[CPMD-list] trivial tests

[Reinout Declerck]

Hi Alessio,

My e-mail reader doesn't recognize all the characters of your message, but... CPMD uses pseudopotentials. In case of O_MT_LDA.psp, the 1s2 electrons are effectively removed, thus 6 occupied KS orbitals remain in the neutral state. On top of that, your calculation is spin-unpolarized (the number of electrons is reduced to 1/2 by taking occupation 2 instead of 1, spin-polarized calculations require the LSD keyword). Thus, it makes sense that you only get 3 occupied KS orbitals.

wbr,

Reinout
  ----- Original Message ----- 
  From: Alessio Alexiadis 
  To: cpmd-list at cpmd.org 
  Sent: Monday, February 11, 2008 8:55 AM
  Subject: [CPMD-list] trivial tests


  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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