[Pw_forum] box size in example03
Stefano de Gironcoli
degironc at sissa.it
Wed May 25 00:19:03 CEST 2011
this is an example, meant to demonstrate the principle and to be fast,
not to be accurate.
serious calculations require testing convergence w.r.t. computational
12 au is not converged.
Stefano de Gironcoli - SISSA and DEMOCRITOS
On 05/24/2011 10:03 PM, Amin Torabi wrote:
> Hi all,
> ../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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> Pw_forum at pwscf.org
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