<div dir="ltr"><div dir="ltr"><div dir="ltr">Dear QE users,<div><br></div><div>I am trying to optimize a cluster containing 85 palladium atoms.</div><div>However it seems that the calculation enters in a loop and it does not converge, here the energy for each cycle:</div><div><div>!    total energy              =  -27326.55422382 Ry</div><div>!    total energy              =  -27327.06749227 Ry</div><div>!    total energy              =  -27327.44742387 Ry</div><div>!    total energy              =  -27327.76043984 Ry</div><div>!    total energy              =  -27327.83241782 Ry</div><div>!    total energy              =  -27327.84760427 Ry</div><div>!    total energy              =  -27327.85426380 Ry</div><div>!    total energy              =  -27327.85726693 Ry</div><div>!    total energy              =  -27327.85858776 Ry</div><div>!    total energy              =  -27327.85958983 Ry</div><div>!    total energy              =  -27327.86039255 Ry</div><div>!    total energy              =  -27327.86087175 Ry</div><div>!    total energy              =  -27327.86115383 Ry</div><div>!    total energy              =  -27327.86135810 Ry</div><div>!    total energy              =  -27327.86152017 Ry</div><div>!    total energy              =  -27327.86162682 Ry</div><div>!    total energy              =  -27327.86171309 Ry</div><div>!    total energy              =  -27327.86180281 Ry</div><div>!    total energy              =  -27327.86188529 Ry</div><div>!    total energy              =  -27327.86193621 Ry</div><div>!    total energy              =  -27327.86196966 Ry</div><div>!    total energy              =  -27327.86200675 Ry</div><div>!    total energy              =  -27327.86203109 Ry</div><div>!    total energy              =  -27327.86205804 Ry</div><div>!    total energy              =  -27327.86207529 Ry</div><div>!    total energy              =  -27327.86209972 Ry</div><div>!    total energy              =  -27327.86211808 Ry</div><div>!    total energy              =  -27327.86212653 Ry</div><div>!    total energy              =  -27327.86213274 Ry</div><div>!    total energy              =  -27327.86213618 Ry</div><div>!    total energy              =  -27327.86214367 Ry</div><div>!    total energy              =  -27327.86214649 Ry</div><div>!    total energy              =  -27327.86215043 Ry</div><div>!    total energy              =  -27327.86214971 Ry</div><div>!    total energy              =  -27327.86214997 Ry</div><div>!    total energy              =  -27327.86215111 Ry</div><div>!    total energy              =  -27327.86215060 Ry</div><div>!    total energy              =  -27327.86215121 Ry</div><div>!    total energy              =  -27327.86215071 Ry</div><div>!    total energy              =  -27327.86215091 Ry</div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><u>!    total energy              =  -27327.86215098 Ry</u></div><div><u>!    total energy              =  -27327.86215071 Ry</u></div><div><u>!    total energy              =  -27327.86215074 Ry</u></div><div><br></div><div>I would like to know how to solve the problem. In addition here my input file.</div><div><br></div><div>Thanks in advance.</div><div><div><br></div><div>&CONTROL</div><div>     calculation   = "relax"</div><div>prefix ='PdNP_85_LDA'</div><div>    forc_conv_thr =  1.0e-04</div><div>    max_seconds   =  1.34369e+14</div><div>    nstep         = 800</div><div>    pseudo_dir    = "/home/pcosta/pseudo"</div><div><span style="white-space:pre">        </span>verbosity     ='high'</div><div>disk_io ='none'</div><div>    tprnfor       = .TRUE.</div><div>    tstress       = .TRUE.</div><div>/</div><div><br></div><div>&SYSTEM</div><div>    a     =  3.50000e+01</div><div>    degauss                   =  1.50000e-02</div><div>    ecutrho                   =  1.33000e+02</div><div>    ecutwfc                   =  3.2000e+01</div><div>    lda_plus_u                = .FALSE.</div><div>    ibrav                     = 1</div><div>    nat                       = 85</div><div>    nspin                     = 1</div><div>    ntyp                      = 1</div><div>    occupations               = "smearing"</div><div>    smearing                  = "gaussian"</div><div>    starting_magnetization(1) =  2.00000e-01</div><div>    vdw_corr                  = 'grimme-d3'</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>    conv_thr         =  1.00000e-08</div><div>    diagonalization  = "david"</div><div>    mixing_beta      = 0.2</div><div>    electron_maxstep = 800</div><div>    startingpot      = "atomic"</div><div>    startingwfc      = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div>    ion_dynamics = "bfgs"</div><div><span style="white-space:pre">      </span>trust_radius_min=1e-5</div><div>/</div><div><br></div><div>K_POINTS {gamma}</div><div><br></div><div>ATOMIC_SPECIES</div><div>Pd    106.42000  Pd.pz-n-kjpaw_psl.0.2.2.