[QE-users] Convergence Problem
Paolo Giannozzi
p.giannozzi at gmail.com
Sat Feb 2 13:58:41 CET 2019
I would also decrease nstep: if something does not converge in a hundred
steps or so, it will never converge.
This kind of behavior typically indicates that there is a mismatch between
the forces and the energy (that is: the forces are not exactly the gradient
of the energy). The Tkatchenko-Scheffler method seems to have a similar
problem (see Issue #88: https://gitlab.com/QEF/q-e/issues/88). I would
first of all check whether DFT-D3 has a similar problem as well (e.g. by
removing it, or replacing it with DFT-D).
Possible solutions:
- find the origin of the mentioned discrepancy (good luck)
- increase convergence thresholds (it is likely that the code is
oscillating between two almost equal configurations)
- use a minimization algorithm based on energies only, or (more likely) on
forces only, such as damped dynamics
Paolo
On Sat, Feb 2, 2019 at 9:53 AM pboulet <pascal.boulet at univ-amu.fr> wrote:
> Hello,
>
> I would try to increase a little degauss, e.g. to 0.05.
> I would also decrease electron_maxstep to 250. It will change nothing to
> the convergence, but at least if it fails you will have gain time!
>
> HTH
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
> Director of the Madirel laboratory
> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
> Marseille - FRANCE
> Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
> Le 2 févr. 2019 à 01:47, Paolo Costa <paolo.costa85 at gmail.com> a écrit :
>
> Dear QE users,
>
> I am trying to optimize a cluster containing 85 palladium atoms.
> However it seems that the calculation enters in a loop and it does not
> converge, here the energy for each cycle:
> ! total energy = -27326.55422382 Ry
> ! total energy = -27327.06749227 Ry
> ! total energy = -27327.44742387 Ry
> ! total energy = -27327.76043984 Ry
> ! total energy = -27327.83241782 Ry
> ! total energy = -27327.84760427 Ry
> ! total energy = -27327.85426380 Ry
> ! total energy = -27327.85726693 Ry
> ! total energy = -27327.85858776 Ry
> ! total energy = -27327.85958983 Ry
> ! total energy = -27327.86039255 Ry
> ! total energy = -27327.86087175 Ry
> ! total energy = -27327.86115383 Ry
> ! total energy = -27327.86135810 Ry
> ! total energy = -27327.86152017 Ry
> ! total energy = -27327.86162682 Ry
> ! total energy = -27327.86171309 Ry
> ! total energy = -27327.86180281 Ry
> ! total energy = -27327.86188529 Ry
> ! total energy = -27327.86193621 Ry
> ! total energy = -27327.86196966 Ry
> ! total energy = -27327.86200675 Ry
> ! total energy = -27327.86203109 Ry
> ! total energy = -27327.86205804 Ry
> ! total energy = -27327.86207529 Ry
> ! total energy = -27327.86209972 Ry
> ! total energy = -27327.86211808 Ry
> ! total energy = -27327.86212653 Ry
> ! total energy = -27327.86213274 Ry
> ! total energy = -27327.86213618 Ry
> ! total energy = -27327.86214367 Ry
> ! total energy = -27327.86214649 Ry
> ! total energy = -27327.86215043 Ry
> ! total energy = -27327.86214971 Ry
> ! total energy = -27327.86214997 Ry
> ! total energy = -27327.86215111 Ry
> ! total energy = -27327.86215060 Ry
> ! total energy = -27327.86215121 Ry
> ! total energy = -27327.86215071 Ry
> ! total energy = -27327.86215091 Ry
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
> *! total energy = -27327.86215098 Ry*
> *! total energy = -27327.86215071 Ry*
> *! total energy = -27327.86215074 Ry*
>
> I would like to know how to solve the problem. In addition here my input
> file.
>
> Thanks in advance.
>
> &CONTROL
> calculation = "relax"
> prefix ='PdNP_85_LDA'
> forc_conv_thr = 1.0e-04
> max_seconds = 1.34369e+14
> nstep = 800
> pseudo_dir = "/home/pcosta/pseudo"
> verbosity ='high'
> disk_io ='none'
> tprnfor = .TRUE.
> tstress = .TRUE.
> /
>
> &SYSTEM
> a = 3.50000e+01
> degauss = 1.50000e-02
> ecutrho = 1.33000e+02
> ecutwfc = 3.2000e+01
> lda_plus_u = .FALSE.
