element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 15:05:13 193.528918 1503.949927 BFGS: 1 15:05:14 24.393513 370.487193 BFGS: 2 15:05:14 15.919518 314.176557 BFGS: 3 15:05:14 4.616853 234.180407 BFGS: 4 15:05:14 -5.620853 156.676471 BFGS: 5 15:05:14 -13.076101 94.337551 BFGS: 6 15:05:15 -17.755954 48.018829 BFGS: 7 15:05:15 -19.952217 17.888468 BFGS: 8 15:05:15 -20.435899 5.995730 BFGS: 9 15:05:15 -20.535617 1.116642 BFGS: 10 15:05:15 -20.576815 1.041379 BFGS: 11 15:05:16 -20.640650 2.764613 BFGS: 12 15:05:16 -20.709288 3.971038 BFGS: 13 15:05:16 -20.782331 4.935797 BFGS: 14 15:05:16 -20.867099 5.655495 BFGS: 15 15:05:17 -20.971487 6.128611 BFGS: 16 15:05:17 -21.096315 6.401776 BFGS: 17 15:05:17 -21.244826 6.504599 BFGS: 18 15:05:17 -21.419724 6.439594 BFGS: 19 15:05:18 -21.619782 6.242485 BFGS: 20 15:05:18 -21.845475 5.929490 BFGS: 21 15:05:18 -22.097010 5.515289 BFGS: 22 15:05:18 -22.374431 5.013843 BFGS: 23 15:05:18 -22.677713 4.439079 BFGS: 24 15:05:19 -23.006855 3.805331 BFGS: 25 15:05:19 -23.361991 3.724976 BFGS: 26 15:05:19 -23.743497 3.696487 BFGS: 27 15:05:19 -24.152112 3.945611 BFGS: 28 15:05:20 -24.590521 4.340047 BFGS: 29 15:05:20 -25.066318 4.884007 BFGS: 30 15:05:20 -25.574072 5.370079 BFGS: 31 15:05:20 -26.118096 5.903448 BFGS: 32 15:05:21 -26.702393 6.489194 BFGS: 33 15:05:21 -27.331730 7.133361 BFGS: 34 15:05:21 -28.011638 7.843081 BFGS: 35 15:05:21 -28.748408 8.626682 BFGS: 36 15:05:22 -29.551018 9.673649 BFGS: 37 15:05:22 -30.434850 10.693992 BFGS: 38 15:05:22 -31.408084 11.827879 BFGS: 39 15:05:23 -32.496383 13.061187 BFGS: 40 15:05:23 -33.697144 14.443021 BFGS: 41 15:05:24 -35.009640 15.981711 BFGS: 42 15:05:24 -36.469096 18.110674 BFGS: 43 15:05:25 -38.054953 20.080264 BFGS: 44 15:05:25 -39.810836 22.305167 BFGS: 45 15:05:25 -41.756072 24.822120 BFGS: 46 15:05:26 -43.903144 27.665274 BFGS: 47 15:05:26 -46.277764 30.887360 BFGS: 48 15:05:27 -48.912425 34.861894 BFGS: 49 15:05:27 -51.849058 39.080096 BFGS: 50 15:05:28 -55.114667 44.112707 BFGS: 51 15:05:29 -58.769537 49.861694 BFGS: 52 15:05:29 -62.857450 56.340865 BFGS: 53 15:05:30 -67.459222 64.009966 BFGS: 54 15:05:31 -72.650451 73.082549 BFGS: 55 15:05:31 -78.614611 83.616409 BFGS: 56 15:05:32 -85.348224 96.291432 BFGS: 57 15:05:33 -93.167469 111.654484 BFGS: 58 15:05:34 -102.391135 129.590167 BFGS: 59 15:05:35 -112.862217 151.235835 BFGS: 60 15:05:35 -125.850896 176.689363 BFGS: 61 15:05:36 -139.396389 203.383138 BFGS: 62 15:05:38 -156.438057 233.335739 BFGS: 63 15:05:39 -172.209786 253.196174 BFGS: 64 15:05:40 -187.049587 249.839199 BFGS: 65 15:05:41 -201.093653 186.650094 BFGS: 66 15:05:42 -211.745169 100.749204 BFGS: 67 15:05:43 -221.724325 200.224097 BFGS: 68 15:05:44 -232.342475 297.123459 BFGS: 69 15:05:46 -243.387072 376.568534 BFGS: 70 15:05:47 -254.581343 446.198519 BFGS: 71 15:05:48 -265.634631 504.479439 BFGS: 72 15:05:50 -276.167193 549.003092 BFGS: 73 15:05:51 -285.798311 570.717761 BFGS: 74 15:05:53 -294.227988 555.550760 BFGS: 75 15:05:54 -301.942006 467.239969 BFGS: 76 15:05:56 -309.277336 287.715372 BFGS: 77 15:05:57 -314.942382 94.940550 BFGS: 78 15:05:59 -316.346098 19.061675 BFGS: 79 15:06:00 -316.679073 8.376379 BFGS: 80 15:06:02 -316.758450 14.363633 BFGS: 81 15:06:03 -316.798117 15.597335 BFGS: 82 15:06:04 -316.838616 12.965601 BFGS: 83 15:06:05 -316.882723 6.580394 BFGS: 84 15:06:06 -316.897064 1.246195 BFGS: 85 15:06:07 -316.898942 0.173115 BFGS: 86 15:06:09 -316.899126 0.797698 BFGS: 87 15:06:10 -316.898115 0.319388 BFGS: 88 15:06:11 -316.899231 0.400456 BFGS: 89 15:06:12 -316.899244 0.276513 BFGS: 90 15:06:14 -316.899256 0.001367 BFGS: 91 15:06:15 -316.899256 0.000377 BFGS: 92 15:06:17 -316.899256 0.000005 BFGS: 93 15:06:18 -316.899256 0.000000 BFGS: 94 15:06:20 -316.899256 0.000000 Minimization converged after 94 steps. Maximum force component: 3.1788264701722017e-09 eV/Angstrom Maximum stress component: 9.561928098997512e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[2.11716646e-01 2.11716646e-01 0.00000000e+00] [7.88283354e-01 7.88283354e-01 7.06878836e-32] [2.88283354e-01 7.11716646e-01 5.00000000e-01] [7.11716646e-01 2.88283354e-01 5.00000000e-01]] cellpar = Cell([[2.3199449523379276, -2.2696493082353084e-34, -1.8514097788705677e-32], [2.3605817667463694e-34, 2.31994495233792, -5.009234863445343e-18], [5.527019252379916e-32, 1.7432454585512585e-17, 1.4058701444337265]]) forces = [[ 3.17882647e-09 3.17882647e-09 -6.86373544e-27] [-3.17882647e-09 -3.17882647e-09 6.86397804e-27] [-3.17882647e-09 3.17882647e-09 -6.86373544e-27] [ 3.17882647e-09 -3.17882647e-09 6.86428995e-27]] stress = [ 2.75988545e-10 2.75988545e-10 -9.56192810e-10 -1.17943966e-25 1.81400637e-31 2.44088075e-47] energy per atom = -79.22481391728458 ===============================================