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

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
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