[QE-users] SCF convergence for a large system size

Manu Hegde mhegde at sfu.ca
Mon Jun 17 19:16:03 CEST 2019


Hi,
I do not know much about your system, i could see you are using
inputdft='PBE', i do not think it is required. If you read the manual
carefully it is written that 'use with carefully, if you know what you
are doing'.
I could see you are using different PP for Oxygen try to use same PPs. That
might help, i am not sure.
May be you could get better feedback from experts.
Manu

On Mon, Jun 17, 2019 at 9:46 AM Vidushi Sharma <
vidushi.sharma at stonybrook.edu> wrote:

> Hi,
>
> I am new to using Quantum Espresso and I have a question about the
> convergence of a single point calculation ('scf') for a big system. The
> system is not complicated at all -- just has one NaCl with 96 H_{2}O
> molecules, but the box size itself has to be of the order of 15 Ang, and
> this is not easy to converge. I have included my input file and the names
> of the pseudopotentials I use from the set provided on the QE page -- any
> suggestions to help the system converge are welcome! So far I have already
> looked at ample of questions posted by people facing convergence issues but
> nothing has improved the situation, and I have tested convergence on *smaller
> sized* boxes and that seems to work fine with the given pseudopotentials
> and other input parameters.
>
> <nacl96h2o.in>
>  &control
>     calculation = 'scf',
>     prefix = 'nacl_bh20',
>     outdir = './tmp/'
>     pseudo_dir = './pseudo/'
>  /
>  &system
>     ibrav =  0,
>     celldm(1) = 2.7161,
>     nat =  290,
>     ntyp = 4,
>     ecutwfc = 30,
>     ecutrho = 300,
>     input_dft = 'pbe'
>  /
>  &electrons
>     electron_maxstep = 500
>     mixing_beta = 0.1
>  /
> CELL_PARAMETERS cubic
> 10.0  0.0  0.0
>  0.0 10.0  0.0
>  0.0  0.0 10.0
>
> ATOMIC_SPECIES
>  H  1.008   H.pbe-kjpaw_psl.1.0.0.UPF
>  O  15.999  O.pbe-n-rrkjus_psl.1.0.0.UPF
>  Na 22.990  Na.pbe-spn-kjpaw_psl.1.0.0.UPF
>  Cl 35.453  Cl.pbe-n-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS (angstrom)
>  Na      4.867210    6.569511    3.191487
>  Cl      3.022620    6.024626    3.739746
>  H       4.927055   10.441872   10.973286
>  O       5.265258   11.309878   11.237590
>  O       4.017527   10.622927   10.687648
>  H      10.513380   12.871681    6.303561
>  O      10.299966   13.812005    6.240642
>  O       9.894495   12.512459    6.936896
>  H       9.703393    1.257187    5.788580
>  O       9.038896    1.890310    6.079435
>  O      10.285630    1.775452    5.225542
>  H      13.566921   11.356925   11.825488
>  O      12.924065   12.026841   11.564094
>  O      13.781250   10.904109   10.994968
>  H      10.242246   12.399511    3.642226
>  O      10.066306   12.118387    4.538761
>  O       9.555536   13.037468    3.451166
>  H       5.829184    8.701401    2.767993
>  O       6.729539    9.014773    2.761105
>  O       5.386785    9.232181    2.090447
>  H      11.091427    3.643833   10.607679
>  O      11.811736    4.275171   10.644902
>  O      11.335723    2.981156   11.264805
>  H       9.454174    9.724098   11.479173
>  O       8.691027   10.116981   11.907536
>  O      10.214669   10.182383   11.840996
>  H       4.987285   14.324963    2.598627
>  O       4.164732    0.116950    3.044210
>  O       4.734860   13.960167    1.751422
>  H      11.168902    1.973517   13.167202
>  O      11.713195    2.466000   13.815669
>  O      11.141319    1.075927   13.519426
>  H       5.117969    2.634384    2.298544
>  O       5.233954    1.711059    2.548705
>  O       6.006517    2.987438    2.263779
>  H       2.310572    7.428690   11.436984
>  O       1.479980    6.953150   11.520516
>  O       2.994438    6.771515   11.589829
>  H      10.442356    9.367202    4.517214
