[Pw_forum] Re. from total energy to cohesive energy

[Stefano de Gironcoli]

Cohesive energy is the difference between the energy/atom in the solid 
and the
energy of the isolated atom that you canc compute considering a single 
atom in
a large enough supercell (keep the same cutoff, Gamma-only is ok).

stefano

Yong Jiang wrote:

>Dear All,
>
>My question is about the cohesive energy.
>
>In example01 ni.scf.cg.out, total energy is calculated as -85.72249139 ryd (or 
>~1165.8eV) for one atom in fcc structure (nat=1 and ibrav=2). How to use this 
>info to get cohesive energy of Ni, which is about 5eV?
>
>Thanks very much in advance for your help.
>
>Best regards,
>Yong
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>