element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 16:44:11 -300.275197 5.780071 BFGS: 1 16:44:11 -300.829118 12.985473 BFGS: 2 16:44:11 -305.316799 14.850146 BFGS: 3 16:44:12 -314.320683 15.574813 BFGS: 4 16:44:12 -323.034889 25.578330 BFGS: 5 16:44:12 -328.475683 28.135021 BFGS: 6 16:44:12 -342.031031 35.161168 BFGS: 7 16:44:12 -358.421462 42.542519 BFGS: 8 16:44:12 -377.459907 47.933827 BFGS: 9 16:44:12 -396.874528 43.848811 BFGS: 10 16:44:13 -410.160700 10.557091 BFGS: 11 16:44:13 -410.613211 7.357156 BFGS: 12 16:44:13 -411.213263 3.231152 BFGS: 13 16:44:13 -411.483140 3.775392 BFGS: 14 16:44:13 -412.009159 5.983195 BFGS: 15 16:44:13 -412.546739 7.549354 BFGS: 16 16:44:13 -413.074560 9.247571 BFGS: 17 16:44:14 -413.613601 10.707003 BFGS: 18 16:44:14 -414.176308 11.885600 BFGS: 19 16:44:14 -414.770294 12.804096 BFGS: 20 16:44:14 -415.400283 13.493940 BFGS: 21 16:44:14 -416.068813 13.987739 BFGS: 22 16:44:14 -416.776953 14.315498 BFGS: 23 16:44:14 -417.524885 14.503313 BFGS: 24 16:44:14 -418.312337 14.573236 BFGS: 25 16:44:15 -419.144914 14.573977 BFGS: 26 16:44:15 -420.019245 14.438701 BFGS: 27 16:44:15 -420.931368 14.238388 BFGS: 28 16:44:15 -421.881357 13.980070 BFGS: 29 16:44:15 -422.869298 13.671775 BFGS: 30 16:44:15 -423.895457 13.320696 BFGS: 31 16:44:15 -424.960299 12.933073 BFGS: 32 16:44:15 -426.064501 12.514322 BFGS: 33 16:44:15 -427.208940 12.069179 BFGS: 34 16:44:16 -428.397148 11.571244 BFGS: 35 16:44:16 -429.628074 11.093107 BFGS: 36 16:44:16 -430.903531 10.593379 BFGS: 37 16:44:16 -432.224809 10.079931 BFGS: 38 16:44:16 -433.593638 10.109694 BFGS: 39 16:44:16 -435.013524 10.385134 BFGS: 40 16:44:16 -436.490633 10.618530 BFGS: 41 16:44:16 -438.022180 10.866553 BFGS: 42 16:44:17 -439.610377 11.128311 BFGS: 43 16:44:17 -441.257735 11.403948 BFGS: 44 16:44:17 -442.968013 11.719251 BFGS: 45 16:44:17 -444.749163 12.030622 BFGS: 46 16:44:17 -446.597218 12.353184 BFGS: 47 16:44:17 -448.515416 12.689274 BFGS: 48 16:44:17 -450.506637 13.039453 BFGS: 49 16:44:17 -452.573482 13.403388 BFGS: 50 16:44:17 -454.718213 13.780095 BFGS: 51 16:44:17 -456.942619 14.167949 BFGS: 52 16:44:17 -459.247820 14.564590 BFGS: 53 16:44:18 -461.634020 14.966796 BFGS: 54 16:44:18 -464.100204 15.370318 BFGS: 55 16:44:18 -466.643793 15.769724 BFGS: 56 16:44:18 -469.260269 16.158259 BFGS: 57 16:44:18 -471.942823 16.527763 BFGS: 58 16:44:18 -474.682095 16.868691 BFGS: 59 16:44:18 -477.468659 17.276119 BFGS: 60 16:44:18 -480.291339 17.517458 BFGS: 61 16:44:18 -483.130429 17.701635 BFGS: 62 16:44:18 -485.976973 17.881348 BFGS: 63 16:44:18 -488.804401 17.906750 BFGS: 64 16:44:18 -491.599258 17.846870 BFGS: 65 16:44:18 -494.348802 17.752001 BFGS: 66 16:44:18 -497.045626 17.511187 BFGS: 67 16:44:18 -499.673023 17.180481 BFGS: 68 16:44:18 -502.220201 16.758611 BFGS: 69 16:44:19 -504.676944 16.245714 BFGS: 70 16:44:19 -507.033011 15.642138 BFGS: 71 16:44:19 -509.277835 14.947803 