SCCS Continuum solvation model

[Satish Kumar]

Hello CP2K users

I was trying to do a geometry optimization of a metallic surface using SCCS 
[Andreussi]. However I was getting the error related to Analytical stress 
tensor not implemented yet in CP2K 2.6. I am not relaxing the unit cell and 
I was not sure if not including stress tensor would cause unreasonable 
total energies calculated using SCCS. Any thoughts?

Even though I specify Fattebert-Gygi subsection in SCCS, the calculation 
corresponding to only Andreussi takes place. Any idea what might be 
happening?


Will CP2K 2.7 resolve any of these issues?


On Sunday, December 7, 2014 at 5:21:23 PM UTC-5, Matthias Krack wrote:
>
> Dear Nico,
>
> for your information, an implementation of the SCCS model is now committed 
> to the CP2K trunk version.
>
> Regards,
>
> Matthias
>
> On Wednesday, 3 December 2014 09:16:38 UTC+1, Nico Holmberg wrote:
>>
>> Dear Matthias,
>>
>> I didn't realize the PSI development version was separate from the trunk 
>> version. Thank you for the clarification. I will continue following the 
>> commits.
>>
>>
>> Regards,
>>
>> Nico Holmberg
>>
>>
>>
>> On Wednesday, December 3, 2014 9:35:23 AM UTC+2, Matthias Krack wrote:
>>>
>>> Dear Nico,
>>>
>>> you are referring to the local manual of the CP2K development version at 
>>> PSI in which the SCCS model is in fact implemented. This implementation is 
>>> not yet committed to the main CP2K repository, but I hope this will be the 
>>> case soon. Just follow the commits to the main CP2K trunk version.
>>>
>>> Regards,
>>>
>>> Matthias
>>>
>>> On Wednesday, 3 December 2014 07:15:55 UTC+1, Nico Holmberg wrote:
>>>>
>>>> Dear CP2K users & developers, 
>>>>
>>>> I am interested in trying out the SCCS implicit solvent model by 
>>>> Andreussi et al. ("Revised self-consistent continuum solvation in 
>>>> electronic-structure calculations", http://dx.doi.org/10.1063/1.3676407). 
>>>> According to the online input reference manual, this feature should be 
>>>> implemented in CP2K version 2.6, revision 14482 (
>>>> http://cp2k.web.psi.ch/manual/devel/CP2K_INPUT/FORCE_EVAL/DFT/SCCS/ANDREUSSI.html). 
>>>> However, when I downloaded the said version from the SVN repository, I 
>>>> found no mention of the method in the source code. I also tried looking at 
>>>> the SVN change logs for the bibliography and input parsing files 
>>>> (common/bibliography.F and input_cp2k_dft.F) but again I found nothing. 
>>>>
>>>> If anyone is familiar with the current status of the SCCS method 
>>>> implementation I would appreciate any details you can provide.
>>>>
>>>>
>>>> Regards,
>>>>
>>>> Nico Holmberg
>>>> Doctoral candidate
>>>> Department of Chemistry, Aalto University
>>>> Finland 
>>>>
>>>>
>>>>
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