[CPMD-list] trivial tests

[Alessio Alexiadis]

Hi everybody,
   
  Ifm new to CPMD and Ifm running some trivial tests in order to understand how it works.
  I calculated the electronic configuration of a single oxygen atom.
   
  &CPMD
   PROPERTIES
   RESTART WAVEFUNCTION LATEST
   CONVERGENCE ORBITALS
    1.0d-7
  &END
    
  &SYSTEM
   SYMMETRY
    1
   ANGSTROM
   CELL
    8.00 1.0 1.0  0.0  0.0  0.0
   CUTOFF
    70.0
  &END 
   
  &DFT
   FUNCTIONAL LDA
  &END  
   
  &ATOMS
  *O_MT_LDA.psp
   LMAX=P
    1
   4.000   4.000   4.000
  &END  
   
  &PROPERTIES
  CUBEFILE ORBITALS
   4
   1 2 3 4 5 4
  &END
   
  I was expecting to obtain 2s2 [ª«] 2p4 [ª«][ª][ª], which means four wavefunctions, but I got only three wavefunctions (one s and two p). I suppose this means that the electronic distribution obtained is 2s2 [ª«] 2p4 [ª«][ª«][], which, however, is not correct according to the Hundfs rule.
  Can anyone tell me whatfs wrong?
  BTW, how it is possible to calculate with CPMD the excited states of an atom?
   
  Thanks for your attention
  Alessio

       
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