[Pw_forum] time requirement

Paolo Giannozzi giannozz at nest.sns.it
Mon Jan 7 11:30:00 CET 2008

On Jan 7, 2008, at 10:35 , Rudra Banerjee wrote:

>  i didn't understand what you meant by single-point calculation.

quantum chemistry terminology for a scf calculation at fixed nuclei

> is it something like ,first we do a Gamma point relaxation and
> then do a SCF calculation with the optimised structure?

exactly this

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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