[CPMD-list] Output and Display of KS Orbitals

[kohsj at ihpc.a-star.edu.sg]

Dear all,

Having obtained the DENSITY and RESTART files after running wavefunction optimization and KS Energies (with RHOOUT command), I have managed to create a DENSITY.cube and DENSITY.pdb using cpmd2cube.x.  But no matter how I tried, I could not obtain any form of density or orbital displays in VMD.

Is what was done sufficient for display of the KS Orbitals in VMD?  If not, what am I missing?  Attached below is the CPMD input file for a h2o molecule (after wavefunction optimization).

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

&CPMD
  RESTART WAVEFUNCTION COORDINATES LATEST
  KOHN-SHAM ENERGIES
  0
  MAXSTEP
  1000
  RHOOUT
  STRUCTURE BONDS ANGLES
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  0.1E-06
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  15.0000  1.0  1.0  0  0  0
  CUTOFF
  70.0

&END

&PROPERTIES
DIPOLE MOMENT
&END
 
&ATOMS
*O_SG_BLYP
   LMAX=P
   1 
   7.5000 7.3723 7.4919 

*H_SG_BLYP
   LMAX=S
   2 
   8.9608 8.5133 7.5645 
   6.0392 8.5133 7.5645

&END

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


Thanks for your kind attention.


Adrian.

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