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 16:59:49 193.528918 1503.949927 BFGS: 1 16:59:49 24.393513 370.487193 BFGS: 2 16:59:49 15.919518 314.176557 BFGS: 3 16:59:49 4.616853 234.180407 BFGS: 4 16:59:49 -5.620853 156.676471 BFGS: 5 16:59:49 -13.076101 94.337551 BFGS: 6 16:59:49 -17.755954 48.018829 BFGS: 7 16:59:49 -19.952217 17.888468 BFGS: 8 16:59:49 -20.435899 5.995730 BFGS: 9 16:59:49 -20.535617 1.116642 BFGS: 10 16:59:49 -20.576815 1.041379 BFGS: 11 16:59:49 -20.640650 2.764613 BFGS: 12 16:59:49 -20.709288 3.971038 BFGS: 13 16:59:49 -20.782331 4.935797 BFGS: 14 16:59:49 -20.867099 5.655495 BFGS: 15 16:59:49 -20.971487 6.128611 BFGS: 16 16:59:49 -21.096315 6.401776 BFGS: 17 16:59:49 -21.244826 6.504599 BFGS: 18 16:59:49 -21.419724 6.439594 BFGS: 19 16:59:49 -21.619782 6.242485 BFGS: 20 16:59:49 -21.845475 5.929490 BFGS: 21 16:59:49 -22.097010 5.515289 BFGS: 22 16:59:49 -22.374431 5.013843 BFGS: 23 16:59:49 -22.677713 4.439079 BFGS: 24 16:59:49 -23.006855 3.805331 BFGS: 25 16:59:49 -23.361991 3.724976 BFGS: 26 16:59:49 -23.743497 3.696487 BFGS: 27 16:59:49 -24.152112 3.945611 BFGS: 28 16:59:49 -24.590521 4.340047 BFGS: 29 16:59:49 -25.066318 4.884007 BFGS: 30 16:59:49 -25.574072 5.370079 BFGS: 31 16:59:49 -26.118096 5.903448 BFGS: 32 16:59:49 -26.702393 6.489194 BFGS: 33 16:59:49 -27.331730 7.133361 BFGS: 34 16:59:49 -28.011638 7.843081 BFGS: 35 16:59:49 -28.748408 8.626682 BFGS: 36 16:59:49 -29.551018 9.673649 BFGS: 37 16:59:49 -30.434850 10.693992 BFGS: 38 16:59:49 -31.408084 11.827879 BFGS: 39 16:59:49 -32.496383 13.061187 BFGS: 40 16:59:50 -33.697144 14.443021 BFGS: 41 16:59:50 -35.009640 15.981711 BFGS: 42 16:59:50 -36.469096 18.110674 BFGS: 43 16:59:50 -38.054953 20.080264 BFGS: 44 16:59:50 -39.810836 22.305167 BFGS: 45 16:59:50 -41.756072 24.822120 BFGS: 46 16:59:50 -43.903144 27.665274 BFGS: 47 16:59:50 -46.277764 30.887360 BFGS: 48 16:59:51 -48.912425 34.861894 BFGS: 49 16:59:51 -51.849058 39.080096 BFGS: 50 16:59:51 -55.114667 44.112707 BFGS: 51 16:59:51 -58.769537 49.861694 BFGS: 52 16:59:51 -62.857450 56.340865 BFGS: 53 16:59:51 -67.459222 64.009966 BFGS: 54 16:59:51 -72.650451 73.082549 BFGS: 55 16:59:51 -78.614611 83.616409 BFGS: 56 16:59:51 -85.348224 96.291432 BFGS: 57 16:59:52 -93.167469 111.654484 BFGS: 58 16:59:52 -102.391135 129.590167 BFGS: 59 16:59:52 -112.862217 151.235835 BFGS: 60 16:59:52 -125.850896 176.689363 BFGS: 61 16:59:52 -139.396389 203.383138 BFGS: 62 16:59:52 -156.438057 233.335739 BFGS: 63 16:59:52 -172.209786 253.196174 BFGS: 64 16:59:52 -187.049587 249.839199 BFGS: 65 16:59:52 -201.093653 186.650094 BFGS: 66 16:59:52 -211.745169 100.749204 BFGS: 67 16:59:52 -221.724325 200.224097 BFGS: 68 16:59:53 -232.342475 297.123459 BFGS: 69 16:59:53 -243.387072 376.568534 BFGS: 70 16:59:53 -254.581343 446.198519 BFGS: 71 16:59:53 -265.634631 504.479439 BFGS: 72 16:59:53 -276.167193 549.003092 BFGS: 73 16:59:54 -285.798311 570.717761 BFGS: 74 16:59:54 -294.227988 555.550760 BFGS: 75 16:59:54 -301.942006 467.239969 BFGS: 76 16:59:55 -309.277336 287.715372 BFGS: 77 16:59:55 -314.942382 94.940550 BFGS: 78 16:59:55 -316.346098 19.061675 BFGS: 79 16:59:55 -316.679073 8.376379 BFGS: 80 16:59:56 -316.758450 14.363633 BFGS: 81 16:59:56 -316.798117 15.597335 BFGS: 82 16:59:56 -316.838616 12.965601 BFGS: 83 16:59:56 -316.882723 6.580394 BFGS: 84 16:59:56 -316.897064 1.246195 BFGS: 85 16:59:56 -316.898942 0.173115 BFGS: 86 16:59:56 -316.899126 0.797698 BFGS: 87 16:59:56 -316.898115 0.319388 BFGS: 88 16:59:57 -316.899231 0.400456 BFGS: 89 16:59:57 -316.899244 0.276513 BFGS: 90 16:59:57 -316.899256 0.001367 BFGS: 91 16:59:57 -316.899256 0.000377 BFGS: 92 16:59:57 -316.899256 0.000005 BFGS: 93 16:59:57 -316.899256 0.000000 BFGS: 94 16:59:57 -316.899256 0.000000 Minimization converged after 94 steps. Maximum force component: 3.1788056815713267e-09 eV/Angstrom Maximum stress component: 9.563369103615209e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[2.11716646e-01 2.11716646e-01 1.75349789e-32] [7.88283354e-01 7.88283354e-01 1.75349789e-32] [2.88283354e-01 7.11716646e-01 5.00000000e-01] [7.11716646e-01 2.88283354e-01 5.00000000e-01]] cellpar = Cell([[2.3199449523379183, -3.841188403522174e-33, -2.4070163835621138e-32], [-4.6318426012887605e-33, 2.3199449523379294, 1.7109454452193972e-16], [-8.182274469110346e-32, 1.0076168997654321e-16, 1.405870144433726]]) forces = [[ 3.17880568e-09 3.17880568e-09 2.34435007e-25] [-3.17880568e-09 -3.17880568e-09 -2.34435007e-25] [-3.17880568e-09 3.17880568e-09 2.34435007e-25] [ 3.17880568e-09 -3.17880568e-09 -2.34435007e-25]] stress = [ 2.75948665e-10 2.75948665e-10 -9.56336910e-10 -1.04772978e-25 3.65001424e-41 1.54910958e-57] energy per atom = -79.22481391728459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0