[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
>
>
>
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