[CPMD-list] the problem of MD simulation of H2O molecular

[Nevil]

Hi everyone:

     I download the input file of H2O molecular at this website:

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect1

     After the wavefuntion optimization, I wanted to continue the MD simulation of the H2O molecular. But I failed to get the result. The program seemed it couldn't converge.

     Is there anybody who have met this kind of problem? Please give me some advise.

    Thank you all very much. Good luck and happy new year. ^^

The input file of MD simulation and the output are following:

Input file:

&CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNCTION COORDINATES LATEST
  TRAJECTORY XYZ
  MAXSTEP
  100
  TIMESTEP
  4.0
  TEMOCONTROL IONS
  300
  ELECTROSTATIC POTENTIAL
  RHOOUT
&END

&DFT
  FUNCTIONAL PBE
&END

&SYSTEM
  SYMMETRY
   0
  CUTOFF
  120.0
  ANGSTROM
  CELL
   6.0 1.0 1.0 0.0 0.0 0.0
&END

&ATOMS

*O_MT_PBE  KLEINMAN-BYLANDER
 LMAX=P
 1
 2.904516     3.000000     2.926732

*H_MT_PBE  KLEINMAN-BYLANDER
 LMAX=S
 2
 2.900437     3.000000     3.897528
 3.841176     3.000000     2.671532

&END

And the output file:

      NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
         1  0.00000     0.0     -17.21135     -17.21135     -17.21135   0.108E-09    1.89
         2  0.00000     0.0     -17.21135     -17.21135     -17.21135   0.171E-08    1.87
         3  0.00000     0.1     -17.21135     -17.21135     -17.21135   0.857E-08    1.88
         4  0.00000     0.1     -17.21135     -17.21135     -17.21135   0.267E-07    1.88
         5  0.00000     0.2     -17.21135     -17.21135     -17.21135   0.643E-07    1.87
         6  0.00000     0.3     -17.21135     -17.21135     -17.21135   0.131E-06    1.88
         7  0.00000     0.3     -17.21136     -17.21135     -17.21135   0.240E-06    1.88
         8  0.00000     0.4     -17.21136     -17.21135     -17.21135   0.403E-06    1.88
         9  0.00000     0.5     -17.21136     -17.21135     -17.21135   0.635E-06    1.87
        10  0.00000     0.6     -17.21136     -17.21135     -17.21135   0.952E-06    1.88
        11  0.00000     0.8     -17.21136     -17.21135     -17.21135   0.137E-05    1.87
        12  0.00000     0.9     -17.21134     -17.21134     -17.21133   0.191E-05    1.88
        13  0.00002     1.0     -17.21127     -17.21127     -17.21125   0.260E-05    1.88
        14  0.00009     1.1     -17.21089     -17.21088     -17.21079   0.343E-05    1.88
        15  0.00050     1.2     -17.20877     -17.20876     -17.20826   0.447E-05    1.88
        16  0.00278     1.5     -17.19707     -17.19705     -17.19428   0.563E-05    1.88
        17  0.01544     1.4     -17.13222     -17.13221     -17.11676   0.719E-05    1.89
        18  0.08574     2.0     -16.77173     -16.77171     -16.68598   0.851E-05    1.90
        19  0.47317     0.8     -14.76271     -14.76270     -14.28953   0.112E-04    1.90
        20  2.51965     2.6      -3.39605      -3.39602      -0.87638   0.109E-04    1.90
        21  9.54015    77.3      68.11950      68.12023      77.66038   0.154E-04    1.91
        22 NaN      NaN     NaN           NaN           NaN             0.685E-05  403.49
        23 NaN      NaN     NaN           NaN           NaN           NaN          410.48
        24 NaN      NaN     NaN           NaN           NaN           NaN          410.67

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