[Pw_forum] Separation of energy terms in pw output
pietro.bonfa at fis.unipr.it
Fri Aug 1 16:39:18 CEST 2014
Dear Chris Heard,
I faced the same problem some time ago. I copy pasted a few routines
from the various codes of the QE package and put together a sort of
I uploaded it for your reference here: https://gitorious.org/qe-stuff/enx/
It was somehow working for QE 5.0, but consider that it is the first
piece of code that I ever wrote in Fortran. This means that the "AS IS"
I slightly changed a couple of things to make it compile with QE 5.1.
I also changed
CALL davcio (evc, nwordwfc, iunwfc, ik, - 1)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
as it should be in QE 5.1 (as far as I know).
The routine that calculates kinetic energy (and is fairly readable) is
at line 235 of kinetic.f90.
I haven't tested it, if you do please let me know!
On 08/01/2014 02:14 PM, Christopher Heard wrote:
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy
More information about the users