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 10:52:20 388.956961 1510.337800 BFGS: 1 10:52:21 53.466437 386.017033 BFGS: 2 10:52:21 30.654618 307.558886 BFGS: 3 10:52:21 12.124671 241.795727 BFGS: 4 10:52:21 -2.724246 186.983594 BFGS: 5 10:52:21 -14.439612 141.512336 BFGS: 6 10:52:21 -23.498342 103.961666 BFGS: 7 10:52:22 -30.305835 73.100643 BFGS: 8 10:52:22 -35.199236 47.863726 BFGS: 9 10:52:22 -38.448038 27.305505 BFGS: 10 10:52:22 -40.239730 10.513087 BFGS: 11 10:52:22 -40.601231 3.233920 BFGS: 12 10:52:22 -40.646154 1.017030 BFGS: 13 10:52:22 -40.670069 0.596468 BFGS: 14 10:52:22 -40.745635 1.777763 BFGS: 15 10:52:23 -40.823816 2.742907 BFGS: 16 10:52:23 -40.884203 3.902525 BFGS: 17 10:52:23 -40.987739 0.770513 BFGS: 18 10:52:23 -41.102263 0.783617 BFGS: 19 10:52:23 -41.221988 0.812123 BFGS: 20 10:52:23 -41.347240 0.840957 BFGS: 21 10:52:24 -41.478314 0.871943 BFGS: 22 10:52:24 -41.615524 0.905003 BFGS: 23 10:52:24 -41.759202 0.940270 BFGS: 24 10:52:24 -41.909699 0.977864 BFGS: 25 10:52:24 -42.067388 1.017916 BFGS: 26 10:52:24 -42.232667 1.060567 BFGS: 27 10:52:25 -42.405956 1.105967 BFGS: 28 10:52:25 -42.592025 1.184816 BFGS: 29 10:52:25 -42.787967 1.241883 BFGS: 30 10:52:25 -42.993542 1.298218 BFGS: 31 10:52:25 -43.209371 1.358146 BFGS: 32 10:52:25 -43.436041 1.421862 BFGS: 33 10:52:26 -43.674179 1.489601 BFGS: 34 10:52:26 -43.924450 1.561614 BFGS: 35 10:52:26 -44.187564 1.638170 BFGS: 36 10:52:26 -44.464276 1.719560 BFGS: 37 10:52:26 -44.755394 1.806091 BFGS: 38 10:52:27 -45.061776 1.898099 BFGS: 39 10:52:27 -45.384340 1.995938 BFGS: 40 10:52:27 -45.724065 2.099994 BFGS: 41 10:52:27 -46.081998 2.210675 BFGS: 42 10:52:28 -46.459255 2.328425 BFGS: 43 10:52:28 -46.857029 2.453718 BFGS: 44 10:52:28 -47.276599 2.587064 BFGS: 45 10:52:28 -47.719329 2.729010 BFGS: 46 10:52:28 -48.189165 2.947438 BFGS: 47 10:52:28 -48.693114 3.113021 BFGS: 48 10:52:29 -49.225416 3.288170 BFGS: 49 10:52:29 -49.787941 3.474552 BFGS: 50 10:52:29 -50.389274 3.743696 BFGS: 51 10:52:29 -51.031893 3.971194 BFGS: 52 10:52:29 -51.711439 4.204832 BFGS: 53 10:52:30 -52.430748 4.451971 BFGS: 54 10:52:30 -53.192569 4.715196 BFGS: 55 10:52:30 -53.999786 4.996065 BFGS: 56 10:52:30 -54.855484 5.295964 BFGS: 57 10:52:30 -55.762974 5.616313 BFGS: 58 10:52:31 -56.725818 5.958621 BFGS: 59 10:52:31 -57.747845 6.324516 BFGS: 60 10:52:31 -58.833180 6.715749 BFGS: 61 10:52:31 -59.986264 7.134210 BFGS: 62 10:52:31 -61.211880 7.581939 BFGS: 63 10:52:32 -62.515182 8.061138 BFGS: 64 10:52:32 -63.901726 8.574182 BFGS: 65 10:52:32 -65.382214 9.279748 BFGS: 66 10:52:33 -66.985720 9.920637 BFGS: 67 10:52:33 -68.703351 10.650837 BFGS: 68 10:52:33 -70.537306 11.347010 BFGS: 69 10:52:34 -72.492733 12.092806 BFGS: 70 10:52:34 -74.578669 12.892472 BFGS: 71 10:52:34 -76.804838 13.750316 BFGS: 72 10:52:35 -79.183506 14.712572 BFGS: 73 10:52:35 -81.726433 15.696486 BFGS: 74 10:52:35 -84.444285 16.756456 BFGS: 75 10:52:36 -87.349972 17.896195 BFGS: 76 10:52:36 -90.457578 19.120893 BFGS: 77 10:52:37 -93.782358 20.436612 BFGS: 78 10:52:37 -97.340780 21.850045 BFGS: 79 10:52:37 -101.150589 23.368426 BFGS: 80 10:52:38 -105.240371 25.180122 BFGS: 81 10:52:38 -109.633037 26.927168 BFGS: 82 10:52:39 -114.354019 28.922215 BFGS: 83 10:52:39 -119.415735 30.948855 BFGS: 84 10:52:40 -124.857668 33.228511 BFGS: 85 10:52:40 -130.707735 35.680064 BFGS: 86 10:52:40 -136.986107 38.213110 BFGS: 87 10:52:41 -143.747724 41.129870 BFGS: 88 10:52:41 -150.996380 44.040961 BFGS: 89 10:52:42 -158.772644 47.162699 BFGS: 90 10:52:42 -167.114856 50.601097 BFGS: 91 10:52:43 -176.067351 54.163680 BFGS: 92 10:52:43 -185.665701 57.965601 BFGS: 93 10:52:44 -195.952268 62.112069 BFGS: 94 10:52:44 -206.986449 66.509167 BFGS: 95 10:52:45 -218.823313 71.259391 BFGS: 96 10:52:45 -231.492543 76.055482 BFGS: 97 10:52:46 -245.033025 81.091776 BFGS: 98 10:52:47 -259.484422 86.343230 BFGS: 99 10:52:47 -274.884362 91.776321 BFGS: 100 10:52:48 -291.271042 97.400883 BFGS: 101 10:52:48 -308.668001 103.258733 BFGS: 102 10:52:49 -327.124188 109.110459 BFGS: 103 10:52:50 -346.621363 114.703458 BFGS: 104 10:52:50 -367.127063 120.024602 BFGS: 105 10:52:51 -388.595359 124.659598 BFGS: 106 10:52:52 -410.928321 128.533187 BFGS: 107 10:52:52 -433.970276 131.122012 BFGS: 108 10:52:53 -457.540323 132.366329 BFGS: 109 10:52:54 -481.328146 131.279518 BFGS: 110 10:52:55 -504.874502 126.592030 BFGS: 111 10:52:55 -527.576610 117.452947 BFGS: 112 10:52:56 -548.483140 102.186993 BFGS: 113 10:52:57 -566.326766 78.690983 BFGS: 114 10:52:58 -579.270509 43.852389 BFGS: 115 10:52:59 -584.333321 7.279326 BFGS: 116 10:53:00 -584.422543 0.738491 BFGS: 117 10:53:01 -584.423994 0.014959 BFGS: 118 10:53:02 -584.423995 0.000182 BFGS: 119 10:53:03 -584.423995 0.000005 BFGS: 120 10:53:04 -584.423995 0.000000 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