Energy units and PBC
fahimeh.b... at googlemail.com
Fri Aug 2 21:13:35 CEST 2013
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
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