[CPMD-list] P-RFO

[Erik Santiso]

Hi,

I'm having a little trouble running a P-RFO search with CPMD. I'm trying
to follow one of the eigenmodes starting from an equilibrium geometry. The
input I'm using is:

&CPMD

 OPTIMIZE GEOMETRY
 ISOLATED MOLECULE
 MEMORY BIG
 PRFO
 PRFO PRJHES
 PRFO MODE
  3
 RESTART WAVEFUNCTION COORDINATES LATEST

&END

&SYSTEM

SYMMETRY
 0
 CELL
 30.0000 1.0 1.0 0.0 0.0 0.0
 CUTOFF
 35

&END

&ATOMS

*006-C-gbl-n-erik.uspp FORMATTED NEWF NLCC
 LMAX=P
 1
  1.634613   0.961493   0.000000

*008-O-gbl-n-erik.uspp FORMATTED NEWF NLCC
 LMAX=P
 1
  1.634613   2.884667   0.000000

*001-H-gbl--erik.uspp FORMATTED NEWF
 LMAX=S
 2
  0.000000   0.000000   0.000000
  3.269226   0.096187   0.000000
&END

&DFT

  FUNCTIONAL BLYP
  GC-CUTOFF
   5.D-5

&END

I've also tried to just follow the first mode, and to do a vibrational
analysis first and use "RESTART HESSIAN". In all cases the result is the
same: the molecule does not move. Am I missing something? Thanks for your
help!

Erik.