[Pw_forum] Separation of energy terms in pw output

Christopher Heard CJH085 at student.bham.ac.uk
Fri Aug 1 14:14:00 CEST 2014

Dear all,

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 before grouping terms together in the output, judging by the total energy subroutine:

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

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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