[Pw_forum] time requirement
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?
Paolo Giannozzi, Dept of Physics, University of Udine
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