[CPMD-list] mertal surfaces, efficiently?
robert meier
r.meier at wxs.nl
Sat Oct 11 09:32:28 CEST 2003
Hi,
Does the CPMD code efficiently handle metal surfaces, e.g., is it capable of dealing with partial occupation numbers in orbitals (bands). I can not remember seeing many papers with CPMD on metal surfaces (any references?). I do remember that when partial occupancies were built in VASP some years ago this led to a vast speed-up in the convergence.
Thanks for any help/suggestions, Rob Meier
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