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 ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of pw_forum-request at pwscf.org [[email protected]] Sent: 02 August 2014 11:00 To: pw_forum at pwscf.org Subject: Pw_forum Digest, Vol 85, Issue 2 Send Pw_forum mailing list submissions to pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-request at pwscf.org You can reach the person managing the list at pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." 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" <[email protected]> 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 ---------- Sent from my Nokia phone ------------------------------ Message: 2 Date: Fri, 1 Aug 2014 12:14:00 +0000 From: Christopher Heard <[email protected]> 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 <[email protected]> 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'" <[email protected]> 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 <[email protected]> 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 <[email protected]> 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 ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 85, Issue 2 ***************************************
