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 13:46:45 45.357170 444.3852 BFGS: 1 13:46:45 -21.911453 212.8488 BFGS: 2 13:46:45 -32.849078 209.6493 BFGS: 3 13:46:45 -54.679871 130.5686 BFGS: 4 13:46:46 -66.704264 83.8562 BFGS: 5 13:46:46 -74.348315 50.6640 BFGS: 6 13:46:46 -78.750223 28.1529 BFGS: 7 13:46:46 -80.602817 16.6540 BFGS: 8 13:46:46 -81.520453 9.9696 BFGS: 9 13:46:46 -82.047766 5.7455 BFGS: 10 13:46:47 -82.400895 2.9020 BFGS: 11 13:46:47 -82.674171 2.1233 BFGS: 12 13:46:47 -82.911019 2.1286 BFGS: 13 13:46:47 -83.132109 2.3145 BFGS: 14 13:46:47 -83.350145 2.7717 BFGS: 15 13:46:47 -83.567812 3.5827 BFGS: 16 13:46:47 -83.787187 4.2880 BFGS: 17 13:46:47 -84.009077 4.9119 BFGS: 18 13:46:47 -84.233549 5.4759 BFGS: 19 13:46:47 -84.463725 5.9792 BFGS: 20 13:46:48 -84.702214 6.4248 BFGS: 21 13:46:48 -84.951329 6.8160 BFGS: 22 13:46:48 -85.213144 7.1568 BFGS: 23 13:46:48 -85.489512 7.4509 BFGS: 24 13:46:48 -85.782091 7.7019 BFGS: 25 13:46:48 -86.092358 7.9132 BFGS: 26 13:46:48 -86.421636 8.0879 BFGS: 27 13:46:48 -86.771113 8.2290 BFGS: 28 13:46:48 -87.141872 8.3390 BFGS: 29 13:46:48 -87.534906 8.4204 BFGS: 30 13:46:48 -87.951140 8.4750 BFGS: 31 13:46:48 -88.391724 8.5105 BFGS: 32 13:46:48 -88.861259 8.5170 BFGS: 33 13:46:48 -89.356043 8.5014 BFGS: 34 13:46:49 -89.877207 8.4656 BFGS: 35 13:46:49 -90.425534 8.4106 BFGS: 36 13:46:49 -91.002127 8.3292 BFGS: 37 13:46:49 -91.610612 8.2373 BFGS: 38 13:46:49 -92.251736 8.1266 BFGS: 39 13:46:49 -92.923479 7.9997 BFGS: 40 13:46:49 -93.624620 7.8577 BFGS: 41 13:46:50 -94.354135 7.9755 BFGS: 42 13:46:50 -95.109818 8.1095 BFGS: 43 13:46:50 -95.892873 8.2449 BFGS: 44 13:46:50 -96.704653 8.4075 BFGS: 45 13:46:50 -97.545150 8.5469 BFGS: 46 13:46:51 -98.417195 8.6893 BFGS: 47 13:46:51 -99.322406 8.8353 BFGS: 48 13:46:51 -100.263395 9.0087 BFGS: 49 13:46:51 -101.243697 9.1641 BFGS: 50 13:46:51 -102.265846 9.3248 BFGS: 51 13:46:52 -103.338560 9.4928 BFGS: 52 13:46:52 -104.462657 9.6752 BFGS: 53 13:46:52 -105.640404 9.8593 BFGS: 54 13:46:52 -106.867244 10.0516 BFGS: 55 13:46:52 -108.146145 10.2532 BFGS: 56 13:46:53 -109.480282 10.4647 BFGS: 57 13:46:53 -110.873059 10.6873 BFGS: 58 13:46:53 -112.328124 10.9219 BFGS: 59 13:46:53 -113.849396 11.1698 BFGS: 60 13:46:53 -115.441087 11.4319 BFGS: 61 13:46:54 -117.107735 11.7097 BFGS: 62 13:46:54 -118.854242 12.0044 BFGS: 63 13:46:54 -120.685915 12.3174 BFGS: 64 13:46:54 -122.608519 12.6501 BFGS: 65 13:46:54 -124.625015 13.0035 BFGS: 66 13:46:55 -126.740417 13.3787 BFGS: 67 13:46:55 -128.964219 13.8623 BFGS: 68 13:46:55 -131.314137 14.2896 BFGS: 69 13:46:55 -133.790938 14.8075 BFGS: 70 13:46:55 -136.400827 15.2902 BFGS: 71 13:46:56 -139.154256 15.8026 BFGS: 72 13:46:56 -142.059531 16.3620 BFGS: 73 13:46:56 -145.129662 16.9345 BFGS: 74 13:46:56 -148.376828 17.6824 BFGS: 75 13:46:56 -151.814992 18.4972 BFGS: 76 13:46:57 -155.458578 19.3451 BFGS: 77 13:46:57 -159.321920 20.2232 BFGS: 78 13:46:57 -163.418246 21.1263 BFGS: 79 13:46:57 -167.757900 22.0459 BFGS: 80 13:46:58 -172.345829 23.0146 BFGS: 81 13:46:58 -177.172010 23.9218 BFGS: 82 13:46:58 -182.218711 24.8086 BFGS: 83 13:46:58 -187.431627 25.6153 BFGS: 84 13:46:58 -192.713440 26.3066 BFGS: 85 13:46:59 -197.907813 