element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 14:24:34 388.956961 1510.3378 BFGS: 1 14:24:34 53.466437 386.0170 BFGS: 2 14:24:34 30.654618 307.5589 BFGS: 3 14:24:34 12.124671 241.7957 BFGS: 4 14:24:34 -2.724246 186.9836 BFGS: 5 14:24:34 -14.439612 141.5123 BFGS: 6 14:24:34 -23.498342 103.9617 BFGS: 7 14:24:34 -30.305835 73.1006 BFGS: 8 14:24:34 -35.199236 47.8637 BFGS: 9 14:24:34 -38.448038 27.3055 BFGS: 10 14:24:34 -40.239730 10.5131 BFGS: 11 14:24:34 -40.601231 3.2339 BFGS: 12 14:24:34 -40.646154 1.0170 BFGS: 13 14:24:34 -40.670069 0.5965 BFGS: 14 14:24:34 -40.745635 1.7778 BFGS: 15 14:24:34 -40.823816 2.7429 BFGS: 16 14:24:34 -40.884203 3.9025 BFGS: 17 14:24:34 -40.987739 0.7705 BFGS: 18 14:24:34 -41.102263 0.7836 BFGS: 19 14:24:34 -41.221988 0.8121 BFGS: 20 14:24:34 -41.347240 0.8410 BFGS: 21 14:24:34 -41.478314 0.8719 BFGS: 22 14:24:34 -41.615524 0.9050 BFGS: 23 14:24:34 -41.759202 0.9403 BFGS: 24 14:24:34 -41.909699 0.9779 BFGS: 25 14:24:34 -42.067388 1.0179 BFGS: 26 14:24:34 -42.232667 1.0606 BFGS: 27 14:24:34 -42.405956 1.1060 BFGS: 28 14:24:34 -42.592025 1.1848 BFGS: 29 14:24:34 -42.787967 1.2419 BFGS: 30 14:24:34 -42.993542 1.2982 BFGS: 31 14:24:34 -43.209371 1.3581 BFGS: 32 14:24:34 -43.436041 1.4219 BFGS: 33 14:24:34 -43.674179 1.4896 BFGS: 34 14:24:34 -43.924450 1.5616 BFGS: 35 14:24:34 -44.187564 1.6382 BFGS: 36 14:24:34 -44.464276 1.7196 BFGS: 37 14:24:34 -44.755394 1.8061 BFGS: 38 14:24:34 -45.061776 1.8981 BFGS: 39 14:24:34 -45.384340 1.9959 BFGS: 40 14:24:34 -45.724065 2.1000 BFGS: 41 14:24:34 -46.081998 2.2107 BFGS: 42 14:24:34 -46.459255 2.3284 BFGS: 43 14:24:34 -46.857029 2.4537 BFGS: 44 14:24:34 -47.276599 2.5871 BFGS: 45 14:24:34 -47.719329 2.7290 BFGS: 46 14:24:34 -48.189165 2.9474 BFGS: 47 14:24:34 -48.693114 3.1130 BFGS: 48 14:24:34 -49.225416 3.2882 BFGS: 49 14:24:34 -49.787941 3.4746 BFGS: 50 14:24:34 -50.389274 3.7437 BFGS: 51 14:24:34 -51.031893 3.9712 BFGS: 52 14:24:34 -51.711439 4.2048 BFGS: 53 14:24:34 -52.430748 4.4520 BFGS: 54 14:24:34 -53.192569 4.7152 BFGS: 55 14:24:34 -53.999786 4.9961 BFGS: 56 14:24:34 -54.855484 5.2960 BFGS: 57 14:24:34 -55.762974 5.6163 BFGS: 58 14:24:34 -56.725818 5.9586 BFGS: 59 14:24:34 -57.747845 6.3245 BFGS: 60 14:24:34 -58.833180 6.7157 BFGS: 61 14:24:34 -59.986264 7.1342 BFGS: 62 14:24:34 -61.211880 7.5819 BFGS: 63 14:24:34 -62.515182 8.0611 BFGS: 64 14:24:34 -63.901726 8.5742 BFGS: 65 14:24:34 -65.382214 9.2797 BFGS: 66 14:24:34 -66.985720 9.9206 BFGS: 67 14:24:34 -68.703351 10.6508 BFGS: 68 14:24:34 -70.537306 11.3470 BFGS: 69 14:24:35 -72.492733 12.0928 BFGS: 70 14:24:35 -74.578669 12.8925 BFGS: 71 14:24:35 -76.804838 13.7503 BFGS: 72 14:24:35 -79.183506 14.7126 BFGS: 73 14:24:35 -81.726433 15.6965 BFGS: 74 14:24:35 -84.444285 16.7565 BFGS: 75 14:24:35 -87.349972 17.8962 BFGS: 76 14:24:35 -90.457578 19.1209 BFGS: 77 14:24:35 -93.782358 20.4366 