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 15:57:46 -300.275197 5.780071 BFGS: 1 15:57:46 -300.829118 12.985473 BFGS: 2 15:57:46 -305.316799 14.850146 BFGS: 3 15:57:46 -314.320683 15.574813 BFGS: 4 15:57:46 -323.034889 25.578330 BFGS: 5 15:57:46 -328.475683 28.135021 BFGS: 6 15:57:46 -342.031031 35.161168 BFGS: 7 15:57:46 -358.421462 42.542519 BFGS: 8 15:57:46 -377.459907 47.933827 BFGS: 9 15:57:46 -396.874528 43.848811 BFGS: 10 15:57:46 -410.160700 10.557091 BFGS: 11 15:57:46 -410.613211 7.357156 BFGS: 12 15:57:46 -411.213263 3.231152 BFGS: 13 15:57:46 -411.483140 3.775392 BFGS: 14 15:57:46 -412.009159 5.983195 BFGS: 15 15:57:46 -412.546739 7.549354 BFGS: 16 15:57:46 -413.074560 9.247571 BFGS: 17 15:57:46 -413.613601 10.707003 BFGS: 18 15:57:46 -414.176308 11.885600 BFGS: 19 15:57:46 -414.770294 12.804096 BFGS: 20 15:57:46 -415.400283 13.493940 BFGS: 21 15:57:46 -416.068813 13.987739 BFGS: 22 15:57:46 -416.776953 14.315498 BFGS: 23 15:57:46 -417.524885 14.503313 BFGS: 24 15:57:46 -418.312337 14.573236 BFGS: 25 15:57:46 -419.144914 14.573977 BFGS: 26 15:57:46 -420.019245 14.438701 BFGS: 27 15:57:46 -420.931368 14.238388 BFGS: 28 15:57:46 -421.881357 13.980070 BFGS: 29 15:57:46 -422.869298 13.671775 BFGS: 30 15:57:46 -423.895457 13.320696 BFGS: 31 15:57:46 -424.960299 12.933073 BFGS: 32 15:57:47 -426.064501 12.514322 BFGS: 33 15:57:47 -427.208940 12.069179 BFGS: 34 15:57:47 -428.397148 11.571244 BFGS: 35 15:57:47 -429.628074 11.093107 BFGS: 36 15:57:47 -430.903531 10.593379 BFGS: 37 15:57:47 -432.224809 10.079931 BFGS: 38 15:57:47 -433.593638 10.109694 BFGS: 39 15:57:47 -435.013524 10.385134 BFGS: 40 15:57:47 -436.490633 10.618530 BFGS: 41 15:57:47 -438.022180 10.866553 BFGS: 42 15:57:47 -439.610377 11.128311 BFGS: 43 15:57:47 -441.257735 11.403948 BFGS: 44 15:57:47 -442.968013 11.719251 BFGS: 45 15:57:47 -444.749163 12.030622 BFGS: 46 15:57:47 -446.597218 12.353184 BFGS: 47 15:57:47 -448.515416 12.689274 BFGS: 48 15:57:47 -450.506637 13.039453 BFGS: 49 15:57:47 -452.573482 13.403388 BFGS: 50 15:57:47 -454.718213 13.780095 BFGS: 51 15:57:47 -456.942619 14.167949 BFGS: 52 15:57:47 -459.247820 14.564590 BFGS: 53 15:57:47 -461.634020 14.966796 BFGS: 54 15:57:47 -464.100204 15.370318 BFGS: 55 15:57:47 -466.643793 15.769724 BFGS: 56 15:57:47 -469.260269 16.158259 BFGS: 57 15:57:47 -471.942823 16.527763 BFGS: 58 15:57:47 -474.682095 16.868691 BFGS: 59 15:57:48 -477.468659 17.276119 BFGS: 60 15:57:48 -480.291339 17.517458 BFGS: 61 15:57:48 -483.130429 17.701635 BFGS: 62 15:57:48 -485.976973 17.881348 BFGS: 63 15:57:48 -488.804401 17.906750 BFGS: 64 15:57:48 -491.599258 17.846870 BFGS: 65 15:57:48 -494.348802 17.752001 BFGS: 66 15:57:48 -497.045626 17.511187 BFGS: 67 15:57:48 -499.673023 17.180481 BFGS: 68 15:57:48 -502.220201 16.758611 BFGS: 69 15:57:48 -504.676944 16.245714 BFGS: 70 15:57:48 -507.033011 15.642138 BFGS: 71 15:57:48 -509.277835 14.947803 BFGS: 72 15:57:48 -511.400403 14.161891 BFGS: 73 15:57:48 -513.389211 13.282763 BFGS: 74 15:57:48 -515.232240 12.307977 BFGS: 75 15:57:48 -516.918885 11.345214 BFGS: 76 15:57:48 -518.448700 10.170601 BFGS: 77 15:57:48 -519.793425 8.890512 BFGS: 78 15:57:48 -520.939651 7.552266 BFGS: 79 15:57:48 -521.879728 6.044212 BFGS: 80 15:57:48 -522.589880 4.403582 BFGS: 81 15:57:48 -523.055187 2.693683 BFGS: 82 15:57:48 -523.258815 2.215770 BFGS: 83 15:57:49 -523.270198 1.834746 BFGS: 84 15:57:49 -523.275187 1.455409 BFGS: 85 15:57:49 -523.283966 0.200374 BFGS: 86 15:57:49 -523.284859 0.263521 BFGS: 87 15:57:49 -523.285207 0.057884 BFGS: 88 15:57:49 -523.285226 0.001686 BFGS: 89 15:57:49 -523.285227 0.000089 BFGS: 90 15:57:49 -523.285227 0.000003 BFGS: 91 15:57:49 -523.285227 0.000000 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