Energy units and PBC

Fahimeh Baftizadeh fahimeh.b... at googlemail.com
Fri Aug 2 21:13:35 CEST 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 
:(

Fahimeh
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