[Pw_forum] minimization in CP molecular dynamics

[Mansoureh Pashangpour]

Dear Paolo
I know one of them is in Ry and another one in Ha,but when I compare them
they are different
scf:  total energy              =  -243.33284101 Ry

CP:  ekinc         :       10.67409      10.67409 (AU)
   ekin          :      153.58930     153.58930 (AU)
   epot          :     -458.58466    -458.58466 (AU)
   totel energy  :     -258.18270    -258.18270 (AU)
   temperature   :        0.00000       0.00000 (K )
   enthalpy      :     -258.18270    -258.18270 (AU)
   econs         :     -258.18270    -258.18270 (AU)
   pressure      :       -3.47982      -3.47982 (Gpa)
   volume        :      488.11442     488.11442 (AU)
Thanks


On Thu, Jul 10, 2008 at 10:50 AM, Paolo Giannozzi <giannozz at democritos.it>
wrote:

>
> 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?
> ---
> 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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