The value increases only for the second scf calculation

Asked by edwin on 2020-09-22

The value increases only for the second scf calculation. ( please see scf: 2)

Does this cause the calculation to not converge?

like below

Thank you

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        iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
   scf: 1 -92238.829921 -94013.784484 -94013.880662 0.708873 -1.661706107.900844
   scf: 2 4837015.254297 1534083.868271 1534083.858877154.895199-10.896988**********
   scf: 3 -121975.270528 -94882.323390 -94882.323997154.886560 -2.789505 19.193259
   scf: 4 -94887.966996 -94885.236881 -94885.239117 0.041212 -2.671024 16.787180
   scf: 5 -94858.052071 -94887.646271 -94887.683625 0.707699 -2.061125 17.023226
   scf: 6 -94878.887243 -94892.634527 -94892.658059 0.495193 -2.426770 8.811020
   scf: 7 -94880.764068 -94892.363741 -94892.404002 0.389264 -2.207986 10.912302
   scf: 8 -94826.507836 -94878.326970 -94878.354472 0.746206 -2.926232 26.986104
   scf: 9 -94897.350089 -94889.822172 -94889.864359 0.229932 -2.559906 17.339309
   scf: 10 -94894.129817 -94892.785970 -94892.815978 0.131075 -2.480402 12.154683
   scf: 11 -94851.074322 -94885.956962 -94886.009513 0.576116 -1.975158 18.488698
   scf: 12 -94885.830911 -94894.967678 -94894.998264 0.389411 -2.274974 7.722151
   scf: 13 -94896.305794 -94896.596191 -94896.643201 0.135336 -2.215765 3.143994
   scf: 14 -94893.903578 -94895.802166 -94895.850859 0.054080 -2.194418 5.731196
   scf: 15 -94891.818655 -94895.814386 -94895.851935 0.134953 -2.221477 6.252506
   scf: 16 -94897.289720 -94896.918815 -94896.966856 0.057174 -2.196479 2.315987
   scf: 17 -94897.131418 -94897.073382 -94897.122848 0.040856 -2.188189 1.399875
   scf: 18 -94897.117417 -94897.135315 -94897.184421 0.020044 -2.187361 1.260390
   scf: 19 -94897.184258 -94897.170574 -94897.220087 0.011545 -2.183796 0.588006
   scf: 20 -94897.194100 -94897.183770 -94897.233242 0.005458 -2.182117 0.431265
   scf: 21 -94897.202365 -94897.195776 -94897.245151 0.007642 -2.179318 0.277598
   scf: 22 -94897.209902 -94897.205622 -94897.254904 0.009705 -2.175492 0.240493
   scf: 23 -94897.212216 -94897.209227 -94897.258583 0.003000 -2.174970 0.227895
   scf: 24 -94897.212484 -94897.210905 -94897.260299 0.001687 -2.174337 0.220412
   scf: 25 -94897.218485 -94897.215050 -94897.264524 0.003734 -2.171669 0.195205
   scf: 26 -94897.217136 -94897.216105 -94897.265580 0.000525 -2.170944 0.187587
   scf: 27 -94897.230986 -94897.224933 -94897.274482 0.004888 -2.161338 0.132436
   scf: 28 -94897.227549 -94897.226362 -94897.275982 0.002492 -2.159306 0.071554
   scf: 29 -94897.227484 -94897.227042 -94897.276732 0.002778 -2.158142 0.062846
   scf: 30 -94897.226529 -94897.226902 -94897.276622 0.001813 -2.159384 0.066540
   scf: 31 -94897.227148 -94897.227030 -94897.276756 0.000449 -2.159228 0.064099
   scf: 32 -94897.228431 -94897.227903 -94897.277637 0.002275 -2.156352 0.034812
   scf: 33 -94897.228089 -94897.228006 -94897.277748 0.000416 -2.155453 0.034671
   scf: 34 -94897.228092 -94897.228068 -94897.277822 0.000791 -2.154792 0.035300
   scf: 35 -94897.228091 -94897.228079 -94897.277832 0.000021 -2.154835 0.034121
   scf: 36 -94897.228327 -94897.228234 -94897.277947 0.000394 -2.155581 0.009606
   scf: 37 -94897.228242 -94897.228238 -94897.277956 0.000118 -2.155429 0.010075
   scf: 38 -94897.228287 -94897.228266 -94897.277988 0.000464 -2.155072 0.009003
   scf: 39 -94897.228283 -94897.228274 -94897.277997 0.000134 -2.154986 0.008867
   scf: 40 -94897.228296 -94897.228285 -94897.278006 0.000164 -2.154925 0.008700
   scf: 41 -94897.228291 -94897.228289 -94897.278008 0.000029 -2.154919 0.008515
   scf: 42 -94897.228297 -94897.228293 -94897.278010 0.000054 -2.154908 0.007805
   scf: 43 -94897.228290 -94897.228291 -94897.278009 0.000048 -2.154903 0.007080
   scf: 44 -94897.228288 -94897.228290 -94897.278008 0.000019 -2.154897 0.006746
   scf: 45 -94897.228283 -94897.228286 -94897.278008 0.000063 -2.154866 0.006814
   scf: 46 -94897.228286 -94897.228286 -94897.278009 0.000030 -2.154837 0.006843
