<div dir="ltr"><div dir="ltr">May anybody provide an example of constraint usage that runs quickly?<br></div><div><br></div><div>Paolo</div><div><br></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 16, 2021 at 10:03 AM Levin Rojas, Natalia <<a href="mailto:natalia.levin@cec.mpg.de">natalia.levin@cec.mpg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="EN-US">
<div class="gmail-m_-3104441685251594522WordSection1">
<p class="MsoNormal">Dear All, <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I am using v. 6.7 and would like to perform a geometry optimization with a constraint distance. The job runs but directly at the first step, the desired constraint distance is changed from the chosen value. Could you please let me know
what mistake I am doing? I send you here below my input. <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Thank you very much in advance, <u></u><u></u></p>
<p class="MsoNormal">All the best, <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span lang="ES-AR">Dr. Natalia Levin Rojas<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"><u></u> <u></u></span></p>
<p class="MsoNormal">Molecular Catalysis<u></u><u></u></p>
<p class="MsoNormal">Max Planck Institute for Chemical Energy Conversion<u></u><u></u></p>
<p class="MsoNormal">Muelheim an der Ruhr, Germany <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&CONTROL<u></u><u></u></p>
<p class="MsoNormal"> calculation = 'relax' ! atoms relax<u></u><u></u></p>
<p class="MsoNormal"> forc_conv_thr = 1.00000e-03 ! default is 1.0e-3<u></u><u></u></p>
<p class="MsoNormal"> etot_conv_thr = 1.0e-3 ! default is 1.0e-4<u></u><u></u></p>
<p class="MsoNormal"> max_seconds = 1.3e+07<u></u><u></u></p>
<p class="MsoNormal"> nstep = 200<u></u><u></u></p>
<p class="MsoNormal"> tprnfor = .true. ! default for vc relax. calculates forces<u></u><u></u></p>
<p class="MsoNormal"> tstress = .true. ! default for vc relax. calculates stress<u></u><u></u></p>
<p class="MsoNormal"> <span lang="ES-AR">pseudo_dir = '/home/levin-rojas/pseudopot'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="DE">&SYSTEM<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> a = 1.10912e+01<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> c = 3.71834e+01<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> </span><span lang="ES-AR">ecutrho = 448<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> ecutwfc = 36<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> ibrav = 4<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> nat = 77<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> nspin = 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> </span>ntyp = 4<u></u><u></u></p>
<p class="MsoNormal"> degauss = 0.04<u></u><u></u></p>
<p class="MsoNormal"> occupations = 'smearing'<u></u><u></u></p>
<p class="MsoNormal"> smearing = 'marzari-vanderbilt'<u></u><u></u></p>
<p class="MsoNormal"> starting_magnetization(1) = 2.00000e-01<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&ELECTRONS<u></u><u></u></p>
<p class="MsoNormal"> conv_thr = 1.00000e-06 ! default is 1.0e-6<u></u><u></u></p>
<p class="MsoNormal"> electron_maxstep = 300<u></u><u></u></p>
<p class="MsoNormal"> mixing_beta = 0.7<u></u><u></u></p>
<p class="MsoNormal"> mixing_mode = 'local-TF'<u></u><u></u></p>
<p class="MsoNormal"> startingpot = "atomic"<u></u><u></u></p>
<p class="MsoNormal"> startingwfc = "atomic+random"<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&IONS<u></u><u></u></p>
<p class="MsoNormal"> ion_dynamics = "damp" ! necessary to do the constraint opt<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&CELL<u></u><u></u></p>
<p class="MsoNormal">cell_dofree = "ibrav"<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">K_POINTS {automatic}<u></u><u></u></p>
<p class="MsoNormal">3 3 1 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">ATOMIC_SPECIES<u></u><u></u></p>
<p class="MsoNormal">Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span lang="DE">ATOMIC_POSITIONS {angstrom}<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386432200 0.800457744 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159235351 0.800467089 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931951648 0.800467089 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704754800 0.800457744 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201786068 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772842367 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 21.809283258 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318345632 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159200016 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931986984 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -0.000000000 8.004385491 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 8.004335509 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -0.000000000 1.600894986 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772834299 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 1.600896794 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318353700 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159213874 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931973126 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -0.000000000 6.403500000 19.526824890 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 6.403456929 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -4.159177692 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386377815 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386377814 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159177691 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 9.605250000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704789000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">Pd 2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">Pd 5.545594000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 2.569581274 4.262015096 23.911043698<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 1.916693140 2.992142102 23.888676106<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 0.481232086 3.261641254 23.902443593<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">O 0.303341684 4.617992215 24.265783041<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 1.513628397 5.253724504 23.970352699<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H 3.596662689 4.460196821 24.209001720<u></u><u></u></span></p>
<p class="MsoNormal">H 2.345491651 2.045541651 24.215478972<u></u><u></u></p>
<p class="MsoNormal">H -0.235852934 2.608065467 24.402826828<u></u><u></u></p>
<p class="MsoNormal">C 1.570447427 6.695203635 24.148240883<u></u><u></u></p>
<p class="MsoNormal">O 2.633688322 7.375338373 24.052603816<u></u><u></u></p>
<p class="MsoNormal">H 0.605783872 7.168661910 24.434508797<u></u><u></u></p>
<p class="MsoNormal">H 3.876825848 7.047254226 23.498555186<u></u><u></u></p>
<p class="MsoNormal">H 5.664056192 4.668696675 22.676035843<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">CONSTRAINTS<u></u><u></u></p>
<p class="MsoNormal">1<u></u><u></u></p>
<p class="MsoNormal">'distance', 74, 76, 1.400<u></u><u></u></p>
</div>
</div>
_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>