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