Dear Dr Lorenzo, You mentioned: but I'm not sure it works with anything else than the git version of QE.
I'm using qe-6.2.0. What version of QE is 'git'? I edited the Modules/latgen.f90 and PW/src/move_ions.f9 <https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90>. But I'm not sure *PW/tools/cell2ibrav.f90* <https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302> file is in the qe-6.2.0. I tried to recompile with and without adding *PW/tools/cell2ibrav.f90* <https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302> but it ended in error "PW/src/pw_restart_new.f90:1098: undefined reference to `lat2celldm_'" in each case. I'll appreciate further guidance on this please. Kind regards, Isaiah On Sun, Nov 25, 2018 at 7:28 PM Isaiah Moses <imose...@gmail.com> wrote: > Okay. > Thanks Dr Lorenzo. > I'm trying this out. > > Regards, > Isaiah > > On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto <paul...@gmail.com> > wrote: > >> Actually, everything is in my gitlab fork. >> >> You need to take this version of Modules/latgen.f90: >> https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90 >> which contains an additional subroutines to recompute the new values of >> celldm and regenerate the unit cell (which can change it slightly), than >> call this new subroutine just before recips/volume in >> PW/src/move_cell.f90 and PW/src/vcsmd.f90 >> like I did here: >> >> https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82 >> >> You can just get my version of move_ions.f90 here: >> https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90 >> but I'm not sure it works with anything else than the git version of QE. >> >> >> On 11/25/18 2:51 PM, Isaiah Moses wrote: >> > Yes please, Dr Lorenzo. >> > I've been struggling for weeks with keeping symmetry of structures in >> > vc-relax. >> > I'll appreciate your "tiny patch". >> > Isaiah >> > >> > On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto <paul...@gmail.com >> > <mailto:paul...@gmail.com> wrote: >> > >> > > 2) If so, is there a way to do what I want? Keep the symmetry, >> > and get a >> > > final structure that i still in the cubic form? >> > > >> > >> > >> > If you are still interested, I have written a tiny patch that >> conserves >> > the "ibrav representation" of the crystal during the vc-relax >> > procedure, >> > it takes a few more iterations to optimize the structure, but it >> seems >> > to be stable. I'd like some feedback if anybody wants to test it. >> > >> > cheers >> > >> > >> > >> > -- >> > Lorenzo Paulatto - IMPMC - CNRS/SU - Paris >> > _______________________________________________ >> > users mailing list >> > users@lists.quantum-espresso.org >> > <mailto:users@lists.quantum-espresso.org> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > _______________________________________________ >> > users mailing list >> > users@lists.quantum-espresso.org >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> -- >> Lorenzo Paulatto - Paris >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > -- > Isaiah Abu Moses > Graduate Student > Physics Department > Central Michigan University > USA > -- Isaiah Abu Moses Graduate Student Physics Department Central Michigan University USA
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