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 16:02:32 45.357170 444.385213 BFGS: 1 16:02:32 -21.911453 212.848773 BFGS: 2 16:02:33 -32.849078 209.649276 BFGS: 3 16:02:33 -54.679871 130.568562 BFGS: 4 16:02:34 -66.704264 83.856225 BFGS: 5 16:02:34 -74.348315 50.663991 BFGS: 6 16:02:35 -78.750223 28.152872 BFGS: 7 16:02:35 -80.602817 16.654004 BFGS: 8 16:02:36 -81.520453 9.969623 BFGS: 9 16:02:36 -82.047766 5.745474 BFGS: 10 16:02:36 -82.400895 2.902006 BFGS: 11 16:02:37 -82.674171 2.123302 BFGS: 12 16:02:37 -82.911019 2.128587 BFGS: 13 16:02:38 -83.132109 2.314544 BFGS: 14 16:02:38 -83.350145 2.771662 BFGS: 15 16:02:39 -83.567812 3.582655 BFGS: 16 16:02:39 -83.787187 4.288011 BFGS: 17 16:02:40 -84.009077 4.911930 BFGS: 18 16:02:40 -84.233549 5.475885 BFGS: 19 16:02:41 -84.463725 5.979249 BFGS: 20 16:02:41 -84.702214 6.424756 BFGS: 21 16:02:42 -84.951329 6.816000 BFGS: 22 16:02:42 -85.213144 7.156783 BFGS: 23 16:02:42 -85.489512 7.450867 BFGS: 24 16:02:43 -85.782091 7.701862 BFGS: 25 16:02:43 -86.092358 7.913167 BFGS: 26 16:02:44 -86.421636 8.087927 BFGS: 27 16:02:45 -86.771113 8.229019 BFGS: 28 16:02:45 -87.141872 8.339048 BFGS: 29 16:02:46 -87.534906 8.420351 BFGS: 30 16:02:46 -87.951140 8.475007 BFGS: 31 16:02:46 -88.391724 8.510528 BFGS: 32 16:02:47 -88.861259 8.516966 BFGS: 33 16:02:48 -89.356043 8.501403 BFGS: 34 16:02:48 -89.877207 8.465609 BFGS: 35 16:02:49 -90.425534 8.410641 BFGS: 36 16:02:49 -91.002127 8.329198 BFGS: 37 16:02:50 -91.610612 8.237312 BFGS: 38 16:02:50 -92.251736 8.126589 BFGS: 39 16:02:51 -92.923479 7.999686 BFGS: 40 16:02:52 -93.624620 7.857720 BFGS: 41 16:02:52 -94.354135 7.975478 BFGS: 42 16:02:53 -95.109818 8.109513 BFGS: 43 16:02:53 -95.892873 8.244902 BFGS: 44 16:02:54 -96.704653 8.407502 BFGS: 45 16:02:54 -97.545150 8.546901 BFGS: 46 16:02:55 -98.417195 8.689305 BFGS: 47 16:02:55 -99.322406 8.835269 BFGS: 48 16:02:56 -100.263395 9.008698 BFGS: 49 16:02:57 -101.243697 9.164082 BFGS: 50 16:02:57 -102.265846 9.324841 BFGS: 51 16:02:58 -103.338560 9.492849 BFGS: 52 16:02:58 -104.462657 9.675153 BFGS: 53 16:02:59 -105.640404 9.859267 BFGS: 54 16:03:00 -106.867244 10.051645 BFGS: 55 16:03:00 -108.146145 10.253153 BFGS: 56 16:03:01 -109.480282 10.464709 BFGS: 57 16:03:01 -110.873059 10.687292 BFGS: 58 16:03:02 -112.328124 10.921942 BFGS: 59 16:03:03 -113.849396 11.169768 BFGS: 60 16:03:03 -115.441087 11.431943 BFGS: 61 16:03:04 -117.107735 11.709713 BFGS: 62 16:03:05 -118.854242 12.004395 BFGS: 63 16:03:05 -120.685915 12.317374 BFGS: 64 16:03:06 -122.608519 12.650103 BFGS: 65 16:03:07 -124.625015 13.003519 BFGS: 66 16:03:07 -126.740417 13.378738 BFGS: 67 16:03:08 -128.964219 13.862327 BFGS: 68 16:03:09 -131.314137 14.289608 BFGS: 69 16:03:10 -133.790938 14.807525 BFGS: 70 16:03:10 -136.400827 15.290241 BFGS: 71 16:03:11 -139.154256 15.802551 BFGS: 72 16:03:12 -142.059531 16.361975 BFGS: 73 16:03:13 -145.129662 16.934531 BFGS: 74 16:03:14 -148.376828 17.682426 BFGS: 75 16:03:15 -151.814992 18.497171 BFGS: 76 16:03:15 -155.458578 19.345106 BFGS: 77 16:03:16 -159.321920 20.223242 BFGS: 78 16:03:17 -163.418246 21.126335 BFGS: 79 16:03:18 -167.757900 22.045905 BFGS: 80 16:03:18 -172.345829 23.014614 BFGS: 81 16:03:19 -177.172010 23.921836 BFGS: 82 16:03:20 -182.218711 24.808593 BFGS: 83 16:03:21 -187.431627 25.615255 BFGS: 84 16:03:22 -192.713440 26.306554 BFGS: 85 16:03:23 -197.907813 26.779918 BFGS: 86 16:03:24 -202.924607 27.025037 BFGS: 87 16:03:25 -207.659644 27.000241 BFGS: 88 16:03:25 -212.017322 26.658236 BFGS: 89 16:03:26 -215.935923 26.005652 BFGS: 90 16:03:27 -219.413233 25.137934 BFGS: 91 16:03:28 -222.518722 24.154203 BFGS: 92 16:03:29 -225.341856 23.150272 BFGS: 93 16:03:30 -227.985128 22.202169 BFGS: 94 16:03:31 -230.509488 21.366633 BFGS: 95 16:03:32 -232.960741 20.660085 BFGS: 96 16:03:32 -235.359162 22.930319 BFGS: 97 16:03:33 -237.723777 25.679162 BFGS: 98 16:03:34 -240.063741 28.074186 BFGS: 99 16:03:35 -242.380883 30.168275 BFGS: 100 16:03:36 -244.670387 31.944202 BFGS: 101 16:03:37 -246.925998 33.430720 BFGS: 102 16:03:39 -249.137271 34.632206 BFGS: 103 16:03:40 -251.293522 35.545358 BFGS: 104 16:03:41 -253.373699 36.160676 BFGS: 105 16:03:42 -255.364468 36.452890 BFGS: 106 16:03:43 -257.247220 36.381393 BFGS: 107 16:03:44 -259.002786 35.883920 BFGS: 108 16:03:45 -260.610680 34.870246 BFGS: 109 16:03:46 -262.066398 33.168126 BFGS: 110 16:03:47 -263.366586 30.438321 BFGS: 111 16:03:48 -264.561622 25.906467 BFGS: 112 16:03:49 -265.786369 16.953434 BFGS: 113 16:03:50 -266.726751 8.763251 BFGS: 114 16:03:51 -267.557793 5.190303 BFGS: 115 16:03:52 -267.691204 2.148442 BFGS: 116 16:03:54 -267.710684 1.188103 BFGS: 117 16:03:55 -267.717458 0.874185 BFGS: 118 16:03:56 -267.724841 0.289016 BFGS: 119 16:03:57 -267.726123 0.090252 BFGS: 120 16:03:58 -267.726253 0.013737 BFGS: 121 16:03:59 -267.726254 0.000969 BFGS: 122 16:04:00 -267.726254 0.000020 BFGS: 123 16:04:01 -267.726254 0.000000 BFGS: 124 16:04:02 -267.726254 0.000000 BFGS: 125 16:04:03 -267.726254 0.000000 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