element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_d_g Parameter names: ['a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2499', '0.61224648', '0.86542177', '0.66869671'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.61224648 0. 0. ] [0. 0.86542177 0.66869671]] spacegroup = 204 cell = [[8.2499, 0, 0], [0, 8.2499, 0], [0, 0, 8.2499]] ========================================= Step Time Energy fmax BFGS: 0 12:53:43 -83.309533 8.385621 BFGS: 1 12:53:44 -92.556031 3.539633 BFGS: 2 12:53:44 -95.001563 0.819322 BFGS: 3 12:53:44 -95.173361 0.650836 BFGS: 4 12:53:45 -96.143299 0.853391 BFGS: 5 12:53:45 -96.947862 0.625180 BFGS: 6 12:53:46 -97.664288 1.037497 BFGS: 7 12:53:46 -98.393463 1.663440 BFGS: 8 12:53:47 -99.085383 2.225684 BFGS: 9 12:53:47 -99.681133 2.615308 BFGS: 10 12:53:47 -100.177382 2.807517 BFGS: 11 12:53:48 -100.601203 2.769930 BFGS: 12 12:53:48 -100.982922 2.411183 BFGS: 13 12:53:49 -101.288088 1.797540 BFGS: 14 12:53:49 -101.577533 1.010763 BFGS: 15 12:53:49 -101.729932 0.670627 BFGS: 16 12:53:50 -101.794326 0.543647 BFGS: 17 12:53:50 -101.832887 0.591798 BFGS: 18 12:53:50 -101.860071 0.601270 BFGS: 19 12:53:51 -101.910409 0.761672 BFGS: 20 12:53:51 -101.962365 0.915741 BFGS: 21 12:53:51 -102.017548 1.016930 BFGS: 22 12:53:52 -102.075213 1.088544 BFGS: 23 12:53:52 -102.134795 1.140080 BFGS: 24 12:53:52 -102.195813 1.177428 BFGS: 25 12:53:53 -102.257878 1.204143 BFGS: 26 12:53:53 -102.320680 1.222560 BFGS: 27 12:53:53 -102.383962 1.234323 BFGS: 28 12:53:54 -102.447507 1.240656 BFGS: 29 12:53:54 -102.511126 1.242512 BFGS: 30 12:53:54 -102.574656 1.240653 BFGS: 31 12:53:54 -102.637955 1.235702 BFGS: 32 12:53:55 -102.700902 1.228178 BFGS: 33 12:53:55 -102.763390 1.218516 BFGS: 34 12:53:55 -102.825329 1.207083 BFGS: 35 12:53:56 -102.886644 1.194191 BFGS: 36 12:53:56 -102.947270 1.180103 BFGS: 37 12:53:56 -103.007156 1.165043 BFGS: 38 12:53:57 -103.066259 1.149201 BFGS: 39 12:53:57 -103.124545 1.132739 BFGS: 40 12:53:57 -103.181987 1.115793 BFGS: 41 12:53:58 -103.238565 1.098479 BFGS: 42 12:53:58 -103.294265 1.080895 BFGS: 43 12:53:58 -103.349076 1.063123 BFGS: 44 12:53:58 -103.402991 1.045232 BFGS: 45 12:53:59 -103.456008 1.027281 BFGS: 46 12:53:59 -103.508127 1.009320 BFGS: 47 12:53:59 -103.559349 0.991390 BFGS: 48 12:54:00 -103.609677 0.973525 BFGS: 49 12:54:00 -103.659118 0.955754 BFGS: 50 12:54:00 -103.707678 0.938101 BFGS: 51 12:54:01 -103.755363 0.920587 BFGS: 52 12:54:01 -103.802184 0.903228 BFGS: 53 12:54:01 -103.848148 0.886038 BFGS: 54 12:54:01 -103.893266 0.869028 BFGS: 55 12:54:02 -103.937547 0.852207 BFGS: 56 12:54:02 -103.981001 0.835584 BFGS: 57 12:54:02 -104.023640 0.819163 BFGS: 58 12:54:02 -104.065473 0.802950 BFGS: 59 12:54:03 -104.106512 0.786948 BFGS: 60 12:54:03 -104.146768 0.771160 BFGS: 61 12:54:03 -104.186251 0.755589 BFGS: 62 12:54:04 -104.224973 0.740235 BFGS: 63 12:54:04 -104.262944 0.725100 BFGS: 64 12:54:04 -104.300175 0.710183 BFGS: 65 12:54:04 -104.336678 0.695486 BFGS: 66 12:54:05 -104.372463 0.681007 BFGS: 