[CP2K-user] No PBC examples

[Travis]

Hi,

Gas phase calculations are pretty simple to setup,

 &DFT

  ...




*  &POISSON   POISSON_SOLVER  WAVELET   PERIODIC  NONE  &END POISSON*
 &END DFT

 &SUBSYS
  &CELL
*   ABC   **30  30  30*
   ALPHA_BETA_GAMMA   90  90  90
*   PERIODIC  NONE*
  &END CELL

...

  &TOPOLOGY
   COORD_FILE_FORMAT XYZ
   COORD_FILE_NAME foo.xyz
   CONN_FILE_FORMAT off

*   &CENTER_COORDINATES   &END CENTER_COORDINATES*
  &END TOPOLOGY

Important bits in bold. You need to turn off PBC, use an appropriate 
Poisson solver, and then adjust the box size so that the electron density 
at the box edges will be close to 0 (usually about 10 Angstroms away from 
your molecule(s)). Center the coordinates as in the &TOPOLOGY section. 
That's it!

-T



On Monday, November 4, 2019 at 12:00:11 PM UTC-4, MD Simulation wrote:
>
> Hello,
>
> I would like to run a calculation without PBC, are there any examples?
>
> Thanks!
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191105/a0082789/attachment.htm>