[Pw_forum] cp trouble! real one :-)

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Oct 27 23:19:01 CEST 2007

On 10/27/07, shangyi <shang.yi at hotmail.com> wrote:
dear shangyi,

>   The system I concerned is Si64B, which has 259 electrons. The electron
> information printed in output is
> "Number of Electron 259, of States 130". So I don't know how to understand
> your hints? Some confusion happens on me again?

don't worry about that one. the problem here is that you are
running a system with an odd number of electrons, but don't
do a spin polarized calculation, i.e. you have to set nspin=2
and multiplicity according to what you need (probably 2).

> > Just remove the two cards above.
>   I did it. The cp.x works well.

but your results are probably bogus because of the
fact that you "force" your system to have two half-occupied orbitals.
(with nspin=1 full spin symmetry is assumed and only one wavefunction
computed for both spin-up and spin-down).


> > This is already fixed in the version under development.
>    As a cp novice, I benfit much from your humor :-) and your advice! I will
> contiune the next step on cp learning and calculation!
>   Thanks again!
>   Best wishes!
>   shangyi
>   Graduate school of China academy of science
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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