[Pw_forum] box size in example03
amin.torabi at gmail.com
Tue May 24 22:03:59 CEST 2011
../examples/example03/README says that "The molecule is put in a cubic box
of side 12 bohr"
My questions are:
1. how did you chose it to be 12? I tried different numbers and noticed
that the total energy depends on this value.
2. Is it not a calculation on an isolated molecule? cause for an isolated
molecule, it should not be important what the size of the box is.
Thanks in advance
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