[CP2K-user] gas phase calculations

[pier...@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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