67 12:54:05 -104.407540 0.666746 BFGS: 68 12:54:05 -104.441921 0.652701 BFGS: 69 12:54:05 -104.475616 0.638873 BFGS: 70 12:54:06 -104.508636 0.625260 BFGS: 71 12:54:06 -104.540990 0.611860 BFGS: 72 12:54:06 -104.572689 0.598673 BFGS: 73 12:54:06 -104.603744 0.585695 BFGS: 74 12:54:07 -104.634163 0.572926 BFGS: 75 12:54:07 -104.663958 0.560364 BFGS: 76 12:54:07 -104.693138 0.548006 BFGS: 77 12:54:07 -104.721712 0.535852 BFGS: 78 12:54:08 -104.749690 0.523899 BFGS: 79 12:54:08 -104.776954 0.512167 BFGS: 80 12:54:08 -104.803771 0.500551 BFGS: 81 12:54:08 -104.830018 0.489197 BFGS: 82 12:54:09 -104.855706 0.478033 BFGS: 83 12:54:09 -104.880845 0.467059 BFGS: 84 12:54:09 -104.905443 0.456273 BFGS: 85 12:54:10 -104.929509 0.445674 BFGS: 86 12:54:10 -104.953051 0.435258 BFGS: 87 12:54:10 -104.976079 0.425024 BFGS: 88 12:54:10 -104.998601 0.414970 BFGS: 89 12:54:11 -105.020625 0.405093 BFGS: 90 12:54:11 -105.042159 0.395392 BFGS: 91 12:54:11 -105.063211 0.385865 BFGS: 92 12:54:11 -105.083789 0.376508 BFGS: 93 12:54:12 -105.103902 0.367321 BFGS: 94 12:54:12 -105.123557 0.358300 BFGS: 95 12:54:12 -105.142762 0.349445 BFGS: 96 12:54:12 -105.161524 0.340752 BFGS: 97 12:54:13 -105.179850 0.332219 BFGS: 98 12:54:13 -105.197749 0.323845 BFGS: 99 12:54:13 -105.215228 0.315627 BFGS: 100 12:54:13 -105.232293 0.307564 BFGS: 101 12:54:14 -105.248951 0.299652 BFGS: 102 12:54:14 -105.265211 0.291891 BFGS: 103 12:54:14 -105.281078 0.284277 BFGS: 104 12:54:14 -105.296560 0.276809 BFGS: 105 12:54:15 -105.311662 0.269485 BFGS: 106 12:54:15 -105.326393 0.262302 BFGS: 107 12:54:15 -105.340757 0.255260 BFGS: 108 12:54:15 -105.354763 0.248354 BFGS: 109 12:54:16 -105.368415 0.241584 BFGS: 110 12:54:16 -105.381721 0.234948 BFGS: 111 12:54:16 -105.394686 0.228443 BFGS: 112 12:54:16 -105.407316 0.222068 BFGS: 113 12:54:16 -105.419618 0.215821 BFGS: 114 12:54:17 -105.431597 0.209699 BFGS: 115 12:54:17 -105.443260 0.203701 BFGS: 116 12:54:17 -105.454611 0.197824 BFGS: 117 12:54:17 -105.465657 0.192068 BFGS: 118 12:54:18 -105.476403 0.186429 BFGS: 119 12:54:18 -105.486854 0.180907 BFGS: 120 12:54:18 -105.497016 0.175498 BFGS: 121 12:54:19 -105.506895 0.170203 BFGS: 122 12:54:19 -105.516495 0.165018 BFGS: 123 12:54:19 -105.525821 0.159942 BFGS: 124 12:54:19 -105.534879 0.154973 BFGS: 125 12:54:20 -105.543674 0.150109 BFGS: 126 12:54:20 -105.552210 0.145349 BFGS: 127 12:54:20 -105.560493 0.140692 BFGS: 128 12:54:20 -105.568527 0.136134 BFGS: 129 12:54:21 -105.576316 0.131676 BFGS: 130 12:54:21 -105.583866 0.127315 BFGS: 131 12:54:21 -105.591181 0.123049 BFGS: 132 12:54:22 -105.598266 0.118878 BFGS: 133 12:54:22 -105.605124 0.114799 BFGS: 134 12:54:22 -105.611761 0.110812 BFGS: 135 12:54:23 -105.618180 0.106915 BFGS: 136 12:54:23 -105.624386 0.103107 BFGS: 137 12:54:23 -105.630382 0.099386 BFGS: 138 12:54:24 -105.636173 0.095751 BFGS: 139 12:54:24 -105.641764 0.092202 BFGS: 140 12:54:25 -105.647156 0.088737 BFGS: 141 12:54:25 -105.652355 0.085356 BFGS: 142 12:54:25 -105.657365 0.082057 BFGS: 143 