>  O      10.435523    9.843960    3.688311
>  O       9.516179    9.363463    4.811819
>  H       7.385970    1.426864   11.920237
>  O       7.933397    1.724601   12.655179
>  O       8.025128    1.093024   11.291179
>  H       1.020593    2.001328   10.016276
>  O       1.185432    2.127692   10.941944
>  O       1.686152    1.378979    9.732610
>  H      13.782330    3.290728    5.058812
>  O      13.840035    2.871929    5.932143
>  O      14.368339    2.769240    4.517663
>  H      10.505698   10.102401    1.756034
>  O      11.122516   10.281291    1.048208
>  O      10.165230   10.961529    1.992476
>  H       8.300607    5.454676   13.829578
>  O       9.130585    5.611865   14.271766
>  O       8.529094    5.384478   12.896466
>  H       8.127639    5.739223    8.596007
>  O       7.865767    6.662846    8.631549
>  O       8.449893    5.573423    9.491189
>  H       3.199780   10.559924    4.401587
>  O       2.586694   10.215005    3.735467
>  O       3.249385    9.885630    5.080991
>  H       5.713466   11.322698    4.713134
>  O       4.914592   11.026943    4.320960
>  O       5.830766   12.191497    4.342987
>  H       0.385969   12.163029    1.301139
>  O       0.346916   13.114277    1.243542
>  O      14.188198   11.950198    2.049644
>  H      13.011027    2.643821    0.842728
>  O      12.754584    2.331435    1.708804
>  O      13.640876    1.988495    0.519065
>  H       6.931294    9.346607   13.782798
>  O       6.354101    8.621786   13.489437
>  O       7.440681    8.973331    0.124115
>  H      12.433086    8.971692    6.683760
>  O      12.150275    8.306837    7.313441
>  O      11.645473    9.141284    6.152326
>  H      13.055595   12.091450    7.048727
>  O      13.466587   12.922496    7.308617
>  O      12.197462   12.343484    6.653975
>  H       0.116658    4.687688    1.679807
>  O      13.818174    4.056432    1.403838
>  O       0.389399    4.404455    2.551999
>  H       2.810947   10.512739    1.219633
>  O       2.029966   11.078473    1.299794
>  O       2.625997    9.935129    0.494591
>  H      13.692304    1.772216    7.294778
>  O      12.740134    1.931271    7.375310
>  O      14.093933    2.452758    7.849110
>  H       3.756586    1.852312    6.287004
>  O       4.661857    1.858215    5.988074
>  O       3.296722    1.396284    5.591416
>  H       5.013538    3.351031   11.806268
>  O       5.667354    2.646508   11.788579
>  O       4.536437    3.271915   10.985177
>  H       6.120018    4.506023    7.273240
>  O       5.428645    4.458205    7.944853
>  O       6.908423    4.868345    7.731643
>  H      10.564147    5.914150    0.851846
>  O      11.297190    6.391602    0.500389
>  O      10.761905    5.757775    1.769700
>  H       4.209058   12.791475    0.280627
>  O       3.605348   12.787683   13.898476
>  O       3.983161   11.999365    0.761822
>  H       6.781484   12.022692   13.963930
>  O       6.727285   11.066180   13.867317
>  O       5.869490   12.310230   14.071349
>  H       6.310932   13.150393   11.440921
>  O       6.431318   14.095211   11.464492
>  O       6.400192   12.859149   12.360045
>  H       1.980944   12.252419    6.107114
>  O       2.202650   11.602418    5.442023
>  O       1.077861   12.048021    6.346127
>  H       4.690337    6.089800   11.822453
>  O       5.360804    6.388037   11.213363
>  O       4.891455    5.153594   11.979456
>  H      11.083520    6.389237    3.367335
>  O      11.996878    6.127900    3.534797
>  O      11.003236    7.259621    3.742246
>  H      13.274863   11.046655    3.193857
>  O       12.579058   11.676604    3.333482
>  O      13.260408   10.466810    3.952280
>  H       8.872945    5.047963   11.111122
>  O       9.230930    5.937410   10.954740
>  O       9.542287    4.442152   10.794840
