[CPMD-list] total energy variation

[Yi LUO]

Dear CPMD users

  I performed a MD run for a charged cluster (isolated), MAXSTEP was set to 
be 2000  (please see following for the part of input file). It was found 
that the total enery varied in the large rang of 0.02 a.u. (~12 kcal/mol), 
even if it is run at 0 kelvin. The initial structure is a DFT-optimized 
minimum. This system is a non-metal system. the HTCH functional and the 
NORMCONSERVING pseudopotential was used.

   Is there any improper parameters in my input ?

 Any comments on this matter would be very appreciated.

Regards
Luo

----------------------------
&CPMD
  MOLECULAR DYNAMICS
  restart accumulators wavefunction coordinates velocities cell
  restart nosec nosep nosee
  restart latest
  quench bo
  ODIIS
   5
  MAXSTEP
   2000
  STORE
   5000
  TIMESTEP
   3.0
  EMASS
   500.0
  COMPRESS WRITE32
  TRAJECTORY  XYZ
  TEMPERATURE
   0
&END

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

&SYSTEM
  CHARGE
   1
  SYMMETRY
   0
  CELL
   15.000  1.0  1.0  0.0  0.0  0.0
  CUTOFF
   70.0
  ANGSTROM
&END

&ATOMS
......

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