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this is an example, meant to demonstrate the principle and to be
fast, not to be accurate.<br>
serious calculations require testing convergence w.r.t.
computational parameters. <br>
12 au is not converged.<br>
<br>
stefano<br>
-<br>
Stefano de Gironcoli - SISSA and DEMOCRITOS<br>
<br>
On 05/24/2011 10:03 PM, Amin Torabi wrote:
<blockquote
cite="mid:BANLkTi=0aFv8Uwm=NDzMf5DRF3x877+XAg@mail.gmail.com"
type="cite">
<pre wrap="">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
Amin
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<pre wrap="">
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