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To start a first ``real'' Car-Parrinello simulation we first
need a converged wave function. Please take the input from
section 4.1, change the CUTOFF to
60.0 and run this input. Please note that although you can
technically start a CP-MD run from a non-converged wavefunction
(no with no restart at all), but then you will be far away
from the Born-Oppenheimer (BO) surface, and thus the resulting
trajectory will be unphysical. Even during the equilibration
of a system, it may sometime be required to ``quench'' the
system back to the BO surface (see QUENCH).
Costas Bekas
2008-09-04