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 <[email protected]> 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 : [email protected] > > > > > Le 2 févr. 2019 à 01:47, Paolo Costa <[email protected]> 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 > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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