[CPMD-list] VDW energy

[=?GB2312?B?09qw18jj?=]

Dear all cpmd-lists,
Dear Axel,
Thanks for your kind help. I have run again according to your suggestion,
but the problem is still there. Why there is no wavefunction velocities in
the restart file? Maybe something goes wrong with my input file. Could you
please have a look at it and help me to find the problem? Thank you very
much.
Here is my input file:

&CPMD
  OPTIMIZE GEOMETRY
  NOSE IONS MASSIVE
  300.0 2500.0
  NOSE ELECTRONS
  0.007 15000.0
  ODIIS
   5
   MAXSTEP
   500
  STORE
   100
  TIMESTEP
   4.0
  EMASS
   700.0
  COMPRESS WRITE32
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
   1.0D-06
&END

&VDW
  VDW CORRECTION
   1
   C6  1 1 -19.489 4.535 3.0
&END

&SYSTEM
  SYMMETRY
   0
  CELL
   15.000  1.0  1.0  0.0  0.0  0.0
  CUTOFF
  70.0
  ANGSTROM
&END

&ATOMS
*N_MT_GIA_BLYP KLEINMAN-BYLANDER RAGGIO=1.0
   LMAX=P LOC=P
   4
7.500   5.500  6.953    1   1
7.500   5.500  8.047    2   1
6.953   9.500  7.500    3   1
8.047   9.500  7.500    4   1
&END

My md input file is:

&CPMD
  MOLECULAR DYNAMICS
  QUENCH BO ELECTRONS
  RESTART ACCUMULATORS WAVEFUNCTION COORDINATES VELOCITIES CELL
  RESTART LATEST
  TRAJECTORY XYZ
  TEMPERATURE
  50.0D0
  MAXSTEP
   500
  STORE
   100
  TIMESTEP
   4.0
  EMASS
  700.0
  COMPRESS WRITE16
&END

.....................................
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20070409/1f225e5f/attachment.html