Dear Paolo and Pascal, thanks a lot for your advices. I will let you know if it worked.
Paolo Il giorno sab 2 feb 2019 alle ore 07:59 Paolo Giannozzi < p.gianno...@gmail.com> ha scritto: > 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.bou...@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.bou...@univ-amu.fr >> >> >> >> >> Le 2 févr. 2019 à 01:47, Paolo Costa <paolo.cost...@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 >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> 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 > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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)
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