[CPMD-list] Initial velocities

[Carina Bäcktorp]

Dear all, 

I am trying to use the keyword: VELOCITIES ... END VELOCITIES
in a MD simulation.

I get the following error message:

*****************************************************
VELOCITINP: ERROR WHILE READING ON UNIT            5


 PROGRAM STOPS IN SUBROUTINE VELOCITINP|

****************************************************


What do I do wrong?
My input looks like:

**********************************************
&CPMD
  MOLECULAR DYNAMICS
  RESTART WAVEFUNCTION COORDINATES LATEST
  TEMPERATURE
  273.0
  MAXSTEP
  2800
  TIMESTEP
  3.0
  EMASS
  550.0
  TRAJECTORY SAMPLE
  10


&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0
  CELL
  9.8652  1.0  1.0  0  0  0
  CUTOFF
  70.0
&END
&ATOMS
ISOTOPE
1.0
16.0

*H_MT_PBE   KLEINMAN-BYLANDER
   LMAX=S
   10
   -0.699     2.995     7.668
   -2.111     3.813     7.644
   -0.706    -1.522     7.768
   -2.119    -0.704     7.743
    0.125     1.587     9.292
    -0.341     0.741     7.976
     3.211     0.73      7.736
    1.799     1.549     7.711
    1.059     1.634     11.397
   -0.354     2.452     11.372


*O_MT_PBE  KLEINMAN-BYLANDER
   LMAX=P
    5
   -1.167     3.806     7.314
   -1.174    -0.713     7.414
    0.129     1.565     8.292
    2.743     1.541     7.382
    0.118     1.628     11.059

VELOCITIES

2
1 1 0.00010069488574       -0.00105659282185        0.0000172369
2 1 -0.00052673503042       -0.00018396347289        0.0009625564

END VELOCITIES

&END

&DFT
  NEWCODE
  FUNCTIONAL PBE
&END

*****************************************************

Can anyone help me out?

best regards
Carina




-- 
Carina Bäcktorp, Ph. D.
Göteborg University
Department of Chemistry
Physical Chemistry
Kemiv. 10
SE 412 96 Göteborg
Sweden

Phone  + 46 31 7722817