[CPMD-list] Meaning of Kohn Sham output

[Juerg Hutter]

Hi

this seems to be a bug in the code. Add the following line
in file "setsys.F" after line 581

581       IF(.NOT.TDIAG) TFXSP=.TRUE.
           IF(TDIAG.AND.KSENER) TFXSP=.TRUE.

The eigenvalues calculated should have been correct, only
calculations of total energies and the printing are affected.

BTW You can also try the keywords

DAVIDSON DIAGONALIZATION

in the &CPMD section. For many systems this converges
faster. However, the default is more robust.

regards

Juerg Hutter



----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 7 Feb 2007, Robert fiske wrote:

> 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
>
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