[CPMD-list] Questions about MD

[Salomon Billeter]

Dear Yi,

> If I RESTART WAVEFUNCTION, would I write the &system
> and &atom again? If yes, are the coordinates in &atom
> same as the coordinates in &atom of OPTIMIZATION
> WAVEFUNCTION?

yes, you have to include the &SYSTEM and &ATOM sections even if you are
restarting. If you write RESTART COORDINATES, the coordinates in the
RESTART file override the ones in the input. RESTART WAVEFUNCTION alone
does not select the coordinates in the RESTART file.

Best regards,
Salomon