[Pw_forum] time requirement

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
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