[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
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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