>  H       0.451212    7.710015    1.416153
>  O       0.683966    6.830906    1.655804
>  O       1.143971    7.978834    0.816618
>  H       8.444275    2.671614   14.296021
>  O       9.288997    2.441563   13.910468
>  O       8.280653    3.569879   14.014529
>  H       6.459516    6.860116    5.230569
>  O       6.123324    6.315491    5.953433
>  O       7.292196    6.445562    4.990060
>  H      14.253197    0.322980    0.589961
>  O       0.395995    0.482805   14.172782
>  O      13.396323    0.015569    0.261483
>  H       7.925063   14.078269    3.552169
>  O       7.269108    0.308592    3.153432
>  O       8.154069    0.131098    4.376061
>  H       8.959624   13.215240   10.765021
>  O       8.047759   13.057036   10.980113
>  O       9.021536   13.063602    9.819968
>  H       3.066014    0.653318    9.085639
>  O       3.506412    1.320280    8.541030
>  O       3.448989   14.215855    8.803568
>  H       8.445248    8.287719    1.334805
>  O       9.105063    7.753954    0.856524
>  O       8.917019    9.097561    1.566098
>  H      11.429143    2.335868    3.858027
>  O      11.675925    1.442362    3.574269
>  O      12.204733    2.644049    4.338440
>  H      13.354510    5.966928    9.874683
>  O      13.789329    5.820085   10.731269
>  O      13.884401    5.448158    9.250328
>  H      13.748491   10.353042    9.211821
>  O      13.324978   10.857040    8.523345
>  O      14.101161    9.588461    8.766131
>  H       3.569789    1.883910   13.653641
>  O       4.064447    2.282077   12.941204
>  O       4.090613    2.054684    0.049521
>  H      11.140485    1.957873    8.592517
>  O      10.443164    2.320496    8.038523
>  O      11.142660    2.524443    9.369447
>  H       2.465981   11.089071    9.939744
>  O       1.618936   10.936876    9.509961
>  O       2.898414   11.751751    9.376324
>  H       2.335577    8.432626   14.074842
>  O       3.095595    7.882333   14.228272
>  O       2.286556    8.545374   13.118974
>  H       1.276355    0.663073   12.705923
>  O       2.068326    1.134119   12.953695
>  O       1.600297   14.199693   12.366240
>  H      11.438586   13.195259   11.730789
>  O      11.939166   13.662581   11.047674
>  O      10.536523   13.153140   11.379754
>  H       7.543757    9.464864    4.924522
>  O       6.948121   10.200637    4.798178
>  O       6.985251    8.693839    5.014859
>  H       0.089816    5.866065   12.280984
>  O      13.963163    6.340195   12.949559
>  O       0.470776    5.096317   12.734193
>  H       0.784890    1.259950    3.393559
>  O       0.350970    0.924577    2.612637
>  O       1.351487    1.961401    3.062714
>  H       1.355084    3.814694   13.615672
>  O       2.227064    3.454467   13.747785
>  O       1.063317    4.074885    0.124062
>  H       3.626148   12.687697    8.037170
>  O       3.026220   12.319487    7.379165
>  O       4.487389   12.347781    7.775430
>  H       7.873957    2.652922    2.595999
>  O       8.034399    3.541204    2.934007
>  O       8.363971    2.618829    1.765769
>  H       6.230319    7.883032   10.181265
>  O       5.735556    8.612376   10.530609
>  O       6.683240    8.241272    9.425185
>  H       2.407346    4.210697    7.030739
>  O       2.848246    3.491015    6.558082
>  O       2.295683    4.904306    6.367323
>  H       3.671794    8.139713    6.036689
>  O       4.271273    7.697943    6.659497
>  O       3.584450    7.521915    5.321453
>  H       8.829549   13.412907    0.585991
>  O       8.592220   14.102131    1.206679
>  O       7.998748   12.980611    0.383450
>  H       2.443830   12.538891   12.560835
>  O       1.575220   12.173028   12.648057
>  O       2.678483   12.409693   11.646485
>  H       0.534107   13.873962    8.287769
