[QE-users] scf not converge in neb.x caluculation

LEUNG Clarence liangxy123 at hotmail.com
Thu Mar 21 07:58:59 CET 2019


Dear QE users,

I want to calculate the mobility of  metal atom on surface bu neb.x. However, the image 9 is very difficult to converge. Could you please give me some advice.  The input file as follows:

Thanks.
LIANG XIongyi
City University of Hong Kong

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 30,
  ds                = 1.D0,
  opt_scheme        = "broyden",
  num_of_images     = 10,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  path_thr          = 0.05D0,

/
END_PATH_INPUT

BEGIN_ENGINE_INPUT
&CONTROL
  prefix='av-y',
  outdir='/home/qeuser/Clarence/phosphorene/v/d3/av/neb',
  pseudo_dir='/home/qeuser/SSSP_acc_PBE' ,
  verbosity='low',
  etot_conv_thr = 1.0D-5 ,
  forc_conv_thr = 6.0D-4 ,
  nstep = 200 ,
  wf_collect = .true. ,
  verbosity='low',
/
&SYSTEM
  ibrav=8,
  celldm(1)=25.0298004651d0, celldm(2)=1.3810663486d0, celldm(3)=1.8874762178d0,
  nat=65,
  ntyp=2,
  ecutwfc=50,
  ecutrho=500,
  input_dft='PBE',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.005 ,
  nspin = 2 ,
  starting_magnetization(1) = 0.5 ,
  vdw_corr = 'DFT-D3' ,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
  mixing_mode ='local-TF',
  electron_maxstep = 1000 ,
/
&IONS
/

ATOMIC_SPECIES
  P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
  V 50.941500d0 V_pbe_v1.uspp.F.UPF