12:54:26 -105.662188 0.078842 BFGS: 144 12:54:26 -105.666829 0.075710 BFGS: 145 12:54:26 -105.671291 0.072660 BFGS: 146 12:54:27 -105.675578 0.069695 BFGS: 147 12:54:27 -105.679693 0.066815 BFGS: 148 12:54:27 -105.683638 0.064024 BFGS: 149 12:54:28 -105.687418 0.061327 BFGS: 150 12:54:28 -105.691036 0.058729 BFGS: 151 12:54:28 -105.694494 0.056243 BFGS: 152 12:54:29 -105.697794 0.053888 BFGS: 153 12:54:29 -105.700941 0.051697 BFGS: 154 12:54:29 -105.703934 0.049734 BFGS: 155 12:54:29 -105.702197 0.036310 BFGS: 156 12:54:30 -105.705039 0.036796 BFGS: 157 12:54:30 -105.706867 0.076012 BFGS: 158 12:54:31 -105.708991 0.053056 BFGS: 159 12:54:31 -105.710935 0.043664 BFGS: 160 12:54:31 -105.712759 0.035193 BFGS: 161 12:54:32 -105.714469 0.028456 BFGS: 162 12:54:32 -105.716072 0.023013 BFGS: 163 12:54:32 -105.717573 0.018627 BFGS: 164 12:54:33 -105.718974 0.015099 BFGS: 165 12:54:33 -105.720277 0.012270 BFGS: 166 12:54:33 -105.721482 0.010010 BFGS: 167 12:54:34 -105.722591 0.009417 BFGS: 168 12:54:34 -105.723603 0.009202 BFGS: 169 12:54:34 -105.724520 0.008854 BFGS: 170 12:54:35 -105.725341 0.008393 BFGS: 171 12:54:35 -105.726067 0.007832 BFGS: 172 12:54:35 -105.726697 0.007182 BFGS: 173 12:54:35 -105.727233 0.006449 BFGS: 174 12:54:36 -105.727674 0.005633 BFGS: 175 12:54:36 -105.728021 0.004725 BFGS: 176 12:54:36 -105.728273 0.003700 BFGS: 177 12:54:37 -105.728431 0.002496 BFGS: 178 12:54:37 -105.728495 0.000941 BFGS: 179 12:54:37 -105.728497 0.000521 BFGS: 180 12:54:38 -105.728497 0.000463 BFGS: 181 12:54:38 -105.728498 0.000822 BFGS: 182 12:54:38 -105.728500 0.001594 BFGS: 183 12:54:38 -105.728502 0.002684 BFGS: 184 12:54:39 -105.728504 0.002881 BFGS: 185 12:54:39 -105.728505 0.002101 BFGS: 186 12:54:39 -105.728505 0.001120 BFGS: 187 12:54:40 -105.728505 0.000323 BFGS: 188 12:54:40 -105.728505 0.000012 BFGS: 189 12:54:40 -105.728505 0.000019 BFGS: 190 12:54:41 -105.728505 0.000003 BFGS: 191 12:54:41 -105.728505 0.000000 BFGS: 192 12:54:41 -105.728505 0.000000 BFGS: 193 12:54:42 -105.728505 0.000000 Minimization converged after 193 steps. Maximum force component: 9.668629465679346e-10 eV/Angstrom Maximum stress component: 2.127685552891455e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.45380340e-01 0.00000000e+00 4.60007722e-35] [3.54619660e-01 0.00000000e+00 0.00000000e+00] [5.90641845e-35 6.45380340e-01 0.00000000e+00] [0.00000000e+00 3.54619660e-01 0.00000000e+00] [2.87992212e-36 5.64924218e-35 6.45380340e-01] [0.00000000e+00 0.00000000e+00 3.54619660e-01] [1.45380340e-01 5.00000000e-01 5.00000000e-01] [8.54619660e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.45380340e-01 5.00000000e-01] [5.00000000e-01 8.54619660e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.45380340e-01] [5.00000000e-01 5.00000000e-01 8.54619660e-01] [1.46961259e-36 8.90301869e-01 7.11835604e-01] [1.39190444e-36 1.09698131e-01 7.11835604e-01] [0.00000000e+00 8.90301869e-01 2.88164396e-01] [2.61327089e-36 1.09698131e-01 2.88164396e-01] [7.11835604e-01 2.12751490e-36 