>  O       0.022520    0.274723    8.024468
>  O       1.442664   14.139814    8.191882
>  H       0.364690    9.744231    6.043366
>  O      13.797970    9.587365    6.128301
>  O       0.547946    9.542747    5.124702
>  H       9.565251    3.827275    7.247780
>  O      10.415887    4.268975    7.389913
>  O       8.938873    4.384416    7.698194
>  H      13.540610    6.144147    4.940110
>  O      13.786015    5.241364    5.152882
>  O      14.177865    6.664019    5.439124
>  H       6.483650    6.233767    1.404497
>  O       7.051697    6.982300    1.600908
>  O       7.059132    5.596429    0.995926
>  H       3.592029    7.510042    9.040455
>  O       4.389035    7.569923    9.560856
>  O       2.901807    7.889327    9.590652
>  H       1.140225    7.185179    6.958092
>  O       0.898785    8.105436    6.823741
>  O       2.076957    7.150791    6.801894
>  H      12.776424    7.353301   13.990676
>  O      12.813274    8.268671   13.760081
>  O      13.385771    7.254497    0.355907
>  H      12.185343   14.216578    2.763006
>  O      11.973102   14.101034    1.836881
>  O      11.530400   13.718416    3.242987
>  H      12.590676    0.081501    9.871654
>  O      12.183736    0.685923    9.248364
>  O      13.514462    0.340792    9.885274
>  H      10.529125    7.165842   10.860387
>  O      10.780397    7.181242    9.935563
>  O      10.292923    8.067736   11.059361
>  H       9.542964    9.265963    8.778407
>  O       9.655647    9.599469    9.660658
>  O     10.309278    8.716008    8.623187
>  H      12.602271   10.172732   14.171242
>  O      12.548670   10.660947   13.362317
>  O      13.376187   10.533582    0.248283
>  H       2.382078    3.112711    2.361329
>  O       2.319961    3.996877    2.712884
>  O       3.309781    2.893447    2.471644
>  H       0.187558    4.340477    8.250686
>  O       0.976324    4.352700    7.700495
>  O       0.325105    3.592681    8.832424
>  H      11.659327   13.588808    0.140072
>  O      10.701608   13.548170    0.199567
>  O      11.868008   13.242048   13.640385
>  H       8.818772   11.915113    8.170347
>  O       9.160246   11.026199    8.156220
>  O       7.876547   11.825312    7.972383
>  H       6.953861    2.263551    5.723934
>  O       7.336427    2.562735    4.895815
>  O       6.885956    3.060728    6.255275
>  H      11.442463    7.477512    8.438407
>  O      12.075532    7.198556    9.069157
>  O      11.189573    6.672282    7.958267
>  H       5.984810   11.452681    7.625950
>  O       5.728554   10.574700    7.945014
>  O       5.752343   11.454954    6.692076
>  H       8.931983    5.294554    4.433915
>  O       9.734654    5.707683    4.109957
>  O       9.238577    4.639954    5.081587
>  H      11.828368    5.378873    6.956136
>  O      12.465835    4.970816    7.538112
>  O      12.336737    5.609106    6.175822
>  H       7.301143    8.610338    7.491834
>  O       8.019254    8.945782    8.007879
>  O       7.554967    8.781518    6.582434
>  H       2.741984    0.009479    4.583960
>  O       2.325315   13.652372    5.050994
>  O       1.999228    0.437728    4.150440
>  H       4.078126    4.480106    9.256640
>  O       3.532034    4.273291    8.466345
>  O       3.819014    5.370796    9.487585
>  H       4.777059    7.388148   14.094417
>  O       4.798602    6.900684   13.257178
>  O       5.480806    6.997436    0.231650
>  H       1.009654    8.870862    3.650558
>  O       0.610210    8.418493    2.883665
>  O       1.631243    8.220421    4.008205
>
>
> Thank you
> Regards,
>
> Vidushi Sharma
> PhD student, Computational Condensed Matter Physics,
> Stony Brook University,
> NY-11780
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190617/40bdaea8/attachment.html>


More information about the users mailing list