BFGS: 72 16:44:19 -511.400403 14.161891 BFGS: 73 16:44:19 -513.389211 13.282763 BFGS: 74 16:44:19 -515.232240 12.307977 BFGS: 75 16:44:19 -516.918885 11.345214 BFGS: 76 16:44:19 -518.448700 10.170601 BFGS: 77 16:44:19 -519.793425 8.890512 BFGS: 78 16:44:19 -520.939651 7.552266 BFGS: 79 16:44:19 -521.879728 6.044212 BFGS: 80 16:44:19 -522.589880 4.403582 BFGS: 81 16:44:19 -523.055187 2.693683 BFGS: 82 16:44:19 -523.258815 2.215770 BFGS: 83 16:44:19 -523.270198 1.834746 BFGS: 84 16:44:19 -523.275187 1.455409 BFGS: 85 16:44:19 -523.283966 0.200374 BFGS: 86 16:44:19 -523.284859 0.263521 BFGS: 87 16:44:19 -523.285207 0.057884 BFGS: 88 16:44:19 -523.285226 0.001686 BFGS: 89 16:44:19 -523.285227 0.000089 BFGS: 90 16:44:19 -523.285227 0.000003 BFGS: 91 16:44:20 -523.285227 0.000000 Minimization converged after 91 steps. Maximum force component: 3.106887991529226e-09 eV/Angstrom Maximum stress component: 6.562528628963795e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.10524209 0.10524209 0.10524209] [0.89475791 0.89475791 0.10524209] [0.89475791 0.10524209 0.89475791] [0.10524209 0.89475791 0.89475791] [0.60524209 0.60524209 0.60524209] [0.39475791 0.39475791 0.60524209] [0.39475791 0.60524209 0.39475791] [0.60524209 0.39475791 0.39475791] [0.35552059 0. 0. ] [0.64447941 0. 0. ] [0. 0.35552059 0. ] [0. 0.64447941 0. ] [0. 0. 0.35552059] [0. 0. 0.64447941] [0.85552059 0.5 0.5 ] [0.14447941 0.5 0.5 ] [0.5 0.85552059 0.5 ] [0.5 0.14447941 0.5 ] [0.5 0.5 0.85552059] [0.5 0.5 0.14447941]] cellpar = Cell([[4.7502442633124815, -4.9174782728335125e-33, -2.187067634516817e-33], [-7.153156541497973e-33, 4.7502442633124815, 6.03491479861288e-18], [2.2101701931169984e-33, 6.034914798612875e-18, 4.7502442633124815]]) forces = [[ 3.10688799e-09 3.10688799e-09 3.10688799e-09] [-3.10688799e-09 -3.10688799e-09 3.10688799e-09] [-3.10688799e-09 3.10688799e-09 -3.10688799e-09] [ 3.10688799e-09 -3.10688799e-09 -3.10688799e-09] [ 3.10688799e-09 3.10688799e-09 3.10688799e-09] [-3.10688799e-09 -3.10688799e-09 3.10688799e-09] [-3.10688799e-09 3.10688799e-09 -3.10688799e-09] [ 3.10688799e-09 -3.10688799e-09 -3.10688799e-09] [ 3.10032411e-09 1.09295725e-30 -1.56136750e-30] [-3.10032411e-09 3.20947408e-42 1.56136750e-30] [-1.24909400e-30 3.10032411e-09 3.94003430e-27] [ 1.95170937e-30 -3.10032411e-09 -3.93831680e-27] [ 1.87364099e-30 3.93730191e-27 3.10032411e-09] [-1.44250349e-42 -3.93722384e-27 -3.10032411e-09] [ 3.10032411e-09 1.40523075e-30 -1.56136750e-30] [-3.10032411e-09 3.20947369e-42 1.24909400e-30] [-1.24909400e-30 3.10032411e-09 3.94003430e-27] [ 1.24909400e-30 -3.10032411e-09 -3.93816066e-27] [ 1.56136750e-30 3.93753611e-27 3.10032411e-09] [-1.44250349e-42 -3.93753611e-27 -3.10032411e-09]] stress = [ 6.56252863e-11 6.56252863e-11 6.56252863e-11 -1.99473511e-29 -9.32260496e-32 -1.63093989e-49] energy per atom = -26.16426132516076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0