 70 minutes, the *ab initio* calculation with 1 LiPF6 and  23 DMC 
went through 172 steps, while the one with 1 LiPF6, 4 DMC, and implicit 
solvent went through only 96 steps. 

Also, in &SCCS subsection, I set:

   EPS_SCCS 5.0E-7
   EPS_SCF 2.5E-6,

based on the parameter in SCF subsection:     
  
EPS_SCF     4.9999999999999998E-07.

Is there something wrong in those SCCS parameter settings?

Really appreciated!

Regards,
Xiaoliu


On Wednesday, April 25, 2018 at 5:27:12 AM UTC-5, Vladimir Rybkin wrote:
>
> Dear Xiaolui,
>
> one obvious thing is that in your SCCS calculation you use a larger unit 
> cell than in you explicit calculation.
>
> Yours,
>
> Vladimir
>
> среда, 25 апреля 2018 г., 1:13:22 UTC+2 пользователь Xiaoliu написал:
>>
>> Dear Vladimir,
>>
>> Thank you for your advice. I applied SCCS model on ab initio calculation, 
>> and found out the computational efficiency of the SCCS is about the same as 
>> treating the whole solution with ab initio. Is it what it's supposed to be? 
>> I think that the semi-empirical model should run much faster compared with 
>> full HF method.
>>
>> Here're my input files for the implicit solvent and the explicit one.
>>
>> Thanks,
>> Xiaoliu
>>
>>
>>
>> On Thursday, April 19, 2018 at 3:32:07 AM UTC-5, Vladimir Rybkin wrote:
>>>
>>> Dear Xiaoliu,
>>>
>>> you need to give explicit coordinates of you LiPF6 with your DMC and use 
>>> SCCS:
>>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html
>>>
>>> or SCRF:
>>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCRF.html
>>>
>>> Those are implicit solvent models in CP2K.
>>>
>>> Yours,
>>>
>>> Vladimir
>>>
>>> четверг, 19 апреля 2018 г., 1:03:26 UTC+2 пользователь Xiaoliu написал:
>>>>
>>>> Dear Cp2K users,
>>>>
>>>> I'm working with a system of LiPF6 dissolved in DMC. I was wondering if 
>>>> there is a way to apply ab initio on the Li ion and the DMC molecules in 
>>>> the first solvation shell, while treat the rest of the solvent DMC with 
>>>> polarizable continuum model (PCM). Is there any subsection in cp2k 
>>>> complying this?
>>>>
>>>> Thanks in advance.
>>>>
>>>> Xiaoliu
>>>>
>>>
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