26.7799 BFGS: 86 13:46:59 -202.924607 27.0250 BFGS: 87 13:46:59 -207.659644 27.0002 BFGS: 88 13:46:59 -212.017322 26.6582 BFGS: 89 13:47:00 -215.935923 26.0057 BFGS: 90 13:47:00 -219.413233 25.1379 BFGS: 91 13:47:00 -222.518722 24.1542 BFGS: 92 13:47:01 -225.341856 23.1503 BFGS: 93 13:47:01 -227.985128 22.2022 BFGS: 94 13:47:01 -230.509488 21.3666 BFGS: 95 13:47:01 -232.960741 20.6601 BFGS: 96 13:47:02 -235.359162 22.9303 BFGS: 97 13:47:02 -237.723777 25.6792 BFGS: 98 13:47:02 -240.063741 28.0742 BFGS: 99 13:47:03 -242.380883 30.1683 BFGS: 100 13:47:03 -244.670387 31.9442 BFGS: 101 13:47:03 -246.925998 33.4307 BFGS: 102 13:47:04 -249.137271 34.6322 BFGS: 103 13:47:04 -251.293522 35.5454 BFGS: 104 13:47:05 -253.373699 36.1607 BFGS: 105 13:47:05 -255.364468 36.4529 BFGS: 106 13:47:06 -257.247220 36.3814 BFGS: 107 13:47:06 -259.002786 35.8839 BFGS: 108 13:47:06 -260.610680 34.8702 BFGS: 109 13:47:07 -262.066398 33.1681 BFGS: 110 13:47:07 -263.366586 30.4383 BFGS: 111 13:47:07 -264.561622 25.9065 BFGS: 112 13:47:08 -265.786369 16.9534 BFGS: 113 13:47:08 -266.726751 8.7633 BFGS: 114 13:47:08 -267.557793 5.1903 BFGS: 115 13:47:09 -267.691204 2.1484 BFGS: 116 13:47:09 -267.710684 1.1881 BFGS: 117 13:47:10 -267.717458 0.8742 BFGS: 118 13:47:10 -267.724841 0.2890 BFGS: 119 13:47:11 -267.726123 0.0903 BFGS: 120 13:47:11 -267.726253 0.0137 BFGS: 121 13:47:12 -267.726254 0.0010 BFGS: 122 13:47:12 -267.726254 0.0000 BFGS: 123 13:47:13 -267.726254 0.0000 BFGS: 124 13:47:13 -267.726254 0.0000 BFGS: 125 13:47:14 -267.726254 0.0000 Minimization converged after 125 steps. Maximum force component: 8.725337081611243e-09 eV/Angstrom Maximum stress component: 2.106711206578763e-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 = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.52644192] [0.66666667 0.33333333 0.02644192] [0.66666667 0.33333333 0.47355808] [0.33333333 0.66666667 0.97355808] [0.7872437 0.57448741 0.25 ] [0.42551259 0.2127563 0.25 ] [0.7872437 0.2127563 0.25 ] [0.2127563 0.42551259 0.75 ] [0.57448741 0.7872437 0.75 ] [0.2127563 0.7872437 0.75 ]] cellpar = Cell([[3.4804244184356485, -1.2072194451036214e-17, 1.2023620561233285e-34], [-1.7402122092178243, 3.0141359623169657, 1.3183838380205658e-34], [2.168257477177317e-34, 2.765284801498327e-34, 4.796431534323881]]) forces = [[-1.46430440e-29 -2.53624963e-29 -2.12108575e-63] [-1.46430440e-29 2.53624963e-29 1.10935623e-63] [ 4.57595126e-31 -7.92578008e-31 -3.46673823e-65] [-4.28995431e-31 7.43041882e-31 3.25006709e-65] [ 1.22028353e-43 -3.17031203e-30 2.70165327e-09] [ 1.83038050e-30 1.55751962e-43 2.70165327e-09] [-1.83038050e-30 3.17031203e-30 -2.70165327e-09] [ 5.49114151e-30 -1.55777357e-43 -2.70165327e-09] [-1.95967585e-25 8.72533708e-09 -2.52247821e-30] [-7.55636357e-09 -4.36266854e-09 -5.38883651e-43] [ 7.55636357e-09 -4.36266854e-09 1.26123911e-29] [-5.23767316e-25 -8.72533708e-09 -5.55676675e-43] [ 7.55636357e-09 4.36266854e-09 5.38883651e-43] [-7.55636357e-09 4.36266854e-09 1.67930241e-44]] stress = [-2.80878414e-11 -2.80878414e-11 2.10671121e-10 1.13678441e-33 -1.96896835e-33 4.01290518e-27] energy per atom = -19.12330388190558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0