[CP2K-user] [CP2K:11787] Re: Calculation of cohesive energy and binding energy

[Travis]

The formulas are at the end of the linked Nature article from the previous 
reply in the Methods section. Plug in the energies from your CP2K 
calculations.


On Thursday, May 23, 2019 at 7:29:27 PM UTC-4, Nimali Rathnayake wrote:
>
> Hi Travis,
>
> Thank you very much for your suggestions. I have already used the above 
> codes to run energy calculations. My problem is using total energy in the 
> output file we can calculate the cohesive energy and the binding energy for 
> LiC6 system. Do you have an idea how to do these calculations?
>
> Please let me know.I am so grateful for your help.
>
> Kind regards,
>
> Nimali
>
> On Fri, May 24, 2019 at 2:25 AM Travis <po... at gmail.com <javascript:>> 
> wrote:
>
>> See methods, https://www.nature.com/articles/s41467-018-07942-z
>>
>> E(Li) is energy of Li atom (not ion) in gas phase. It's rather 
>> confusingly worded in this article. You can unambiguously compute this with 
>> the same input file as you have for graphite but with the modification,
>>
>> ...
>>   &POISSON
>>    POISSON_SOLVER  WAVELET
>>    PERIODIC  NONE
>>   &END POISSON
>>  &END DFT
>>  &SUBSYS
>>   &CELL
>>    ABC    16   16   16
>>    ALPHA_BETA_GAMMA   90   90   90
>>    PERIODIC NONE
>>    SYMMETRY CUBIC
>>   &END CELL
>>
>> This is what I've used previously for (LiPF6)_2. You probably only need a 
>> 10 10 10 Angstrom box for Li. Importantly, center the coordinates in the 
>> box. Refer to the bolded bit below to have CP2K do that for you.
>>
>>   &TOPOLOGY
>>    COORD_FILE_FORMAT XYZ
>>    COORD_FILE_NAME foo.xyz
>>    CONN_FILE_FORMAT off
>>
>> *   &CENTER_COORDINATES   &END CENTER_COORDINATES*
>>   &END TOPOLOGY
>>
>> On Wednesday, May 22, 2019 at 9:57:20 PM UTC-3, Nimali Rathnayake wrote:
>>>
>>> Hello everyone,
>>>
>>> Can you explain me how to calculate the cohesive and binding energy of 
>>> graphite using energy calculations in cp2k?
>>>
>>> For my system I am considering on Li and graphite.
>>>
>>> Please explain me how to do the calculation properly using the data in 
>>> .OUT in energy calculations.
>>>
>>> -- 
>>> Thank you,
>>>
>>> Best Regards,
>>>
>>> Nimali
>>>
>>>
>>> -- 
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>
>
> -- 
> Thank you,
>
> Best Regards,
>
> Nimali
>
>
>
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