[CPMD-list] Liquid simulation using CPMD code

[Jan-Willem Handgraaf]

On Thursday 05 December 2002 07:40, niharendu choudhury wrote:
> Dear Prof./friends,
> I am trying to simulate bulk liquid sodium (Na) using
> CPMD with 108 particles and supposing that periodic
> boundary condition is in-built in the program. But
> after 20000 MD steps of 10 a.u. each, I found some
> particles are away from the central simulation box,
> which is originally ~16 Angstorm long.

What program are you using to visualize your system? Check if it also takes 
into account periodic boundary conditions.

> Also I found electron energy is increasing
> continuously and it is in the range of 0.07 a.u. at
> the end of 20000 steps.

Did you consider using a thermostat for the electrons?

Regards,

Jan-Willem

-- 
Jan-Willem Handgraaf
Department of Chemical Engineering
University of Amsterdam
Nieuwe Achtergracht 166
1018 WV Amsterdam
The Netherlands

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Email: jwh at science.uva.nl