[Pw_forum] cohesive energy

[Stefano de Gironcoli]

Dear Shyam Khambholja,
  PLEASE DO NOT REPLY TO A DIGEST MESSAGE: try to keep an informative 
subject line.
 
> Thank you Prof. Stefano,
>                                     how to calculate energy of an isolated
> atom ?
>
> shyam
place an atom in a large box and calculate its energy with the same 
cutoff  (wfc and rho) values.
pay attention that atoms are often magnetic even if the solid is not and 
that in order to attain the lowest possible energy rotational symmetry 
may need to be broken...
hence use nspin=2, nosym=.true., starting_wfc=random, 
tot_magnetization=a few values you think appropriate and chose the 
lowest energy.

stefano

Shyam Khambholja wrote:
> Hello all,
>             scf calculation can give us total energy. but how to calculate
> cohesive energy of elements like aluminium from total energy ?  thanks in
> advance
>
>   
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