element(s): ['N', 'O'] AFLOW prototype label: A2B5_hP14_194_bc_fh Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6013', '1.1782086', '0.42288663', '0.86938668'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.42288663] [0.86938668 0.73877336 0.25 ]] spacegroup = 194 cell = [[5.6013, 0, 0], [-2.80065, 4.8508680942178, 0], [0, 0, 6.5995]] ========================================= Step Time Energy fmax BFGS: 0 11:30:15 45.357170 444.3852 BFGS: 1 11:30:16 -21.911453 212.8488 BFGS: 2 11:30:16 -32.849078 209.6493 BFGS: 3 11:30:17 -54.679871 130.5686 BFGS: 4 11:30:17 -66.704264 83.8562 BFGS: 5 11:30:18 -74.348315 50.6640 BFGS: 6 11:30:18 -78.750223 28.1529 BFGS: 7 11:30:19 -80.602817 16.6540 BFGS: 8 11:30:19 -81.520453 9.9696 BFGS: 9 11:30:19 -82.047766 5.7455 BFGS: 10 11:30:19 -82.400895 2.9020 BFGS: 11 11:30:20 -82.674171 2.1233 BFGS: 12 11:30:20 -82.911019 2.1286 BFGS: 13 11:30:21 -83.132109 2.3145 BFGS: 14 11:30:21 -83.350145 2.7717 BFGS: 15 11:30:22 -83.567812 3.5827 BFGS: 16 11:30:22 -83.787187 4.2880 BFGS: 17 11:30:22 -84.009077 4.9119 BFGS: 18 11:30:22 -84.233549 5.4759 BFGS: 19 11:30:23 -84.463725 5.9792 BFGS: 20 11:30:23 -84.702214 6.4248 BFGS: 21 11:30:23 -84.951329 6.8160 BFGS: 22 11:30:24 -85.213144 7.1568 BFGS: 23 11:30:24 -85.489512 7.4509 BFGS: 24 11:30:24 -85.782091 7.7019 BFGS: 25 11:30:25 -86.092358 7.9132 BFGS: 26 11:30:25 -86.421636 8.0879 BFGS: 27 11:30:25 -86.771113 8.2290 BFGS: 28 11:30:25 -87.141872 8.3390 BFGS: 29 11:30:26 -87.534906 8.4204 BFGS: 30 11:30:26 -87.951140 8.4750 BFGS: 31 11:30:26 -88.391724 8.5105 BFGS: 32 11:30:26 -88.861259 8.5170 BFGS: 33 11:30:26 -89.356043 8.5014 BFGS: 34 11:30:26 -89.877207 8.4656 BFGS: 35 11:30:27 -90.425534 8.4106 BFGS: 36 11:30:27 -91.002127 8.3292 BFGS: 37 11:30:27 -91.610612 8.2373 BFGS: 38 11:30:28 -92.251736 8.1266 BFGS: 39 11:30:28 -92.923479 7.9997 BFGS: 40 11:30:28 -93.624620 7.8577 BFGS: 41 11:30:28 -94.354135 7.9755 BFGS: 42 11:30:28 -95.109818 8.1095 BFGS: 43 11:30:28 -95.892873 8.2449 BFGS: 44 11:30:29 -96.704653 8.4075 BFGS: 45 11:30:29 -97.545150 8.5469 BFGS: 46 11:30:29 -98.417195 8.6893 BFGS: 47 11:30:29 -99.322406 8.8353 BFGS: 48 11:30:29 -100.263395 9.0087 BFGS: 49 11:30:29 -101.243697 9.1641 BFGS: 50 11:30:29 -102.265846 9.3248 BFGS: 51 11:30:29 -103.338560 9.4928 BFGS: 52 11:30:29 -104.462657 9.6752 BFGS: 53 11:30:29 -105.640404 9.8593 BFGS: 54 11:30:29 -106.867244 10.0516 BFGS: 55 11:30:29 -108.146145 10.2532 BFGS: 56 11:30:29 -109.480282 10.4647 BFGS: 57 11:30:29 -110.873059 10.6873 BFGS: 58 11:30:29 -112.328124 10.9219 BFGS: 59 11:30:29 -113.849396 11.1698 BFGS: 60 11:30:30 -115.441087 11.4319 BFGS: 61 11:30:30 -117.107735 11.7097 BFGS: 62 11:30:30 -118.854242 12.0044 BFGS: 63 11:30:30 -120.685915 12.3174 BFGS: 64 11:30:30 -122.608519 12.6501 BFGS: 65 11:30:30 -124.625015 13.0035 BFGS: 66 11:30:30 -126.740417 13.3787 BFGS: 67 11:30:30 -128.964219 13.8623 BFGS: 68 11:30:30 -131.314137 14.2896 BFGS: 69 11:30:30 -133.790938 14.8075 BFGS: 70 11:30:30 -136.400827 15.2902 BFGS: 71 11:30:30 -139.154256 15.8026 BFGS: 72 11:30:30 -142.059531 16.3620 BFGS: 73 11:30:30 -145.129662 16.9345 BFGS: 74 11:30:30 -148.376828 17.6824 BFGS: 75 11:30:30 -151.814992 18.4972 BFGS: 76 11:30:31 -155.458578 19.3451 BFGS: 77 11:30:31 -159.321920 20.2232 BFGS: 78 11:30:31 -163.418246 21.1263 BFGS: 79 11:30:31 -167.757900 22.0459 BFGS: 80 11:30:31 -172.345829 23.0146 BFGS: 81 11:30:31 -177.172010 23.9218 BFGS: 82 11:30:31 -182.218711 24.8086 BFGS: 83 11:30:31 -187.431627 