[CPMD-list] Problem with reconstruction

[Juerg Hutter]

Hi

I'm sorry but from your mail it is absolutely unclear
what went wrong. Can you send the output to the list?

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 7 Mar 2003, Gayathri Narayanan wrote:

>
> 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
>
>
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