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<div class="">Dear Paolo,</div>
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<div class="">Probably you meant to refer to another mail thread. Probably the one started by Abdul Shaik.</div>
<div class=""><a href="http://lists.quantum-espresso.org/pipermail/users/2019-February/042084.html" class="">http://lists.quantum-espresso.org/pipermail/users/2019-February/042084.html</a></div>
<div class="">The one you are actually referring to, is the one we are in right now.</div>
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</div>
<div class="">But can you explicitly make clear why it is not a good idea to have symmetry in a NEB calculation?</div>
<div class="">I’m not convinced right now.</div>
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<div class="">The model I choose has S2 symmetry and only prevents phenomena to occur, which might break this symmetry.</div>
<div class="">I don’t expect any problem with that.</div>
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</div>
<div class="">Moreover, I don’t think it is on purpose that neb.x cannot detect the symmetry. As the mail thread, started by Abdul Shaik, showed that it was even possible to change the number of k-points for one of the images during the NEB calculation. So
neb.x is able to detect symmetry. Only in my particular case, it is not able to and I wonder why.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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<blockquote type="cite" class="">
<div class="">On 14 Feb 2019, at 07:55, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">On Wed, Feb 13, 2019 at 10:07 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">You can start a calculation from the files<span class="Apple-converted-space"> </span><a href="http://pw_1.in/" target="_blank" class="">pw_1.in</a>,<span class="Apple-converted-space"> </span><a href="http://pw_2.in/" target="_blank" class="">pw_2.in</a>,
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.<br class="">
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<div class="">and, by the way, this recent thread explains why it is not a good thing to have symmetry in NEB images:</div>
<div class=""> <span class="Apple-converted-space"> </span><a href="http://lists.quantum-espresso.org/pipermail/users/2019-February/042111.html" class="">http://lists.quantum-espresso.org/pipermail/users/2019-February/042111.html</a><br class="">
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<div class="">Paolo</div>
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<div class="">
<div class="">
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<div class="">$ pw.x -in pd.xml </div>
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<div class=""> Program PWSCF v.6.3 starts on 13Feb2019 at 11:49:38 </div>
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<div class=""> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class=""> for quantum simulation of materials; please cite</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div class=""> URL<span class="Apple-converted-space"> </span><a href="http://www.quantum-espresso.org/" target="_blank" class="">http://www.quantum-espresso.org</a>", </div>
<div class=""> in publications or presentations arising from this work. More details at</div>
<div class=""> <a href="http://www.quantum-espresso.org/quote" target="_blank" class="">http://www.quantum-espresso.org/quote</a></div>
<div class=""><br class="">
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<div class=""> Parallel version (MPI & OpenMP), running on 20 processor cores</div>
<div class=""> Number of MPI processes: 1</div>
<div class=""> Threads/MPI process: 20</div>
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<div class=""> MPI processes distributed on 1 nodes</div>
<div class=""> Reading xml input from pd.xml</div>
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<div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class=""> Error in routine read_input (1):</div>
<div class=""> xml input disabled</div>
<div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div class=""> stopping ...</div>
<div class="">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div>
<div class="">[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1</div>
<div class="">:</div>
<div class="">system msg for write_line failure : Bad file descriptor</div>
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<div class="">So I cannot easily play with the settings.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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<blockquote type="cite" class="">
<div class="">On 13 Feb 2019, at 11:24, Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank" class="">willem.offermans@vito.be</a>> wrote:</div>
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<div class="">
<div class="">Dear Stefano,
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">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!</div>
<div class=""><br class="">
</div>
<div class="">The presence of the inversion symmetry is not to save computational time, but to correct for possible dipole interactions.</div>
<div class=""><br class="">
</div>
<div class="">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</div>
<div class="">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.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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<div class="">On 13 Feb 2019, at 10:04, Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank" class="">baroni@sissa.it</a>> wrote:</div>
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<div class="">On 13 Feb 2019, at 09:50, Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank" class="">willem.offermans@vito.be</a>> wrote:</div>
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<div class="">Dear Quantum Espresso friends,</div>
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Dear Wilem:</div>
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<div class="">I made a mistake in my previous e-mail.</div>
<div class="">The atom coordinates are not in Angstrom but in Bohr.</div>
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<div class="">I have corrected this in my calculations, but still no symmetry found.</div>
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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?</div>
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<div class="">$ grep "ymmetr" pd_?/PW.out </div>
<div class="">pd_1/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_7/PW.out: No symmetry found</div>
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<div class="">So the question remains. What is the reason that the symmetry cannot be detected?</div>
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<div class="">As an extra check I have made a scf calculation on the last image.</div>
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<div class="">$ grep "Sym. Ops." pd.out </div>
<div class=""> 2 Sym. Ops., with inversion, found ( 1 have fractional translation)</div>
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<div class="">So pw.x can find the symmetry whereas neb.x cannot!</div>
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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.</div>
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Just my worthless 5 cents …</div>
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SB</div>
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<div style="margin: 0px;" class=""><font class="gmail-m_235778290230378164gmail-m_2551177787507231359Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me/" target="_blank" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div>
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