[Pw_forum] Separation of energy terms in pw output

[Paolo Giannozzi]

On Fri, 2014-08-01 at 12:14 +0000, Christopher Heard wrote:

> I am looking into the various contributions to the total energy of a system
>  after scf convergence, and the output gives the Hartree, Ewald, xc, smearing
>  and "one-electron" contributions.
> 
> I hope to separate it further, so I can isolate the kinetic energy, for example, 
> and it seems that in the code there is such a separation

not in PWscf. The routine you mention below is used only in CP. 
In PWscf what is printed is more or less what is computed. You
may however find inspiration in PW/src/pw2casino.f90 and
PW/src/pw2casino_write.f90: several additional terms are computed
there

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

> ===============================================
> SUBROUTINE total_energy( edft )
> 
>           TYPE (dft_energy_type) :: edft
> 
>           eself = edft%eself
>           epseu = edft%epseu
>           ent = edft%ent
>           enl = edft%enl
>           evdw = edft%evdw
>           esr = edft%esr
>           ekin = edft%ekin
>           vxc = edft%vxc
>           ehti = edft%ehti
>           ehte = edft%ehte
>           self_ehte = edft%self_ehte
>           self_exc = edft%self_exc
>           self_vxc = edft%self_vxc
>           exc = edft%exc
>           eht = edft%eht
> 
>           etot = ekin + eht + epseu + enl + exc + evdw - ent
>           !
>           edft%etot = etot
> 
>           RETURN
> END SUBROUTINE total_energy
> ==============================================
> 
> 
> Is there a way which avoids having the output energies grouped together in the way they are by default?
> 
> 
> Many thanks,
> 
> 
> Chris Heard
> Chemical Physics,
> Chalmers University of Technology,
> Göteborg, Sweden
> 
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