Energy units and PBC

David Stelter base... at
Fri Aug 2 23:16:06 UTC 2013

I use a slightly different input for the calculations I run, try this input 


Hopefully that helps!

On Friday, August 2, 2013 3:13:35 PM UTC-4, Fahimeh Baftizadeh wrote:
> Hello everyone,
> I am doing MM calculation, performing GEO_OPT for crystal using an 
> external force field. I kept the cell angles fixed and I let the cell 
> vectores relax. I turned on the PBC both in CELL section and in the POISSON 
> section. 
> I have two questions: 
> 1- I dont see in the output file any line which shows pbc is on! then how 
> can I check it?
> 2- The total energy is written like : Total Energy               =         
> 6.2164400456 ... what is the energy unit? sorry if it is a simple question 
> :(
> Fahimeh
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