8.90301869e-01] [7.11835604e-01 9.52027379e-38 1.09698131e-01] [2.88164396e-01 0.00000000e+00 8.90301869e-01] [2.88164396e-01 7.68642734e-36 1.09698131e-01] [8.90301869e-01 7.11835604e-01 3.80823029e-36] [1.09698131e-01 7.11835604e-01 0.00000000e+00] [8.90301869e-01 2.88164396e-01 0.00000000e+00] [1.09698131e-01 2.88164396e-01 6.16544403e-36] [5.00000000e-01 3.90301869e-01 2.11835604e-01] [5.00000000e-01 6.09698131e-01 2.11835604e-01] [5.00000000e-01 3.90301869e-01 7.88164396e-01] [5.00000000e-01 6.09698131e-01 7.88164396e-01] [2.11835604e-01 5.00000000e-01 3.90301869e-01] [2.11835604e-01 5.00000000e-01 6.09698131e-01] [7.88164396e-01 5.00000000e-01 3.90301869e-01] [7.88164396e-01 5.00000000e-01 6.09698131e-01] [3.90301869e-01 2.11835604e-01 5.00000000e-01] [6.09698131e-01 2.11835604e-01 5.00000000e-01] [3.90301869e-01 7.88164396e-01 5.00000000e-01] [6.09698131e-01 7.88164396e-01 5.00000000e-01]] cellpar = Cell([[10.189732713985517, 3.845479795285158e-36, 0.0], [1.949500767733965e-36, 10.189732713985517, 0.0], [0.0, 0.0, 10.189732713985517]]) forces = [[-9.66862947e-10 -3.27078523e-34 0.00000000e+00] [ 9.66862947e-10 -6.54157045e-34 0.00000000e+00] [-1.84980324e-46 -9.66862947e-10 -3.27078523e-34] [ 1.84980324e-46 9.66862947e-10 0.00000000e+00] [-3.27078523e-34 -1.23435411e-70 -9.66862947e-10] [ 0.00000000e+00 0.00000000e+00 9.66862947e-10] [-9.66862947e-10 -3.27078523e-34 0.00000000e+00] [ 9.66862947e-10 -3.27078523e-34 0.00000000e+00] [-1.84980324e-46 -9.66862947e-10 -3.27078523e-34] [ 1.84980324e-46 9.66862947e-10 -1.63539261e-34] [-3.27078523e-34 -1.23435411e-70 -9.66862947e-10] [-4.08848153e-35 -1.54294264e-71 9.66862947e-10] [-1.30831409e-33 -2.06743716e-11 4.42645103e-10] [ 1.30831409e-33 2.06743716e-11 4.42645103e-10] [-3.95542301e-48 -2.06743716e-11 -4.42645103e-10] [ 3.95542301e-48 2.06743716e-11 -4.42645103e-10] [ 4.42645103e-10 1.67048818e-46 -2.06743716e-11] [ 4.42645103e-10 1.67048818e-46 2.06743716e-11] [-4.42645103e-10 -1.67048818e-46 -2.06743716e-11] [-4.42645103e-10 -1.67048818e-46 2.06743716e-11] [-2.06743716e-11 4.42645103e-10 -1.30831409e-33] [ 2.06743716e-11 4.42645103e-10 1.30831409e-33] [-2.06743716e-11 -4.42645103e-10 0.00000000e+00] [ 2.06743716e-11 -4.42645103e-10 0.00000000e+00] [-6.54157045e-34 -2.06743716e-11 4.42645103e-10] [ 6.54157045e-34 2.06743716e-11 4.42645103e-10] [-3.95542301e-48 -2.06743716e-11 -4.42645103e-10] [ 3.95542301e-48 2.06743716e-11 -4.42645103e-10] [ 4.42645103e-10 -6.54157045e-34 -2.06743716e-11] [ 4.42645103e-10 6.54157045e-34 2.06743716e-11] [-4.42645103e-10 -1.67048818e-46 -2.06743716e-11] [-4.42645103e-10 -1.67048818e-46 2.06743716e-11] [-2.06743716e-11 4.42645103e-10 -6.54157045e-34] [ 2.06743716e-11 4.42645103e-10 6.54157045e-34] [-2.06743716e-11 -4.42645103e-10 0.00000000e+00] [ 2.06743716e-11 -4.42645103e-10 0.00000000e+00]] stress = [-2.12768555e-12 -2.12768555e-12 -2.12768555e-12 0.00000000e+00 0.00000000e+00 -3.16565518e-34] energy per atom = -2.849880980999073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0