[CPMD-list] Meaning of Kohn Sham output

[Robert fiske]

I am having some trouble understanding the output of a Kohn Sham run.  As an 
example I'm providing input and output from a run done on water (I have 
tried this with more complex systems).

At the beginning of the run cpmd indicates there are 7 occupied alpha states 
and 9 occupied beta states, however, at the end of the run it indicates that 
there are 8 occupied states for both alpha
and beta.  Which of these outputs should I use to find the HOMO/LUMO 
orbitals, or am I misinterpreting the output?

Output:

NUMBER OF STATES:                                             24
NUMBER OF ELECTRONS:                                    16.00000
CHARGE:                                                  1.00000
ELECTRON TEMPERATURE(KELVIN):                             .00000
SPIN MULTIPLICITY:                                       TRIPLET
NUMBER OF ALPHA STATES:                                       11
NUMBER OF BETA STATES:                                        13
ALPHA OCCUPATION
  1.0  1.0  1.0  1.0  1.0  1.0  1.0   .0   .0   .0   .0
BETA OCCUPATION
  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0   .0   .0   .0   .0

    ------------------------------

EIGENVALUES(EV) AND OCCUPATION:
ALPHA STATES:
     1    -42.2000429       1.00000000        2    -39.0422413       
1.00000000
     3    -21.5560564       1.00000000        4    -19.2966020       
1.00000000
     5    -17.8864689       1.00000000        6    -17.4678452       
1.00000000
     7    -15.3309367       1.00000000        8    -13.9408322       
1.00000000
     9     -8.7825958        .00000000       10     -7.3375005        
..00000000
    11     -5.6985566        .00000000
BETA STATES:
     1    -42.6985599       1.00000000        2    -40.4365929       
1.00000000
     3    -21.7397465       1.00000000        4    -19.9372560       
1.00000000
     5    -18.2776880       1.00000000        6    -18.1282814       
1.00000000
     7    -16.2003468       1.00000000        8    -15.8069241       
1.00000000
     9     -9.6675871        .00000000       10     -7.8893141        
..00000000
    11     -6.4857914        .00000000       12     -5.2894587        
..00000000
    13     -4.5592792        .00000000
CHEMICAL POTENTIAL =                           -13.9408329866 EV

Input:

&CPMD
RESTART WAVEFUNCTION COORDINATES
RHOOUT
MOLECULE CENTER OFF
MEMORY BIG
LSD
KOHN-SHAM ENERGIES
4
&END

&DFT
FUNCTIONAL BLYP
GC-CUTOFF
1.0d-6
&END

&SYSTEM
MULTIPLICITY
3
CHARGE
1
SYMMETRY
0
CELL
  20.0000000    1.0000000    1.0000000    0.0  0.0  0.0
CUTOFF
15
&END

&ATOMS
*H_MT_BLYP.psp
  LMAX=S
5
  11.8365462    8.8622049    7.4941643
  13.2582293    8.8734354   11.5281228
  10.0550745    9.9400454   10.1821211
   6.7417707   10.3342422    9.7984122
   7.9855868   11.1377951   12.5058357
*O_MT_BLYP.psp
  LMAX=P
2
  12.7770784   10.1867483    9.3945881
   7.7131809    9.7124611   11.2953473
&END
&EXTELEC
QM-Box
   0.0000000   20.0000000    0.0000000   20.0000000    0.0000000   
20.0000000
Bounding-Box
   0.0000000    7.2754451    0.0000000    2.9290753    0.0000000    
4.3652670
Step-No
4087
LMAX-OF-MMQ-EXPN
0
INTML-UPD-FREQ
10
OUTRL-UPD-FREQ
50
MM-Near
3
5          -0.8200000    0.9256000 0        8           0.7251632   
22.4828006   17.1494271    8.1383015
6           0.4100000    0.8879000 0        1           1.4306152   
23.0654598   18.4137879    6.8604266
7           0.4100000    0.8879000 0        1           1.4306152   
23.7984032   16.9591615    9.4814519
MM-Interm
0
MM-Outer
0
&END


Thank you for your time and any assistance you can provide

Robert Fiske
Gogonea Group
Cleveland State University

_________________________________________________________________
Check out all that glitters with the MSN Entertainment Guide to the Academy 
Awards®   http://movies.msn.com/movies/oscars2007/?icid=ncoscartagline2