Energy units and PBC

Fahimeh Baftizadeh fahimeh.b... at
Fri Aug 2 19:13:35 UTC 2013

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 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list