25.6153 BFGS: 84 11:30:31 -192.713440 26.3066 BFGS: 85 11:30:31 -197.907813 26.7799 BFGS: 86 11:30:31 -202.924607 27.0250 BFGS: 87 11:30:31 -207.659644 27.0002 BFGS: 88 11:30:31 -212.017322 26.6582 BFGS: 89 11:30:31 -215.935923 26.0057 BFGS: 90 11:30:31 -219.413233 25.1379 BFGS: 91 11:30:31 -222.518722 24.1542 BFGS: 92 11:30:31 -225.341856 23.1503 BFGS: 93 11:30:31 -227.985128 22.2022 BFGS: 94 11:30:31 -230.509488 21.3666 BFGS: 95 11:30:31 -232.960741 20.6601 BFGS: 96 11:30:31 -235.359162 22.9303 BFGS: 97 11:30:31 -237.723777 25.6792 BFGS: 98 11:30:31 -240.063741 28.0742 BFGS: 99 11:30:32 -242.380883 30.1683 BFGS: 100 11:30:32 -244.670387 31.9442 BFGS: 101 11:30:32 -246.925998 33.4307 BFGS: 102 11:30:32 -249.137271 34.6322 BFGS: 103 11:30:32 -251.293522 35.5454 BFGS: 104 11:30:32 -253.373699 36.1607 BFGS: 105 11:30:32 -255.364468 36.4529 BFGS: 106 11:30:32 -257.247220 36.3814 BFGS: 107 11:30:32 -259.002786 35.8839 BFGS: 108 11:30:32 -260.610680 34.8702 BFGS: 109 11:30:32 -262.066398 33.1681 BFGS: 110 11:30:32 -263.366586 30.4383 BFGS: 111 11:30:32 -264.561622 25.9065 BFGS: 112 11:30:32 -265.786369 16.9534 BFGS: 113 11:30:32 -266.726751 8.7633 BFGS: 114 11:30:32 -267.557793 5.1903 BFGS: 115 11:30:32 -267.691204 2.1484 BFGS: 116 11:30:32 -267.710684 1.1881 BFGS: 117 11:30:32 -267.717458 0.8742 BFGS: 118 11:30:33 -267.724841 0.2890 BFGS: 119 11:30:33 -267.726123 0.0903 BFGS: 120 11:30:34 -267.726253 0.0137 BFGS: 121 11:30:34 -267.726254 0.0010 BFGS: 122 11:30:35 -267.726254 0.0000 BFGS: 123 11:30:35 -267.726254 0.0000 BFGS: 124 11:30:36 -267.726254 0.0000 BFGS: 125 11:30:36 -267.726254 0.0000 Minimization converged after 125 steps. Maximum force component: 8.725692653199517e-09 eV/Angstrom Maximum stress component: 2.10651425246315e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.91307888e-33 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.01488073e-33 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.26441924e-01] [6.66666667e-01 3.33333333e-01 2.64419235e-02] [6.66666667e-01 3.33333333e-01 4.73558076e-01] [3.33333333e-01 6.66666667e-01 9.73558076e-01] [7.87243704e-01 5.74487408e-01 2.50000000e-01] [4.25512592e-01 2.12756296e-01 2.50000000e-01] [7.87243704e-01 2.12756296e-01 2.50000000e-01] [2.12756296e-01 4.25512592e-01 7.50000000e-01] [5.74487408e-01 7.87243704e-01 7.50000000e-01] [2.12756296e-01 7.87243704e-01 7.50000000e-01]] cellpar = Cell([[3.48042441843565, -2.123172138468758e-17, 4.025989439376276e-35], [-1.740212209217825, 3.0141359623169657, 3.254164009443155e-35], [5.596625164270308e-35, -3.3220371510734483e-35, 4.796431534323881]]) forces = [[-1.02501308e-28 7.60874888e-29 1.43931408e-64] [ 1.02501308e-28 -7.60874888e-29 -1.43931408e-64] [ 2.74557076e-30 -1.58515602e-30 -3.02697386e-29] [-1.37278538e-30 7.92578008e-31 2.01798257e-29] [ 3.66076101e-30 6.34062406e-30 2.70127022e-09] [-1.83038050e-30 3.17031203e-30 2.70127022e-09] [-2.74557076e-30 -7.92578008e-30 -2.70127022e-09] [-3.16208658e-44 -3.17031203e-30 -2.70127022e-09] [-1.04870505e-24 8.72569265e-09 1.26123911e-29] [-7.55667150e-09 -4.36284633e-09 -2.52247821e-30] [ 7.55667150e-09 -4.36284633e-09 7.56743464e-30] [ 3.28970150e-25 -8.72569265e-09 -1.52480209e-43] [ 7.55667150e-09 4.36284633e-09 1.63652087e-43] [-7.55667150e-09 4.36284633e-09 -1.11718774e-44]] stress = [-2.80776849e-11 -2.80776849e-11 2.10651425e-10 1.81885505e-32 -3.15034936e-32 7.16583429e-27] energy per atom = -19.123303881905592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0