[CP2K-user] Calculation of cohesive energy and binding energy

[Travis]

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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