[Pw_forum] Separation of energy terms in pw output (Pietro Bonfa')

Christopher Heard CJH085 at student.bham.ac.uk
Mon Aug 4 13:32:03 CEST 2014


Dear Pietro and Paolo,

thanks for your replies, I will look into the routines suggested/supplied, and try to dig out the kinetic energy myself.


Chris Heard
Chemical Physics,
Chalmers University of Technology,
Goteborg, Sweden



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Today's Topics:

   1. (no subject) (tomy tunde)
   2. Separation of energy terms in pw output (Christopher Heard)
   3. Re: Separation of energy terms in pw output (Paolo Giannozzi)
   4. Re: Separation of energy terms in pw output (Pietro Bonfa')
   5. Spin-orbit + electron-phonon? (Ij?s Mari)
   6. Re: Spin-orbit + electron-phonon? (Paolo Giannozzi)


----------------------------------------------------------------------

Message: 1
Date: Fri, 01 Aug 2014 12:07:02 +0000
From: "tomy tunde" <rskadeniji at yahoo.com>
Subject: [Pw_forum] (no subject)
To: <pw_forum at pwscf.org>
Message-ID: <854580.14402.bm at smtp222.mail.ne1.yahoo.com>
Content-Type: TEXT/PLAIN; charset=UTF-8



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Message: 2
Date: Fri, 1 Aug 2014 12:14:00 +0000
From: Christopher Heard <CJH085 at student.bham.ac.uk>
Subject: [Pw_forum] Separation of energy terms in pw output
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID:
        <51F3755AD118FA409BE57B95213822F70119EF0BFB at mbx05.adf.bham.ac.uk>
Content-Type: text/plain; charset="iso-8859-1"

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,
G?teborg, Sweden



------------------------------

Message: 3
Date: Fri, 1 Aug 2014 15:52:09 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Subject: Re: [Pw_forum] Separation of energy terms in pw output
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1406901129.19709.3.camel at pania.fastwebnet.it>
Content-Type: text/plain; charset="UTF-8"

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,
> G?teborg, Sweden
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum




------------------------------

Message: 4
Date: Fri, 01 Aug 2014 16:39:18 +0200
From: "Pietro Bonfa'" <pietro.bonfa at fis.unipr.it>
Subject: Re: [Pw_forum] Separation of energy terms in pw output
To: pw_forum at pwscf.org
Message-ID: <53DBA696.4060505 at fis.unipr.it>
Content-Type: text/plain; charset=windows-1252

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
postprocessing tool.

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"
terms apply.

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)

to

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!

Best regards,
Pietro




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
>
>           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,
> G?teborg, Sweden
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


--
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy


------------------------------

Message: 5
Date: Fri, 1 Aug 2014 15:34:04 +0000
From: Ij?s Mari <mari.ijas at aalto.fi>
Subject: [Pw_forum] Spin-orbit + electron-phonon?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <919BA4D9-A351-4C97-94A0-E87C27C2D284 at eng.cam.ac.uk>
Content-Type: text/plain; charset="Windows-1252"

Dear forum members,

I?m sorry, if this has been asked before - I tried searching the forum, as well as looking at the beginning of ph.f90 file.

Is performing electron-phonon coupling calculations in a system with spin-orbit coupling possible?

Best,

Mari

----
Dr. Mari Ij?s
Room 114, CAPE
Cambridge Graphene Centre
9 JJ Thomson Avenue
CB3 0FA, Cambridge, UK
+441223748349


------------------------------

Message: 6
Date: Fri, 1 Aug 2014 18:59:27 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Subject: Re: [Pw_forum] Spin-orbit + electron-phonon?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1406912367.22285.7.camel at pania.fastwebnet.it>
Content-Type: text/plain; charset="UTF-8"

On Fri, 2014-08-01 at 15:34 +0000, Ij?s Mari wrote:

> I tried searching the forum, as well as looking at the beginning of ph.f90 file.

there is no ph.f90 file. There is a phonon.f90 file, containing in
the header the following lines:

  ! ... Presently implemented:
  ! ... dynamical matrix (q/=0)   NC [4], US [4], PAW [4]
  ! ... dynamical matrix (q=0)    NC [5], US [5], PAW [4]
  ! ... dielectric constant       NC [5], US [5], PAW [3]
  ! ... born effective charges    NC [5], US [5], PAW [3]
  ! ... polarizability (iu)       NC [2], US [2]
  ! ... electron-phonon           NC [3], US [3]
  ! ... electro-optic             NC [1]
  ! ... raman tensor              NC [1]
  !
  ! NC = norm conserving pseudopotentials
  ! US = ultrasoft pseudopotentials
  ! PAW = projector augmented-wave
  ! [1] LDA,
  ! [2] [1] + GGA,
  ! [3] [2] + LSDA/sGGA,
  ! [4] [3] + Spin-orbit/nonmagnetic,
  ! [5] [4] + Spin-orbit/magnetic (experimental when available)
  !

> Is performing electron-phonon coupling calculations in a system with spin-orbit coupling possible?

no - P.

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



------------------------------

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