[CPMD-list] Liquid simulation using CPMD code

[niharendu choudhury]

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.

Why it is so if periodic boundary conditions (PBC) on
particle coordinates are imposed in all the three
directions?

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.

Is the dynamics running properly?
Is the PBC autometically imposed by the program or I
have to give some command in the input file to impose
it?
Your reply will be highly appreciated.
Thank you.
Dr. Niharendu Choudhury





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