May anybody provide an example of constraint usage that runs quickly? Paolo
On Mon, Aug 16, 2021 at 10:03 AM Levin Rojas, Natalia < [email protected]> wrote: > Dear All, > > > > 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. > > > > Thank you very much in advance, > > All the best, > > > > Dr. Natalia Levin Rojas > > > > Molecular Catalysis > > Max Planck Institute for Chemical Energy Conversion > > Muelheim an der Ruhr, Germany > > > > > > > > &CONTROL > > calculation = 'relax' ! atoms relax > > forc_conv_thr = 1.00000e-03 ! default is 1.0e-3 > > etot_conv_thr = 1.0e-3 ! default is 1.0e-4 > > max_seconds = 1.3e+07 > > nstep = 200 > > tprnfor = .true. ! default for vc relax. calculates forces > > tstress = .true. ! default for vc relax. calculates stress > > pseudo_dir = '/home/levin-rojas/pseudopot' > > / > > > > &SYSTEM > > a = 1.10912e+01 > > c = 3.71834e+01 > > ecutrho = 448 > > ecutwfc = 36 > > ibrav = 4 > > nat = 77 > > nspin = 2 > > ntyp = 4 > > degauss = 0.04 > > occupations = 'smearing' > > smearing = 'marzari-vanderbilt' > > starting_magnetization(1) = 2.00000e-01 > > / > > > > &ELECTRONS > > conv_thr = 1.00000e-06 ! default is 1.0e-6 > > electron_maxstep = 300 > > mixing_beta = 0.7 > > mixing_mode = 'local-TF' > > startingpot = "atomic" > > startingwfc = "atomic+random" > > / > > > > &IONS > > ion_dynamics = "damp" ! necessary to do the constraint opt > > / > > > > &CELL > > cell_dofree = "ibrav" > > / > > > > K_POINTS {automatic} > > 3 3 1 0 0 0 > > > > ATOMIC_SPECIES > > Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt > > C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF.txt > > O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt > > H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF.txt > > > > ATOMIC_POSITIONS {angstrom} > > Pd 1.386432200 0.800457744 21.809313990 0 0 0 > > Pd 4.159235351 0.800467089 21.809295672 0 0 0 > > Pd 6.931951648 0.800467089 21.809295672 0 0 0 > > Pd 9.704754800 0.800457744 21.809313990 0 0 0 > > Pd 0.000000000 3.201786068 21.809302318 0 0 0 > > Pd 2.772842367 3.201770400 21.809295672 0 0 0 > > Pd 5.545594000 3.201750000 21.809283258 0 0 0 > > Pd 8.318345632 3.201770400 21.809295672 0 0 0 > > Pd -1.386407086 5.603057754 21.809296351 0 0 0 > > Pd 1.386407086 5.603057754 21.809296351 0 0 0 > > Pd 4.159200016 5.603013509 21.809295672 0 0 0 > > Pd 6.931986984 5.603013509 21.809295672 0 0 0 > > Pd -2.772765764 8.004356966 21.809302318 0 0 0 > > Pd -0.000000000 8.004385491 21.809296351 0 0 0 > > Pd 2.772765764 8.004356966 21.809302318 0 0 0 > > Pd 5.545594000 8.004335509 21.809313990 0 0 0 > > Pd -0.000000000 1.600894986 19.526857278 0 0 0 > > Pd 2.772834299 1.600896535 19.526825114 0 0 0 > > Pd 5.545594000 1.600896794 19.526796516 0 0 0 > > Pd 8.318353700 1.600896535 19.526825114 0 0 0 > > Pd -1.386420505 4.002198314 19.526822830 0 0 0 > > Pd 1.386420505 4.002198314 19.526822830 0 0 0 > > Pd 4.159213874 4.002177102 19.526796516 0 0 0 > > Pd 6.931973126 4.002177102 19.526796516 0 0 0 > > Pd -2.772799320 6.403475352 19.526822830 0 0 0 > > Pd -0.000000000 6.403500000 19.526824890 0 0 0 > > Pd 2.772799320 6.403475352 19.526822830 0 0 0 > > Pd 5.545594000 6.403456929 19.526825114 0 0 0 > > Pd -4.159177692 8.804803007 19.526857278 0 0 0 > > Pd -1.386377815 8.804827333 19.526822830 0 0 0 > > Pd 1.386377814 8.804827333 19.526822830 0 0 0 > > Pd 4.159177691 8.804803007 19.526857278 0 0 0 > > Pd 0.000000000 0.000000000 17.263979000 0 0 0 > > Pd 5.545594000 0.000000000 17.263979000 0 0 0 > > Pd 8.318391000 0.000000000 17.263979000 0 0 0 > > Pd -1.386398000 2.401313000 17.263979000 0 0 0 > > Pd 1.386398000 2.401313000 17.263979000 0 0 0 > > Pd 4.159195000 2.401313000 17.263979000 0 0 0 > > Pd 6.931992000 2.401313000 17.263979000 0 0 0 > > Pd -2.772797000 4.802625000 17.263979000 0 0 0 > > Pd 0.000000000 4.802625000 17.263979000 0 0 0 > > Pd 2.772797000 4.802625000 17.263979000 0 0 0 > > Pd 5.545594000 4.802625000 17.263979000 0 0 0 > > Pd -4.159195000 7.203938000 17.263979000 0 0 0 > > Pd -1.386398000 7.203938000 17.263979000 0 0 0 > > Pd 1.386398000 7.203938000 17.263979000 0 0 0 > > Pd 4.159195000 7.203938000 17.263979000 0 0 0 > > Pd -2.772797000 9.605250000 17.263979000 0 0 0 > > Pd 1.386398000 0.800438000 15.000000000 0 0 0 > > Pd 4.159195000 0.800438000 15.000000000 0 0 0 > > Pd 6.931992000 0.800438000 15.000000000 0 0 0 > > Pd 9.704789000 0.800438000 15.000000000 0 0 0 > > Pd 0.000000000 3.201750000 15.000000000 0 0 0 > > Pd 2.772797000 3.201750000 15.000000000 0 0 0 > > Pd 5.545594000 3.201750000 15.000000000 0 0 0 > > Pd 8.318391000 3.201750000 15.000000000 0 0 0 > > Pd -1.386398000 5.603063000 15.000000000 0 0 0 > > Pd 1.386398000 5.603063000 15.000000000 0 0 0 > > Pd 4.159195000 5.603063000 15.000000000 0 0 0 > > Pd 6.931992000 5.603063000 15.000000000 0 0 0 > > Pd -2.772797000 8.004375000 15.000000000 0 0 0 > > Pd 0.000000000 8.004375000 15.000000000 0 0 0 > > Pd 2.772797000 8.004375000 15.000000000 0 0 0 > > Pd 5.545594000 8.004375000 15.000000000 0 0 0 > > C 2.569581274 4.262015096 23.911043698 > > C 1.916693140 2.992142102 23.888676106 > > C 0.481232086 3.261641254 23.902443593 > > O 0.303341684 4.617992215 24.265783041 > > C 1.513628397 5.253724504 23.970352699 > > H 3.596662689 4.460196821 24.209001720 > > H 2.345491651 2.045541651 24.215478972 > > H -0.235852934 2.608065467 24.402826828 > > C 1.570447427 6.695203635 24.148240883 > > O 2.633688322 7.375338373 24.052603816 > > H 0.605783872 7.168661910 24.434508797 > > H 3.876825848 7.047254226 23.498555186 > > H 5.664056192 4.668696675 22.676035843 > > > > CONSTRAINTS > > 1 > > 'distance', 74, 76, 1.400 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > 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 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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