K_POINTS {automatic}
  5 5 1 0 0 0

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {crystal}
P        0.062364056   0.146835680   0.461004179
P        0.187979850   0.227571721   0.458486567
P        0.187359072   0.023967396   0.547448145
P        0.062390271   0.105486489   0.546314111
P        0.062391562   0.397230966   0.452233415
P        0.187453676   0.479039381   0.452606421
P        0.189364962   0.278117380   0.541172586
P        0.062407749   0.357692419   0.537875656
P        0.062401956   0.644403307   0.461059945
P        0.188082333   0.725080248   0.462700469
P        0.188395810   0.514757114   0.539192335
P        0.062460702   0.595965919   0.543895751
P        0.062381001   0.895525242   0.463867650
P        0.186790459   0.977279845   0.463560403
P        0.187798718   0.768448197   0.547468271
P        0.062423049   0.849704828   0.548098847
P        0.312659868   0.146168383   0.460453461
P        0.437781276   0.227744221   0.458426404
P        0.437455901   0.023776880   0.547310817
P        0.312549613   0.105320407   0.545904997
P        0.312139598   0.397030501   0.450854221
P        0.438074098   0.477737365   0.445066729
P        0.439912044   0.279485733   0.540862256
P        0.314542445   0.359645859   0.537231792
P        0.314544837   0.644905805   0.460878636
P        0.434594009   0.730077067   0.459781958
P        0.448827043   0.514927416   0.532500900
P        0.317525398   0.592780735   0.543968174
P        0.311728367   0.896097058   0.463720553
P        0.436893865   0.977260819   0.463347579
P        0.437860024   0.769032959   0.545891816
P        0.312518709   0.850247622   0.547849195
P        0.562393332   0.146370379   0.460376779
P        0.686969347   0.227774704   0.458451805
P        0.687291897   0.023755188   0.547362489
P        0.562382204   0.105350763   0.545849427
P        0.562473269   0.396448431   0.443507308
P        0.686748477   0.477847993   0.445052781
P        0.684946773   0.279498604   0.540893439
P        0.562452036   0.365431435   0.533574680
P        0.562388294   0.651473527   0.453514755
P        0.690184909   0.730079028   0.459780328
P        0.676015132   0.514980165   0.532495771
P        0.562386005   0.604919173   0.537701074
P        0.562374845   0.896356486   0.463525401
P        0.687848329   0.977264329   0.463389247
P        0.686894465   0.769048044   0.545881597
P        0.562366018   0.850830890   0.547709669
P        0.812039406   0.146172639   0.460500457
P        0.936731753   0.227556339   0.458506445
P        0.937413894   0.023975028   0.547450256
P        0.812195810   0.105311249   0.545951465
P        0.812689390   0.397151038   0.450847120
P        0.937418545   0.479112680   0.452648391
P        0.935397084   0.278168840   0.541173905
P        0.810251826   0.359711909   0.537223718
P        0.810287195   0.644943491   0.460914925
P        0.936753166   0.725104783   0.462754832
P        0.936455552   0.514807673   0.539237217
P        0.807300389   0.592829495   0.544001475
P        0.813022989   0.896104987   0.463696223
P        0.937973444   0.977284048   0.463557949
P        0.937000660   0.768483060   0.547514207
P        0.812240625   0.850260753   0.547823269
V        0.562457425   0.460038104   0.589861636
LAST_IMAGE
ATOMIC_POSITIONS {crystal}
P        0.062445615   0.146456673   0.451477017
P        0.187505780   0.228300342   0.450996126
P        0.189411819   0.029049537   0.541552681
P        0.062449177   0.108536309   0.537537957
P        0.062447760   0.395196377   0.458733376
P        0.188131570   0.475920562   0.460828460
P        0.188374349   0.265401889   0.537271427
P        0.062442541   0.346561452   0.541532408
P        0.062445852   0.646720019   0.463330906
P        0.186881361   0.728456886   0.463846544
P        0.187786345   0.518231310   0.545890007
P        0.062453053   0.599463807   0.547113520
P        0.062449884   0.896772437   0.462088203
P        0.188068030   0.977403357   0.459227449
P        0.187407760   0.773919686   0.548121428
P        0.062451045   0.855509144   0.547403030
P        0.312157931   0.146197729   0.450100263
P        0.437962144   0.226895792   0.443334809
P        0.439781032   0.030364618   0.541401226
P        0.314537903   0.110579019   0.536930990
P        0.314516246   0.395673292   0.458770827
P        0.434514870   0.480945643   0.457958047
P        0.448849945   0.265612968   0.530384087
P        0.317545829   0.343415876   0.541814557
P        0.311882120   0.647337595   0.463336957
P        0.437025970   0.728486497   0.463886605
P        0.437893522   0.518734801   0.544383856
P        0.312565523   0.599936087   0.546984686
P        0.312792214   0.896123190   0.461534507
P        0.437703418   0.977802230   0.459342638
P        0.437537090   0.773854879   0.548208275
P        0.312529860   0.855396994   0.547005515
P        0.562445549   0.145582412   0.442645546
P        0.686938850   0.226884972   0.443352934
P        0.685108766   0.030376879   0.541401741
P        0.562439931   0.116211878   0.533161816
P        0.562454842   0.402446010   0.451051275
P        0.690383198   0.480958602   0.457954855
P        0.676029527   0.265601905   0.530394460
P        0.562442494   0.355543724   0.535081296
P        0.562448326   0.647583315   0.463280787
P        0.687873726   0.728484011   0.463890075
P        0.687007439   0.518737405   0.544382783
P        0.562448794   0.600455024   0.546972980
P        0.562448881   0.896623478   0.461579252
P        0.687191466   0.977803753   0.459347311
P        0.687350603   0.773851566   0.548211631
P        0.562445632   0.855549232   0.547048125
P        0.812742443   0.146187679   0.450102692
P        0.937382360   0.228298381   0.450991288
P        0.935497478   0.029039399   0.541554721
P        0.810375354   0.110570352   0.536929886
P        0.810378355   0.395682293   0.458771630
P        0.936769992   0.475925052   0.460830172
P        0.936505251   0.265408800   0.537265660
P        0.807335019   0.343422437   0.541813266
P        0.813017687   0.647336128   0.463349568
P        0.938011871   0.728458147   0.463853218
P        0.937122704   0.518229776   0.545892176
P        0.812342101   0.599934329   0.546995984
P        0.812096929   0.896122158   0.461548112
P        0.936825737   0.977397364   0.459230552
P        0.937491966   0.773921441   0.548127880
P        0.812360758   0.855393535   0.547018412
V        0.562433776   0.211933054   0.588349784
END_POSITIONS
END_ENGINE_INPUT
END




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190321/20e35895/attachment.html>


More information about the users mailing list