[CPMD-list] questions on PIMD

[qfzhang]

Hi,dear all!
   I want to use centroid PIMD in periodic oxide system. and the energy of the w
hole system is about 1000 Hatree.But the EKINC/P term in the output file, i.e th
e electron kenetic energy, is always very high, about 0.2 Hatree. Even after lon
g-time equilibrium, it still will rise rapidly when beginning the PIMD simulatio
n.Is there any trick to solve the problem? the input file is as below.

   &CPMD
  PATH INTEGRALS
  MOLECULAR DYNAMICS CP 
  RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
   TEMPERATURE
    600.d0
   NOSE IONS MASSIVE
    600.d0   5000.d0
   NOSE ELECTRONS MASSIVE
    0.012  18000.d0
   
   CONVERGENCE ORBITALS
    1.0E-04
    EMASS
    150
   MAXSTEP
    7500 
   TIMESTEP
    2.0
  TRAJECTORY XYZ SAMPLE
    1

&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP 
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  1 
  CELL
  8.52 1.0 1.0  0  0  0
  CUTOFF
  100.0
  CHARGE
  1.0
&END


&ATOMS
........
........
     CONSTRAINTS
     FIX STRUCTURE 
     1
     DIFFER 23 41 24  -0.7287
     END CONSTRAINTS             
&END

&PIMD
   CENTROID DYNAMICS
   TROTTER DIMENSION
     8 
   NORMAL MODES
     50.0
   FACMASS
     1.0
   PRINT LEVEL
     1
   PROCESSOR GROUPS
   1
&END