[CP2K-user] gas phase calculations

Marcella Iannuzzi marci... at gmail.com
Tue Sep 22 10:06:59 UTC 2020

Dear Pierre, 

Without additional information, like input, output, scaling with the number 
of processors ..., 
it is not possible fo provide any help.

On Monday, September 21, 2020 at 1:09:03 PM UTC+2 pier... at gmail.com 

> Dear CP2K users,
> I would like to know how to perform a gas phase calculation with CP2K. I 
> tried to follow some of the examples available in the tutorials but they 
> lead to very slow and heavy calculations for a system with only 75 atoms.
> I used wavelet for the Poisson solver, I set periodic none for both the 
> solver and the cell. The cell is cubic with a size of 26.250 A. I am using 
> DFT (PBE) with OT. Should the number of grid be changed compared to a 
> condensed phase? What about the cutoffs?
> Alternatively, I tried the periodic approach with a larger cell so that 
> the molecule "does not interact" with its periodic image .Yet again, the 
> calculation is extremely demanding in terms of memory which makes the OS 
> kill the job.
> Is there a solution to these problems?
> Regards,
> Pierre
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