[Pw_forum] Total energy value in QE, strange value.

Paolo Giannozzi giannozz at democritos.it
Tue Aug 24 09:35:16 CEST 2010

On Aug 23, 2010, at 17:40 , joaquin peralta wrote:

> Al  26.982 Al.pbe-sp-van.UPF

-sp- means "semicore states in valence". This pseudopotential
should be used for special purposes only.

> in a paper of Sanchez et al (Molecular Physics, 2004, vol 102,  
> 1045-1055),
> the energies are aroung 2 to 20 eV.

absolute total energies calculate with pseudopotentials are
not comparable, because...

> And the ouput in my case say : [...]
> !    total energy              =   -3357.65873780 Ry   
> ---------------> 2K eV by atom.

they depend upon the pseudopotential.  In this case, the
presence of semicore states will lead to much larger
energies wrt typical energies for typical Al pseudopotentials

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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