[CPMD-list] Problem with reconstruction

[Gayathri Narayanan]

Hi all,

I tried to reconstruct a III-V semiconductor by
generating a lattice with a simulated lattice constant
value. However, I did not find any change in the
coordinates, despite the energy value progressively
getting stabilized within a few 100 steps. 
I need to quench the system to 0 Kelvin, so I used an
annealing rate of 0.85. Here's the 
part of the main input file:
 
 &CPMD
MOLECULAR DYNAMICS
   RESTART WAVEFUNCTION LATEST WAVEFUNCTION
COORDINATES ACCUMULATORS HESSIAN VELOCITIES  NOSEE
NOSEP NOSEC
   BIG MEMORY
   KOHN-SHAM ENERGIES ON
    0
   TIMESTEP
    7
   ANNEALING
   0.85
   MAXSTEP
    500
   EMASS
    1100.0
   DUAL
    4
   PRINT INFO
    250
   STORE
    250
   RESTFILE
    2
   RHOOUT
&END


I ran the MD routine after performing an optimization
routine for a few 100 steps. 
Any suggestions would be welcome.

Thanks,
Gai


__________________________________________________
Do you Yahoo!?
Yahoo! Tax Center - forms, calculators, tips, more
http://taxes.yahoo.com/