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Pd     15.776820  15.903080  18.073770</div><div>Pd     13.861740  15.947890  16.372170</div><div>Pd     15.426330  16.891080  14.607090</div><div>Pd     17.339080  16.844820  16.311460</div><div>Pd     18.903660  17.788010  14.546390</div><div>Pd     19.237700  16.790950  18.028860</div><div>Pd     20.816440  17.748340  16.229570</div><div>Pd     17.689590  15.856780  19.778310</div><div>Pd     16.975260  17.828530  12.847760</div><div>Pd     18.570070  18.796940  11.026040</div><div>Pd     20.500000  18.751390  12.742100</div><div>Pd     22.364760  18.706220  14.403920</div><div>Pd     19.600740  15.810070  21.482820</div><div>Pd     21.206620  16.763870  19.717150</div><div>Pd     22.748800  17.737590  17.835530</div><div>Pd     24.322110  18.688150  16.053790</div><div>Pd     11.886050  15.964270  14.712830</div><div>Pd     13.491300  16.916240  12.952550</div><div>Pd     15.004030  17.840610  11.205900</div><div>Pd     16.545790  18.780840   9.431780</div><div>Pd     10.275990  14.989220  16.543560</div><div>Pd     12.269750  14.998870  18.133740</div><div>Pd     14.170130  14.930450  19.899420</div><div>Pd     16.138350  14.920080  21.533320</div><div>Pd     18.056230  14.884320  23.208070</div><div>Pd     14.812290  19.063690  13.385100</div><div>Pd     16.379960  20.041440  11.613080</div><div>Pd     18.303760  20.017670  13.301860</div><div>Pd     16.728710  19.035300  15.082270</div><div>Pd     18.648070  19.012670  16.763720</div><div>Pd     15.156510  18.054700  16.859480</div><div>Pd     17.076040  18.034690  18.532810</div><div>Pd     13.234570  18.083640  15.155940</div><div>Pd     20.227600  19.993890  14.990690</div><div>Pd     22.151300  19.970120  16.679380</div><div>Pd     20.570710  18.988560  18.452590</div><div>Pd     18.987980  18.008990  20.217740</div><div>Pd     11.679690  17.105560  16.939740</div><div>Pd     13.591300  17.086050  18.604820</div><div>Pd     15.497560  17.050130  20.317280</div><div>Pd     17.401810  17.014340  22.027600</div><div>Pd     14.353250  13.784050  17.521250</div><div>Pd     12.421840  13.836590  15.841810</div><div>Pd     13.994670  14.793240  14.062880</div><div>Pd     15.935220  14.740470  15.750230</div><div>Pd     17.500910  15.694120  13.975160</div><div>Pd     17.872280  14.687800  17.434540</div><div>Pd     19.429680  15.639620  15.658700</div><div>Pd     16.284240  13.728290  19.210540</div><div>Pd     15.567540  15.749910  12.283910</div><div>Pd     17.140290  16.706510  10.505080</div><div>Pd     19.073920  16.650450  12.197390</div><div>Pd     20.999510  16.591890  13.891230</div><div>Pd     18.226670  13.682240  20.878200</div><div>Pd     19.776270  14.629820  19.109600</div><div>Pd     21.374640  15.586780  17.349740</div><div>Pd     22.970990  16.542650  15.591720</div><div>Pd     17.813280  14.564160  11.809350</div><div>Pd     16.272540  13.570020  13.595860</div><div>Pd     14.725500  12.579240  15.366950</div><div>Pd     18.215930  13.541560  15.273450</div><div>Pd     16.666980  12.552890  17.036500</div><div>Pd     19.760790  14.538960  13.480320</div><div>Pd     21.688380  14.503850  15.165370</div><div>Pd     20.145540  13.519610  16.919810</div><div>Pd     18.618160  12.524270  18.720940</div><div>Pd     12.824840  19.253220  17.422890</div><div>Pd     14.389300  20.188650  15.625310</div><div>Pd     15.937510  21.120970  13.823770</div><div>Pd     16.330060  20.205960  17.306090</div><div>Pd     17.870000  21.136320  15.503860</div><div>Pd     14.759580  19.267480  19.108760</div><div>Pd     16.705570  19.291080  20.772730</div><div>Pd     18.237800  20.217270  18.977850</div><div>Pd     19.818670  21.153740  17.191370</div><div>Pd     18.518490  12.413770  12.842670</div><div>Pd     16.923030  11.449920  14.609650</div><div>Pd     18.863830  11.377970  16.278280</div><div>Pd     20.420780  12.330080  14.518590</div><div>Pd     15.802800  22.375450  16.028650</div><div>Pd     14.249000  21.410550  17.831820</div><div>Pd     16.203800  21.434420  19.485420</div><div>Pd     17.719490  22.386670  17.690140</div><div>Pd     15.573820  23.543960  18.485200</div><div>Pd     19.033400  10.228370  14.054610</div></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div></div></div></div></div>