[Pw_forum] minimization in CP molecular dynamics

Paolo Giannozzi giannozz at democritos.it
Thu Jul 10 09:20:50 CEST 2008


On Jul 10, 2008, at 7:33 , Mansoureh Pashangpour wrote:

> why total energy with scf run and CP run are different?

because one is in Ry and one in Ha?
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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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