> ibrav = 1
> nat = 85
> nspin = 1
> ntyp = 1
> occupations = "smearing"
> smearing = "gaussian"
> starting_magnetization(1) = 2.00000e-01
> vdw_corr = 'grimme-d3'
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-08
> diagonalization = "david"
> mixing_beta = 0.2
> electron_maxstep = 800
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
>
> &IONS
> ion_dynamics = "bfgs"
> trust_radius_min=1e-5
> /
>
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> Pd 106.42000 Pd.pz-n-kjpaw_psl.0.2.2.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Pd 15.776820 15.903080 18.073770
> Pd 13.861740 15.947890 16.372170
> Pd 15.426330 16.891080 14.607090
> Pd 17.339080 16.844820 16.311460
> Pd 18.903660 17.788010 14.546390
> Pd 19.237700 16.790950 18.028860
> Pd 20.816440 17.748340 16.229570
> Pd 17.689590 15.856780 19.778310
> Pd 16.975260 17.828530 12.847760
> Pd 18.570070 18.796940 11.026040
> Pd 20.500000 18.751390 12.742100
> Pd 22.364760 18.706220 14.403920
> Pd 19.600740 15.810070 21.482820
> Pd 21.206620 16.763870 19.717150
> Pd 22.748800 17.737590 17.835530
> Pd 24.322110 18.688150 16.053790
> Pd 11.886050 15.964270 14.712830
> Pd 13.491300 16.916240 12.952550
> Pd 15.004030 17.840610 11.205900
> Pd 16.545790 18.780840 9.431780
> Pd 10.275990 14.989220 16.543560
> Pd 12.269750 14.998870 18.133740
> Pd 14.170130 14.930450 19.899420
> Pd 16.138350 14.920080 21.533320
> Pd 18.056230 14.884320 23.208070
> Pd 14.812290 19.063690 13.385100
> Pd 16.379960 20.041440 11.613080
> Pd 18.303760 20.017670 13.301860
> Pd 16.728710 19.035300 15.082270
> Pd 18.648070 19.012670 16.763720
> Pd 15.156510 18.054700 16.859480
> Pd 17.076040 18.034690 18.532810
> Pd 13.234570 18.083640 15.155940
> Pd 20.227600 19.993890 14.990690
> Pd 22.151300 19.970120 16.679380
> Pd 20.570710 18.988560 18.452590
> Pd 18.987980 18.008990 20.217740
> Pd 11.679690 17.105560 16.939740
> Pd 13.591300 17.086050 18.604820
> Pd 15.497560 17.050130 20.317280
> Pd 17.401810 17.014340 22.027600
> Pd 14.353250 13.784050 17.521250
> Pd 12.421840 13.836590 15.841810
> Pd 13.994670 14.793240 14.062880
> Pd 15.935220 14.740470 15.750230
> Pd 17.500910 15.694120 13.975160
> Pd 17.872280 14.687800 17.434540
> Pd 19.429680 15.639620 15.658700
> Pd 16.284240 13.728290 19.210540
> Pd 15.567540 15.749910 12.283910
> Pd 17.140290 16.706510 10.505080
> Pd 19.073920 16.650450 12.197390
> Pd 20.999510 16.591890 13.891230
> Pd 18.226670 13.682240 20.878200
> Pd 19.776270 14.629820 19.109600
> Pd 21.374640 15.586780 17.349740
> Pd 22.970990 16.542650 15.591720
> Pd 17.813280 14.564160 11.809350
> Pd 16.272540 13.570020 13.595860
> Pd 14.725500 12.579240 15.366950
> Pd 18.215930 13.541560 15.273450
> Pd 16.666980 12.552890 17.036500
> Pd 19.760790 14.538960 13.480320
> Pd 21.688380 14.503850 15.165370
> Pd 20.145540 13.519610 16.919810
> Pd 18.618160 12.524270 18.720940
> Pd 12.824840 19.253220 17.422890
> Pd 14.389300 20.188650 15.625310
> Pd 15.937510 21.120970 13.823770
> Pd 16.330060 20.205960 17.306090
> Pd 17.870000 21.136320 15.503860
> Pd 14.759580 19.267480 19.108760
> Pd 16.705570 19.291080 20.772730
> Pd 18.237800 20.217270 18.977850
> Pd 19.818670 21.153740 17.191370
> Pd 18.518490 12.413770 12.842670
> Pd 16.923030 11.449920 14.609650
> Pd 18.863830 11.377970 16.278280
> Pd 20.420780 12.330080 14.518590
> Pd 15.802800 22.375450 16.028650
> Pd 14.249000 21.410550 17.831820
> Pd 16.203800 21.434420 19.485420
> Pd 17.719490 22.386670 17.690140
> Pd 15.573820 23.543960 18.485200
> Pd 19.033400 10.228370 14.054610
>
> --
> Paolo Costa, Ph.D.
> Postdoctoral Researcher
> Department of Chemistry and Biomolecular Sciences
> University of Ottawa
> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
> Room number: DRO 326 (D'Iorio Hall)
> _______________________________________________
> users mailing list
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>
>
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--
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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