On Wed, Feb 13, 2019 at 10:07 PM Paolo Giannozzi <[email protected]> wrote:
You can start a calculation from the files pw_1.in, pw_2.in, etc., that the > NEB code creates in the current execution directory. They contain input > data for the starting points on the NEB chain. I did that and got no > symmetry, by the way. > and, by the way, this recent thread explains why it is not a good thing to have symmetry in NEB images: http://lists.quantum-espresso.org/pipermail/users/2019-February/042111.html Paolo > $ pw.x -in pd.xml >> >> Program PWSCF v.6.3 starts on 13Feb2019 at 11:49:38 >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please cite >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); >> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/quote >> >> Parallel version (MPI & OpenMP), running on 20 processor cores >> Number of MPI processes: 1 >> Threads/MPI process: 20 >> >> MPI processes distributed on 1 nodes >> Reading xml input from pd.xml >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine read_input (1): >> xml input disabled >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 >> [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 >> : >> system msg for write_line failure : Bad file descriptor >> >> So I cannot easily play with the settings. >> >> >> Met vriendelijke groeten, >> Mit freundlichen Grüßen, >> With kind regards, >> >> >> Willem Offermans >> Researcher Electrocatalysis SCT >> VITO NV | Boeretang 200 | 2400 Mol >> Phone:+32(0)14335263 Mobile:+32(0)492182073 >> >> [email protected] >> >> >> On 13 Feb 2019, at 11:24, Offermans Willem <[email protected]> >> wrote: >> >> Dear Stefano, >> >> >> No, point symmetry doesn’t depend on units, i.e. squeezing or expanding >> the system equally in all directions doesn’t change symmetry. I agree! >> >> The presence of the inversion symmetry is not to save computational time, >> but to correct for possible dipole interactions. >> >> Anyway, the point is that neb.x is not able to detect and to use the >> symmetry of the involved images. This is weird, since the task of >> optimising/calculating the images >> will be delegated to pw.x, I suppose. And I showed that pw.x detects and >> uses the symmetry. Maybe the keyword ``use_all_frac = .true.`` is not >> considered for a NEB calculation. >> >> >> >> Met vriendelijke groeten, >> Mit freundlichen Grüßen, >> With kind regards, >> >> >> Willem Offermans >> Researcher Electrocatalysis SCT >> VITO NV | Boeretang 200 | 2400 Mol >> Phone:+32(0)14335263 Mobile:+32(0)492182073 >> >> [email protected] >> >> <vito.jpg> >> >> On 13 Feb 2019, at 10:04, Stefano Baroni <[email protected]> wrote: >> >> >> >> On 13 Feb 2019, at 09:50, Offermans Willem <[email protected]> >> wrote: >> >> Dear Quantum Espresso friends, >> >> >> Dear Wilem: >> >> I made a mistake in my previous e-mail. >> The atom coordinates are not in Angstrom but in Bohr. >> >> >> I have corrected this in my calculations, but still no symmetry found. >> >> >> I would be surprised if you found the contrary. I cannot imagine that the >> point symmetry of any system could depend on units: do you? >> >> $ grep "ymmetr" pd_?/PW.out >> pd_1/PW.out: No symmetry found >> pd_2/PW.out: No symmetry found >> pd_3/PW.out: No symmetry found >> pd_4/PW.out: No symmetry found >> pd_5/PW.out: No symmetry found >> pd_6/PW.out: No symmetry found >> pd_7/PW.out: No symmetry found >> >> So the question remains. What is the reason that the symmetry cannot be >> detected? >> >> As an extra check I have made a scf calculation on the last image. >> >> $ grep "Sym. Ops." pd.out >> 2 Sym. Ops., with inversion, found ( 1 have fractional translation) >> >> So pw.x can find the symmetry whereas neb.x cannot! >> >> >> Just guessing: maybe for some reasons neb restricts its search to pure >> rotations (no fractional translations involved). Also, I have the >> impression that inversion symmetry does not help save any computer time, >> because in practice it has the same effects as time-reversal symmetry, >> which always holds. >> >> Just my worthless 5 cents … >> SB >> >> >> — >> Stefano Baroni - Trieste — http://stefano.baroni.me >> >> >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang >> voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit >> richting Mol, zie vito.be/route. <http://www.vito.be/route> >> If you plan to visit VITO at Mol, then please note that the main entrance >> can only be reached coming from Dessel-Retie and no longer coming from Mol, >> see vito.be/en/contact/locations. >> <http://www.vito.be/en/contact/locations> >> VITO Disclaimer: http://www.vito.be/e-maildisclaimer >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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