   scf: 47 -94897.228291 -94897.228288 -94897.278011 0.000169 -2.154708 0.006773
   scf: 48 -94897.228294 -94897.228291 -94897.278013 0.000055 -2.154667 0.006575
   scf: 49 -94897.228315 -94897.228304 -94897.278019 0.000142 -2.154562 0.005375
   scf: 50 -94897.228313 -94897.228309 -94897.278021 0.000056 -2.154534 0.004794
   scf: 51 -94897.228311 -94897.228310 -94897.278022 0.000034 -2.154538 0.004277
   scf: 52 -94897.228308 -94897.228309 -94897.278022 0.000030 -2.154551 0.004036
   scf: 53 -94897.228307 -94897.228308 -94897.278022 0.000037 -2.154562 0.003980
   scf: 54 -94897.228308 -94897.228308 -94897.278023 0.000017 -2.154561 0.003964
   scf: 55 -94897.228310 -94897.228309 -94897.278023 0.000044 -2.154540 0.003889
   scf: 56 -94897.228315 -94897.228312 -94897.278025 0.000080 -2.154476 0.003615
   scf: 57 -94897.228315 -94897.228314 -94897.278025 0.000036 -2.154436 0.003435
   scf: 58 -94897.228317 -94897.228315 -94897.278026 0.000025 -2.154389 0.003086
   scf: 59 -94897.228317 -94897.228316 -94897.278026 0.000019 -2.154360 0.002809
   scf: 60 -94897.228316 -94897.228316 -94897.278027 0.000032 -2.154331 0.002438
   scf: 61 -94897.228316 -94897.228316 -94897.278027 0.000015 -2.154328 0.002315
   scf: 62 -94897.228316 -94897.228316 -94897.278027 0.000020 -2.154337 0.002207
   scf: 63 -94897.228316 -94897.228316 -94897.278027 0.000011 -2.154351 0.002183
   scf: 64 -94897.228317 -94897.228316 -94897.278028 0.000019 -2.154366 0.002155
   scf: 65 -94897.228318 -94897.228317 -94897.278028 0.000015 -2.154372 0.002116
   scf: 66 -94897.228318 -94897.228318 -94897.278028 0.000015 -2.154373 0.002055
   scf: 67 -94897.228319 -94897.228318 -94897.278028 0.000007 -2.154368 0.001963
   scf: 68 -94897.228318 -94897.228318 -94897.278028 0.000010 -2.154363 0.001888
   scf: 69 -94897.228318 -94897.228318 -94897.278028 0.000015 -2.154356 0.001818
   scf: 70 -94897.228318 -94897.228318 -94897.278028 0.000008 -2.154353 0.001780
   scf: 71 -94897.228319 -94897.228318 -94897.278028 0.000015 -2.154348 0.001692
   scf: 72 -94897.228319 -94897.228319 -94897.278028 0.000012 -2.154346 0.001620
   scf: 73 -94897.228320 -94897.228319 -94897.278028 0.000016 -2.154345 0.001529
   scf: 74 -94897.228319 -94897.228319 -94897.278028 0.000006 -2.154345 0.001472
   scf: 75 -94897.228319 -94897.228319 -94897.278028 0.000016 -2.154345 0.001432
   scf: 76 -94897.228320 -94897.228319 -94897.278028 0.000007 -2.154344 0.001385
   scf: 77 -94897.228320 -94897.228320 -94897.278029 0.000009 -2.154342 0.001359
   scf: 78 -94897.228320 -94897.228320 -94897.278029 0.000003 -2.154341 0.001351
   scf: 79 -94897.228320 -94897.228320 -94897.278029 0.000010 -2.154338 0.001330
   scf: 80 -94897.228320 -94897.228320 -94897.278029 0.000004 -2.154336 0.001318
   scf: 81 -94897.228319 -94897.228320 -94897.278029 0.000004 -2.154332 0.001293
   scf: 82 -94897.228319 -94897.228319 -94897.278029 0.000007 -2.154327 0.001268
   scf: 83 -94897.228319 -94897.228319 -94897.278029 0.000013 -2.154319 0.001224
   scf: 84 -94897.228320 -94897.228319 -94897.278029 0.000008 -2.154313 0.001173
   scf: 85 -94897.228320 -94897.228320 -94897.278029 0.000011 -2.154308 0.001114
   scf: 86 -94897.228321 -94897.228320 -94897.278029 0.000012 -2.154306 0.001054
   scf: 87 -94897.228321 -94897.228321 -94897.278029 0.000008 -2.154306 0.001027
   scf: 88 -94897.228321 -94897.228321 -94897.278029 0.000006 -2.154308 0.001015
   scf: 89 -94897.228321 -94897.228321 -94897.278029 0.000002 -2.154309 0.001013
   scf: 90 -94897.228320 -94897.228321 -94897.278029 0.000008 -2.154309 0.001008
   scf: 91 -94897.228320 -94897.228320 -94897.278029 0.000005 -2.154307 0.

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2020-09-23
Last query:
2020-09-23
Last reply:
2020-09-22
Best Nick Papior (nickpapior) said : #1

This is a known problem. Sometimes it caused it to not converge, while other times it doesn't really matter.

You may look at the option DM.MixSCF1 and see if it helps turning this on.

edwin (yusu) said : #2

Thanks Nick Papior, that solved my question.