combine ab initio with implicit solvent

[Xiaoliu]

Thank you so much for your help, Travis. That solved my problem.

Appreciated,
Xiaoliu

On Wednesday, April 25, 2018 at 4:30:39 PM UTC-5, poll... at gmail.com wrote:
>
> Each iteration with SCCS active has additional overhead compared to the 
> standard SCF iteration. Your explicit solvent calculation just happens to 
> cost about the same as the smaller system with SCCS (by the end of your log 
> files, both calculations are taking about 20 seconds per MD step). I don't 
> see anything wrong with your calculation otherwise. You may see improved 
> performance by using the MOLOPT-SR basis sets which are better suited to 
> condensed phase simulations, but it's not necessary.
>
> -Travis
>
>
>
> On Wednesday, April 25, 2018 at 2:49:34 PM UTC-4, Xiaoliu wrote:
>
>> 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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