[CPMD-list] test calcualtion

[Yi LUO]

Dear All,

  I am a begnner of CPMD. I would like to perform MD on Titanocene system. 
Before the MD job, I did test calculation (MD and Geometry Optimization, 
seperately) on TiO molecule. It is found that the optimized Ti-O bond length 
is about 2.0 angstrom, which is longer than that (about 1.6 angstrom) 
obtained from DFT calculation based on the Gaussion Basis function, such as 
B3LYP/6-31G*, LanL2DZ in Gaussion Program. The longer bond length was also 
obtained for TiO2. The MD on TiO showed the seperation of Ti and O atoms, 
and the Ti-O distance is 4.8 angstrom at 2000 step.

 My questions are:

 1. Are the inputed parameters wrong ? (Input file is attached for your kind 
referece)
 2. For a MD job, is the test calcualtion of small molecules the geometrical 
optimization run or MD run?

------------------input for geomtrical optimization of TiO-----

&CPMD
  OPTIMIZE GEOMETRY XYZ
  molecular dynamics
  restart accumulators wavefunction coordinates velocities cell
  restart nosec nosep nosee
  quench bo
  ODIIS
   5
  MAXSTEP
   1000
  STORE
   5000
  TIMESTEP
   5.0
  EMASS
   500.0
  COMPRESS WRITE32
&END

&DFT
  FUNCTIONAL HCTH
  GC-CUTOFF
   1.0D-06
&END

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

&ATOMS
Oxygen
*O_MT_HCTH.psp
   LMAX=P LOC=P
   1
   0.096625    0.010126    1.642619

Tatanium
*Ti_MT_HCTH_NLCC.psp
   LMAX=P LOC=D
   1
   0.003375    0.289874    0.057381

&END
-----------input end for optimization---------

-----------------input for MD on TiO--------------
     &CPMD
  MOLECULAR DYNAMICS
  restart accumulators wavefunction coordinates velocities cell
  restart nosec nosep nosee
  restart latest
  quench bo
  ODIIS
   5
  MAXSTEP
   2000
  STORE
   5000
  TIMESTEP
   5.0
  EMASS
   500.0
  TRAJECTORY XYZ
&END

&DFT
  FUNCTIONAL HCTH
  GC-CUTOFF
   1.0D-06
&END

&SYSTEM
  SYMMETRY
   0
  CELL
   15.000  1.0  1.0  0.0  0.0  0.0
  CUTOFF
   40.0
  ANGSTROM
&END

&ATOMS
Oxygen
*O_MT_HCTH.psp
   LMAX=P LOC=P
   1
   0.000000000      0.000000000     -1.174581000

Tatanium
*Ti_MT_HCTH_NLCC.psp
   LMAX=P LOC=D
   1
   0.000000000      0.000000000      0.427120000

&END
----------------------input end for MD----------------

Although I know there are successful MD runs of Ti system. I have no idear 
on the above questions.  Any comments would be very appreciated.

Best Regards
Yi LUO