The value increases only for the second scf calculation
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.
scf: 3 -121975.270528 -94882.323390 -94882.
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
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#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.
