[CPMD-list] CPMD for bulk liquid simulation

[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 au 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 0.02 a.u.

Is the MD 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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