[Pw_forum] Convergence problem in NEB

Nkosinathi Malaza nuttymalaza at gmail.com
Thu Jul 16 17:19:17 CEST 2015


Hi,

I also have a problem to relax a system of Al and H20, the system does not
finish it crashes. I have attached the output file. Please advise me further

Kind regards
N. Malaza

On Thu, Jul 16, 2015 at 3:32 PM, Junning Li <johnnyli4 at outlook.com> wrote:

> Dear All,
>      I met a problem of convergence in NEB calculation. The calculation
> ended in a quite beginning time saying one of the images didn't converged.
> The input and output files are attached.
>
>      The tail of the output file is follow:
>
> ---------------------------------------------------------------------------------
>
>
>      cpu =  0   tcpu =   5281.3    self-consistency for image   2
>
>      WARNING :  scf convergence NOT achieved on image   2
>
>      cleaning-up extrapolation files
>
>
>      NEB          :     1h31m CPU        1h40m WALL
>
>
>    This run was terminated on:   9:35: 9   9Jul2015
>
>
> =------------------------------------------------------------------------------=
>    JOB DONE.
>
> =------------------------------------------------------------------------------
>
> My input file content is following:
>
> --------------------------------------------------------------------------------
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>   restart_mode      = 'from_scratch'
>   string_method     = 'neb',
>   nstep_path        = 100,
>   ds                = 2.D0,
>   opt_scheme        = "broyden",
>   num_of_images     = 5,
>   k_max             = 0.3D0,
>   k_min             = 0.2D0,
>   CI_scheme         = "no-CI",
>   path_thr          = 0.1D0,
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
>   prefix         = c2c2_c2c1+h
>   outdir         = "./bin",
>   pseudo_dir     = "/public/pseudos_qe",
>   max_seconds=172500
> /
> &SYSTEM
>   ibrav                  = 0,
>   nat                    = 54,
>   ntyp                   = 4,
>   ecutwfc                = 34 ,
>   ecutrho                = 340 ,
>   occupations='smearing', smearing='mp', degauss=0.012
>   input_dft = 'rvv10'
> /
> &ELECTRONS
>   mixing_mode = 'local-TF'
>   conv_thr = 1.0e-8
>   mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al  26.9815385  Al.pbe-n-van.UPF
> Ni  58.6934     Ni.pbe-nd-rrkjus.UPF
> H   1.00794     H.pbe-rrkjus.UPF
> C    12.01115     C.pbe-rrkjus.UPF
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS (angstrom)
> Ni       6.321923530   3.649964250   4.935268420    0   0   0
> Ni       5.057538830   1.459985700   4.935268420    0   0   0
> Ni       3.793154120   3.649964250   4.935268420    0   0   0
> Ni       8.850692943   8.029921354   4.935268420    0   0   0
> Ni       7.586308243   5.839942804   4.935268420    0   0   0
> Ni       6.321923533   8.029921354   4.935268420    0   0   0
> Ni      11.379462356   3.649964250   4.935268420    0   0   0
> Ni      10.115077656   1.459985700   4.935268420    0   0   0
> Ni       8.850692946   3.649964250   4.935268420    0   0   0
> Ni      13.908231769   8.029921354   4.935268420    0   0   0
> Ni      12.643847069   5.839942804   4.935268420    0   0   0
> Ni      11.379462359   8.029921354   4.935268420    0   0   0
> Al       2.528769410   1.459985700   4.935268420    0   0   0
> Al       5.057538823   5.839942804   4.935268420    0   0   0
> Al       7.586308236   1.459985700   4.935268420    0   0   0
> Al      10.115077649   5.839942804   4.935268420    0   0   0
> Ni       1.276650472   0.746368013   8.979629393
> Ni      -0.002291088  -1.442656781   8.995866513
> Ni      -1.259856605   0.736080799   8.998058871
> Ni       3.800810766   2.200134027   6.955597149
> Ni       2.534692369   0.002785525   6.953019276
> Ni       1.262476016   2.201313447   6.954326877
> Ni       3.803040035   5.130781830   8.994425962
> Ni       2.538537151   2.932664491   8.978717542
> Ni       1.289845023   5.133477916   8.989765743
> Ni       6.324449755   6.568505941   6.982750055
> Ni       5.069162565   4.391717813   6.986081303
> Ni       3.789359903   6.580437255   6.972983638
> Ni       6.338110139   0.743714992   8.996188401
> Ni       5.083382614  -1.433503622   8.989914170
> Ni       3.801977887   0.747812786   8.979837699
> Ni       8.845233170   2.201885794   6.984006850
> Ni       7.589046261   0.000090173   6.974341609
> Ni       6.333330120   2.201281155   6.986505066
> Ni       8.895551399   5.148342272   9.190547319
> Ni       7.605817863   2.946065757   9.068710708