BFGS: 78 14:24:35 -97.340780 21.8500 BFGS: 79 14:24:35 -101.150589 23.3684 BFGS: 80 14:24:35 -105.240371 25.1801 BFGS: 81 14:24:35 -109.633037 26.9272 BFGS: 82 14:24:35 -114.354019 28.9222 BFGS: 83 14:24:35 -119.415735 30.9489 BFGS: 84 14:24:35 -124.857668 33.2285 BFGS: 85 14:24:35 -130.707735 35.6801 BFGS: 86 14:24:35 -136.986107 38.2131 BFGS: 87 14:24:35 -143.747724 41.1299 BFGS: 88 14:24:35 -150.996380 44.0410 BFGS: 89 14:24:35 -158.772644 47.1627 BFGS: 90 14:24:35 -167.114856 50.6011 BFGS: 91 14:24:35 -176.067351 54.1637 BFGS: 92 14:24:35 -185.665701 57.9656 BFGS: 93 14:24:35 -195.952268 62.1121 BFGS: 94 14:24:35 -206.986449 66.5092 BFGS: 95 14:24:35 -218.823313 71.2594 BFGS: 96 14:24:35 -231.492543 76.0555 BFGS: 97 14:24:35 -245.033025 81.0918 BFGS: 98 14:24:35 -259.484422 86.3432 BFGS: 99 14:24:35 -274.884362 91.7763 BFGS: 100 14:24:35 -291.271042 97.4009 BFGS: 101 14:24:36 -308.668001 103.2587 BFGS: 102 14:24:36 -327.124188 109.1105 BFGS: 103 14:24:36 -346.621363 114.7035 BFGS: 104 14:24:36 -367.127063 120.0246 BFGS: 105 14:24:36 -388.595359 124.6596 BFGS: 106 14:24:36 -410.928321 128.5332 BFGS: 107 14:24:36 -433.970276 131.1220 BFGS: 108 14:24:36 -457.540323 132.3663 BFGS: 109 14:24:36 -481.328146 131.2795 BFGS: 110 14:24:36 -504.874502 126.5920 BFGS: 111 14:24:36 -527.576610 117.4529 BFGS: 112 14:24:36 -548.483140 102.1870 BFGS: 113 14:24:36 -566.326766 78.6910 BFGS: 114 14:24:36 -579.270509 43.8524 BFGS: 115 14:24:36 -584.333321 7.2793 BFGS: 116 14:24:36 -584.422543 0.7385 BFGS: 117 14:24:37 -584.423994 0.0150 BFGS: 118 14:24:37 -584.423995 0.0002 BFGS: 119 14:24:37 -584.423995 0.0000 BFGS: 120 14:24:37 -584.423995 0.0000 Minimization converged after 120 steps. Maximum force component: 3.3567570111969546e-11 eV/Angstrom Maximum stress component: 8.773844765987576e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.15290858 0.15290858 0.15290858] [0.34709142 0.84709142 0.65290858] [0.84709142 0.65290858 0.34709142] [0.65290858 0.34709142 0.84709142] [0.84709142 0.84709142 0.84709142] [0.65290858 0.15290858 0.34709142] [0.15290858 0.34709142 0.65290858] [0.34709142 0.65290858 0.15290858]] cellpar = Cell([[2.516992904334657, -4.759051430069967e-34, 0.0], [-2.2709907991870825e-34, 2.516992904334657, 0.0], [0.0, 0.0, 2.516992904334657]]) forces = [[ 3.35675701e-11 3.35675701e-11 3.35675701e-11] [-3.35675701e-11 -3.35675701e-11 3.35675701e-11] [-3.35675701e-11 3.35675701e-11 -3.35675701e-11] [ 3.35675701e-11 -3.35675701e-11 -3.35675701e-11] [-3.35675701e-11 -3.35675701e-11 -3.35675701e-11] [ 3.35675701e-11 3.35675701e-11 -3.35675701e-11] [ 3.35675701e-11 -3.35675701e-11 3.35675701e-11] [-3.35675701e-11 3.35675701e-11 3.35675701e-11]] stress = [ 8.77384477e-12 8.77384477e-12 8.77384477e-12 0.00000000e+00 0.00000000e+00 -6.64102598e-31] energy per atom = -73.05299943110371 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0