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 17:44:24 -300.275197 5.7801 BFGS: 1 17:44:24 -300.829118 12.9855 BFGS: 2 17:44:24 -305.316799 14.8501 BFGS: 3 17:44:24 -314.320683 15.5748 BFGS: 4 17:44:24 -323.034889 25.5783 BFGS: 5 17:44:24 -328.475683 28.1350 BFGS: 6 17:44:24 -342.031031 35.1612 BFGS: 7 17:44:24 -358.421462 42.5425 BFGS: 8 17:44:24 -377.459907 47.9338 BFGS: 9 17:44:24 -396.874528 43.8488 BFGS: 10 17:44:24 -410.160700 10.5571 BFGS: 11 17:44:24 -410.613211 7.3572 BFGS: 12 17:44:24 -411.213263 3.2312 BFGS: 13 17:44:24 -411.483140 3.7754 BFGS: 14 17:44:24 -412.009159 5.9832 BFGS: 15 17:44:24 -412.546739 7.5494 BFGS: 16 17:44:24 -413.074560 9.2476 BFGS: 17 17:44:24 -413.613601 10.7070 BFGS: 18 17:44:25 -414.176308 11.8856 BFGS: 19 17:44:25 -414.770294 12.8041 BFGS: 20 17:44:25 -415.400283 13.4939 BFGS: 21 17:44:25 -416.068813 13.9877 BFGS: 22 17:44:25 -416.776953 14.3155 BFGS: 23 17:44:25 -417.524885 14.5033 BFGS: 24 17:44:25 -418.312337 14.5732 BFGS: 25 17:44:25 -419.144914 14.5740 BFGS: 26 17:44:25 -420.019245 14.4387 BFGS: 27 17:44:25 -420.931368 14.2384 BFGS: 28 17:44:25 -421.881357 13.9801 BFGS: 29 17:44:25 -422.869298 13.6718 BFGS: 30 17:44:25 -423.895457 13.3207 BFGS: 31 17:44:25 -424.960299 12.9331 BFGS: 32 17:44:25 -426.064501 12.5143 BFGS: 33 17:44:25 -427.208940 12.0692 BFGS: 34 17:44:25 -428.397148 11.5712 BFGS: 35 17:44:25 -429.628074 11.0931 BFGS: 36 17:44:25 -430.903531 10.5934 BFGS: 37 17:44:25 -432.224809 10.0799 BFGS: 38 17:44:25 -433.593638 10.1097 BFGS: 39 17:44:25 -435.013524 10.3851 BFGS: 40 17:44:25 -436.490633 10.6185 BFGS: 41 17:44:25 -438.022180 10.8666 BFGS: 42 17:44:25 -439.610377 11.1283 BFGS: 43 17:44:25 -441.257735 11.4039 BFGS: 44 17:44:25 -442.968013 11.7193 BFGS: 45 17:44:25 -444.749163 12.0306 BFGS: 46 17:44:25 -446.597218 12.3532 BFGS: 47 17:44:25 -448.515416 12.6893 BFGS: 48 17:44:26 -450.506637 13.0395 BFGS: 49 17:44:26 -452.573482 13.4034 BFGS: 50 17:44:26 -454.718213 13.7801 BFGS: 51 17:44:26 -456.942619 14.1679 BFGS: 52 17:44:26 -459.247820 14.5646 BFGS: 53 17:44:26 -461.634020 14.9668 BFGS: 54 17:44:26 -464.100204 15.3703 BFGS: 55 17:44:26 -466.643793 15.7697 BFGS: 56 17:44:26 -469.260269 16.1583 BFGS: 57 17:44:26 -471.942823 16.5278 BFGS: 58 17:44:26 -474.682095 16.8687 BFGS: 59 17:44:26 -477.468659 17.2761 BFGS: 60 17:44:26 -480.291339 17.5175 BFGS: 61 17:44:26 -483.130429 17.7016 BFGS: 62 17:44:26 -485.976973 17.8813 BFGS: 63 17:44:26 -488.804401 17.9067 BFGS: 64 17:44:26 -491.599258 17.8469 BFGS: 65 17:44:26 -494.348802 17.7520 BFGS: 66 17:44:26 -497.045626 17.5112 BFGS: 67 17:44:26 -499.673023 17.1805 BFGS: 68 17:44:26 -502.220201 16.7586 BFGS: 69 17:44:26 -504.676944 16.2457 BFGS: 70 17:44:26 -507.033011 15.6421 BFGS: 71 17:44:26 -509.277835 14.9478 BFGS: 72 17:44:26 -511.400403 14.1619 BFGS: 73 17:44:26 -513.389211 13.2828 BFGS: 74 17:44:27 -515.232240 12.3080 BFGS: 75 17:44:27 -516.918885 11.3452 BFGS: 76 17:44:27 -518.448700 10.1706 BFGS: 77 17:44:27 -519.793425 8.8905 BFGS: 78 17:44:27 -520.939651 7.5523 