Energy units and PBC

[David Stelter]

Hi there,

1- Check to make sure your global print section is on high, it defaults to 
medium which could not output some of the lost information you are looking 
for.
2- The energy is output in Hartrees (atomic unit of energy)

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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