> Ni       6.343129087   5.128926385   9.068635484
> Ni      11.379677820   6.575782661   6.971323507
> Ni      10.090059085   4.391481888   6.998090700
> Ni       8.845127236   6.551379943   6.995711235
> Al       0.002320760   0.007045198   6.964486579
> Al       5.046632203   2.922942946   9.009133107
> Al       2.529105218   4.388348103   6.960234433
> Al       7.590243426   7.348434345   8.996514660
> Al       5.061457932   0.004475084   6.960318692
> Al      10.149414659   2.913932758   9.003530078
> Al       7.588149137   4.387211040   7.010532167
> Al      12.654789109   7.315230658   9.060272159
> C        8.735489639   5.099531693  11.226741059
> C        7.558051610   4.401411922  10.828538185
> H        9.576186850   4.535967955  11.629599855
> H        7.522429705   3.315126659  11.061522538
> H        8.650115069   6.117361652  11.605965160
> H        6.585410438   4.903223939  11.037275912
> LAST_IMAGE
> ATOMIC_POSITIONS (angstrom)
> Ni       6.321923530   3.649964250   4.935268420    0   0   0
> Ni       5.057538830   1.459985700   4.935268420    0   0   0
> Ni       3.793154120   3.649964250   4.935268420    0   0   0
> Ni       8.850692943   8.029921354   4.935268420    0   0   0
> Ni       7.586308243   5.839942804   4.935268420    0   0   0
> Ni       6.321923533   8.029921354   4.935268420    0   0   0
> Ni      11.379462356   3.649964250   4.935268420    0   0   0
> Ni      10.115077656   1.459985700   4.935268420    0   0   0
> Ni       8.850692946   3.649964250   4.935268420    0   0   0
> Ni      13.908231769   8.029921354   4.935268420    0   0   0
> Ni      12.643847069   5.839942804   4.935268420    0   0   0
> Ni      11.379462359   8.029921354   4.935268420    0   0   0
> Al       2.528769410   1.459985700   4.935268420    0   0   0
> Al       5.057538823   5.839942804   4.935268420    0   0   0
> Al       7.586308236   1.459985700   4.935268420    0   0   0
> Al      10.115077649   5.839942804   4.935268420    0   0   0
> Ni       1.299613009   0.729343045   8.973487915
> Ni       0.042668222  -1.452697892   9.059161275
> Ni      -1.232650972   0.706248526   8.978690508
> Ni       3.812974437   2.192486692   6.953612905
> Ni       2.542724553  -0.010559521   6.950733527
> Ni       1.275507917   2.189712931   6.951636103
> Ni       3.820900456   5.099898326   9.058473844
> Ni       2.557198249   2.917250364   8.972465164
> Ni       1.316645879   5.124564186   8.982242065
> Ni       6.333569310   6.553362185   6.985340606
> Ni       5.078145565   4.385350833   6.983065534
> Ni       3.811917842   6.570835194   6.984263869
> Ni       6.354414187   0.711714841   8.985700898
> Ni       5.107814169  -1.449465084   8.986433005
> Ni       3.818146748   0.729274423   8.974413246
> Ni       8.858789513   2.195831982   6.980052694
> Ni       7.604036801  -0.006441142   6.965245164
> Ni       6.350206415   2.203465853   6.993611172
> Ni       8.939204281   5.117902129   9.156754383
> Ni       7.630863065   2.894283540   9.070598880
> Ni       6.362667263   5.077489353   9.152021645
> Ni      11.400107012   6.573322376   6.965931016
> Ni      10.115723983   4.381974040   6.988613199
> Ni       8.863393932   6.545055799   6.995022670
> Al       0.014861479  -0.007284328   6.964627335
> Al       5.055933008   2.894730127   9.017744116
> Al       2.547972470   4.385872199   6.964403329
> Al       7.622477374   7.324693248   8.994399271
> Al       5.074783390  -0.001377500   6.957157418
> Al      10.172489367   2.902321932   9.000433335
> Al       7.605654322   4.385264463   7.008060741
> Al      12.679159749   7.298749906   9.065850421
> C        8.460275075   5.118978297  11.273983617
> C        7.582419702   4.370181702  10.481717082
> H        9.172673172   4.618371293  11.933150506
> H        7.537463847   3.264364222  10.813841070
> H        8.266622009   6.160322624  11.522100564
> H        5.084198241   5.850468857   9.929703951
> END_POSITIONS
> K_POINTS {automatic}
> 3 3 1 0 0 0
> CELL_PARAMETERS  angstrom
>     10.115077652    0.000000000    0.000000000
>      5.057538826    8.759914208    0.000000000
>      0.000000000    0.000000000   25.000000000
> END_ENGINE_INPUT
> END
> -------------------------------------------------------------------------
>
> I will be grateful if someone help me to go through the problem.
>
> Best regard,
>
> Johnny Li
> Department of Physics,
> Wuhan University,
> Hubei,
> China
>
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>
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