Dear Paolo<br>I know one of them is in Ry and another one in Ha,but when I compare them they are different<br>scf: total energy = -243.33284101 Ry<br><br>CP: ekinc : 10.67409 10.67409 (AU)<br>
ekin : 153.58930 153.58930 (AU)<br> epot : -458.58466 -458.58466 (AU)<br> totel energy : -258.18270 -258.18270 (AU)<br> temperature : 0.00000 0.00000 (K )<br>
enthalpy : -258.18270 -258.18270 (AU)<br> econs : -258.18270 -258.18270 (AU)<br> pressure : -3.47982 -3.47982 (Gpa)<br> volume : 488.11442 488.11442 (AU)<br>
Thanks<br><br><br><div class="gmail_quote">On Thu, Jul 10, 2008 at 10:50 AM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d"><br>
On Jul 10, 2008, at 7:33 , Mansoureh Pashangpour wrote:<br>
<br>
> why total energy with scf run and CP run are different?<br>
<br>
</div>because one is in Ry and one in Ha?<br>
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Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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