[QE-users] Convergence Problem
Paolo Costa
paolo.costa85 at gmail.com
Sat Feb 2 17:08:45 CET 2019
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.giannozzi at 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.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
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> _______________________________________________
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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
>
> _______________________________________________
> users mailing list
> users at 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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