[QE-users] Problem with constraint optimization
Paolo Giannozzi
p.giannozzi at gmail.com
Mon Aug 16 20:51:49 CEST 2021
May anybody provide an example of constraint usage that runs quickly?
Paolo
On Mon, Aug 16, 2021 at 10:03 AM Levin Rojas, Natalia <
natalia.levin at cec.mpg.de> 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
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--
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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