BFGS: 79 17:44:27 -521.879728 6.0442 BFGS: 80 17:44:27 -522.589880 4.4036 BFGS: 81 17:44:27 -523.055187 2.6937 BFGS: 82 17:44:27 -523.258815 2.2158 BFGS: 83 17:44:27 -523.270198 1.8347 BFGS: 84 17:44:27 -523.275187 1.4554 BFGS: 85 17:44:27 -523.283966 0.2004 BFGS: 86 17:44:27 -523.284859 0.2635 BFGS: 87 17:44:27 -523.285207 0.0579 BFGS: 88 17:44:27 -523.285226 0.0017 BFGS: 89 17:44:27 -523.285227 0.0001 BFGS: 90 17:44:27 -523.285227 0.0000 BFGS: 91 17:44:27 -523.285227 0.0000 Minimization converged after 91 steps. Maximum force component: 3.106841519362471e-09 eV/Angstrom Maximum stress component: 6.563796063488767e-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 = [[1.05242091e-01 1.05242091e-01 1.05242091e-01] [8.94757909e-01 8.94757909e-01 1.05242091e-01] [8.94757909e-01 1.05242091e-01 8.94757909e-01] [1.05242091e-01 8.94757909e-01 8.94757909e-01] [6.05242091e-01 6.05242091e-01 6.05242091e-01] [3.94757909e-01 3.94757909e-01 6.05242091e-01] [3.94757909e-01 6.05242091e-01 3.94757909e-01] [6.05242091e-01 3.94757909e-01 3.94757909e-01] [3.55520586e-01 3.58586162e-33 0.00000000e+00] [6.44479414e-01 2.57409320e-34 0.00000000e+00] [0.00000000e+00 3.55520586e-01 3.60839897e-33] [0.00000000e+00 6.44479414e-01 2.15388983e-34] [3.59138252e-33 0.00000000e+00 3.55520586e-01] [2.59439007e-34 0.00000000e+00 6.44479414e-01] [8.55520586e-01 5.00000000e-01 5.00000000e-01] [1.44479414e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.55520586e-01 5.00000000e-01] [5.00000000e-01 1.44479414e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.55520586e-01] [5.00000000e-01 5.00000000e-01 1.44479414e-01]] cellpar = Cell([[4.7502442633124815, 3.0655134462406717e-33, -4.176142159231098e-34], [-8.431266174386247e-33, 4.7502442633124815, 8.309555753393051e-20], [4.2578899080214385e-34, 8.30955575339262e-20, 4.7502442633124815]]) forces = [[ 3.10684152e-09 3.10684152e-09 3.10684152e-09] [-3.10684152e-09 -3.10684152e-09 3.10684152e-09] [-3.10684152e-09 3.10684152e-09 -3.10684152e-09] [ 3.10684152e-09 -3.10684152e-09 -3.10684152e-09] [ 3.10684152e-09 3.10684152e-09 3.10684152e-09] [-3.10684152e-09 -3.10684152e-09 3.10684152e-09] [-3.10684152e-09 3.10684152e-09 -3.10684152e-09] [ 3.10684152e-09 -3.10684152e-09 -3.10684152e-09] [ 3.09992250e-09 3.12273499e-31 -2.72527392e-43] [-3.09992250e-09 -1.24909400e-30 2.72527375e-43] [-5.50209006e-42 3.09992250e-09 5.42266406e-29] [-7.80683748e-32 -3.09992250e-09 -5.43827774e-29] [ 1.56136750e-31 5.46560167e-29 3.09992250e-09] [-1.24909400e-30 -5.42266406e-29 -3.09992250e-09] [ 3.09992250e-09 5.46478623e-31 7.80683748e-32] [-3.09992250e-09 -1.24909400e-30 2.72527375e-43] [-5.50209006e-42 3.09992250e-09 5.42266406e-29] [-1.56136750e-31 -3.09992250e-09 -5.42266406e-29] [ 5.46478623e-31 5.43827774e-29 3.09992250e-09] [-1.24909400e-30 -5.42266406e-29 -3.09992250e-09]] stress = [ 6.56379606e-11 6.56379606e-11 6.56379606e-11 3.09927917e-29 4.30947118e-60 -2.17032863e-59] energy per atom = -26.164261325160787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0