[Pw_forum] Etot in cp.x vs pw.x

[Paolo Giannozzi]

On Jul 22, 2012, at 22:55 , sylvian wrote:
> I guess that these two quantities are supposed to be somehow related
>
Etot in PWscf (Ry) = 2*Etot in CP (Ha)
> so what are they representing
>
the DFT total energy
> and why are they so different ?
>
because the defaults for atomic positions differ between
the two code. Esplicitly specify
ATOMIC_POSITIONS bohr (or whatever applies)

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222