[CPMD-list] qery on KS energy calculation and eigenvalues

[MENON, MAHESH]

Hello Fellow Colleagues,
I have a few queries on CPMD related calculations. Hope some of you can
clear my queries.
 
1)
In Kohn-Sham Energy calculation, how to calculate "number of empty states
and number of occupied states" for a molecule?. In CPMD manual, in the
example for one water molecule, in one case this value is 'zero' and other
case is 'four'. Could anyone explain this?
 
KOHN-SHAM ENERGIES
     N
 
N = ?? 
 
2)
Is it possible to do geometry optimization in Kohn-Sham energy calculations?
I mean, is it possible to do calculations with
OPTIMIZE GEOMETRY
KOHN-SHAM ENERGIES
 
The reason why I asked this is because it says both are mutually exclusive.
But in the example section (pg 53) it is given that both optimization step
and Kohn-Sham Energies can be used. 
OPTIMIZE WAVEFUNCTION
KOHN-SHAM ENERGIES
 
When I tried to do that particular example, the output says "both are
mutually exclusive" and stops.
So, Is it is possible to do geometry optimization in Kohn-Sham energy
calculation, then what modification I have to do?
 
3)
I also tried to calculate the Eigenvalues by printing the keyword "PRINT ON
INFO EIGENVALUES". My input file looks like this:
&CPMD
    OPTIMIZE WAVEFUNCTION
    INITIALIZE WAVEFUNCTION RANDOM
    STRUCTURE BONDS ANGLES
    PRINT ON INFO EIGENVALUES
    STORE
    2
    ISOLATED MOLECULE
&END
 
But with this input, eigenvalues are neither printed in the output file nor
in any other files. If I want the eigen values in the output file, what I
have to do?
 
Wish some of you can help me out.
 
Thanks in advance,
Regards,
 
M. Menon
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