[QE-users] Convergence Problem

Paolo Costa paolo.costa85 at gmail.com
Sat Feb 2 01:47:47 CET 2019


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)
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