[CPMD-list] cp molecular dynamic

[kdong]

Dear every cpmd users,
  After wavefunction optimization, I attempt to execute cp-molecular dynamic, the input is as follows,
  &CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNTION COORDINATES VELOCITIES  LATEST
  TRAJECTORY XYZ
   TIMESTEP
   50.0
  MAXSTEP
   2000
  NOSE IONS
  350.0 3000.0
  NOSE ELECTRONS
  0.10 10000.0
  CONVERGENCE ORBITALS
    1.0E-06
  EMASS
  1100.0
  WANNIER OPTIMIZATION
  TASKGROUPS
  1
  MEMORY BIG
&END
My system is liquid, the melting point is 350.0k, so the tempature is 350.0. 
Because total time was 2ps, and the maxstep is 2000, so the timestep is 50.0.
But the results was showed "NaN" for forces and different energies.
who can tell me the reasons?

Best regards
k.dong


 
  2007-07-23 21:42:25 



K. Dong    
Institute of Process Engineering
Chinese Academy of Sciences (CAS)
Beijing 100080, China
Tel: 86-10-62550850
Mobile: 13811865926
Email: dongkun at home.ipe.ac.cn and kdong_bj at sina.com  
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