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 17:22:53 -83.309533 8.3856 BFGS: 1 17:22:53 -92.556031 3.5396 BFGS: 2 17:22:53 -95.001563 0.8193 BFGS: 3 17:22:53 -95.173361 0.6508 BFGS: 4 17:22:53 -96.143299 0.8534 BFGS: 5 17:22:53 -96.947862 0.6252 BFGS: 6 17:22:53 -97.664288 1.0375 BFGS: 7 17:22:53 -98.393463 1.6634 BFGS: 8 17:22:53 -99.085383 2.2257 BFGS: 9 17:22:54 -99.681133 2.6153 BFGS: 10 17:22:54 -100.177382 2.8075 BFGS: 11 17:22:54 -100.601203 2.7699 BFGS: 12 17:22:54 -100.982922 2.4112 BFGS: 13 17:22:54 -101.288088 1.7975 BFGS: 14 17:22:54 -101.577533 1.0108 BFGS: 15 17:22:54 -101.729932 0.6706 BFGS: 16 17:22:54 -101.794326 0.5436 BFGS: 17 17:22:54 -101.832887 0.5918 BFGS: 18 17:22:54 -101.860071 0.6013 BFGS: 19 17:22:54 -101.910409 0.7617 BFGS: 20 17:22:54 -101.962365 0.9157 BFGS: 21 17:22:54 -102.017548 1.0169 BFGS: 22 17:22:54 -102.075213 1.0885 BFGS: 23 17:22:54 -102.134795 1.1401 BFGS: 24 17:22:54 -102.195813 1.1774 BFGS: 25 17:22:55 -102.257878 1.2041 BFGS: 26 17:22:55 -102.320680 1.2226 BFGS: 27 17:22:55 -102.383962 1.2343 BFGS: 28 17:22:55 -102.447507 1.2407 BFGS: 29 17:22:55 -102.511126 1.2425 BFGS: 30 17:22:55 -102.574656 1.2407 BFGS: 31 17:22:55 -102.637955 1.2357 BFGS: 32 17:22:55 -102.700902 1.2282 BFGS: 33 17:22:55 -102.763390 1.2185 BFGS: 34 17:22:55 -102.825329 1.2071 BFGS: 35 17:22:55 -102.886644 1.1942 BFGS: 36 17:22:55 -102.947270 1.1801 BFGS: 37 17:22:55 -103.007156 1.1650 BFGS: 38 17:22:55 -103.066259 1.1492 BFGS: 39 17:22:55 -103.124545 1.1327 BFGS: 40 17:22:55 -103.181987 1.1158 BFGS: 41 17:22:55 -103.238565 1.0985 BFGS: 42 17:22:55 -103.294265 1.0809 BFGS: 43 17:22:55 -103.349076 1.0631 BFGS: 44 17:22:55 -103.402991 1.0452 BFGS: 45 17:22:55 -103.456008 1.0273 BFGS: 46 17:22:55 -103.508127 1.0093 BFGS: 47 17:22:55 -103.559349 0.9914 BFGS: 48 17:22:55 -103.609677 0.9735 BFGS: 49 17:22:55 -103.659118 0.9558 BFGS: 50 17:22:55 -103.707678 0.9381 BFGS: 51 17:22:55 -103.755363 0.9206 BFGS: 52 17:22:55 -103.802184 0.9032 BFGS: 53 17:22:56 -103.848148 0.8860 BFGS: 54 17:22:56 -103.893266 0.8690 BFGS: 55 17:22:56 -103.937547 0.8522 BFGS: 56 17:22:56 -103.981001 0.8356 BFGS: 57 17:22:56 -104.023640 0.8192 BFGS: 58 17:22:56 -104.065473 0.8029 BFGS: 59 17:22:56 -104.106512 0.7869 BFGS: 60 17:22:56 -104.146768 0.7712 BFGS: 61 17:22:56 -104.186251 0.7556 BFGS: 62 17:22:56 -104.224973 0.7402 BFGS: 63 17:22:56 -104.262944 0.7251 BFGS: 64 17:22:56 -104.300175 0.7102 BFGS: 65 17:22:56 -104.336678 0.6955 BFGS: 66 17:22:56 -104.372463 0.6810 BFGS: 67 17:22:56 -104.407540 0.6667 BFGS: 68 17:22:56 -104.441921 0.6527 BFGS: 69 17:22:56 -104.475616 0.6389 BFGS: 70 17:22:56 -104.508636 0.6253 BFGS: 71 17:22:56 -104.540990 0.6119 BFGS: 72 17:22:56 -104.572689 0.5987 BFGS: 73 17:22:56 -104.603744 0.5857 BFGS: 74 17:22:56 -104.634163 0.5729 BFGS: 75 17:22:56 -104.663958 0.5604 BFGS: 76 17:22:56 -104.693138 0.5480 BFGS: 77 17:22:56 -104.721712 0.5359 BFGS: 78 17:22:57 -104.749690 0.5239 BFGS: 79 17:22:57 -104.776954 0.5122 BFGS: 80 17:22:57 -104.803771 0.5006 BFGS: 81 17:22:57 -104.830018 0.4892 BFGS: 82 17:22:57 -104.855706 0.4780 BFGS: 83 17:22:57 -104.880845 0.4671 BFGS: 84 17:22:57 -104.905443 0.4563 BFGS: 85 17:22:57 -104.929509 0.4457 BFGS: 86 17:22:57 -104.953051 0.4353 BFGS: 87 17:22:57 -104.976079 0.4250 BFGS: 88 17:22:57 -104.998601 0.4150 BFGS: 89 17:22:57 -105.020625 0.4051 BFGS: 90 17:22:57 -105.042159 0.3954 BFGS: 91 17:22:57 -105.063211 0.3859 BFGS: 92 17:22:57 -105.083789 0.3765 BFGS: 93 17:22:58 -105.103902 0.3673 BFGS: 94 17:22:58 -105.123557 0.3583 BFGS: 95 17:22:58 -105.142762 0.3494 BFGS: 96 17:22:58 -105.161524 0.3408 BFGS: 97 17:22:58 -105.179850 0.3322 BFGS: 98 17:22:58 -105.197749 0.3238 BFGS: 99 17:22:58 -105.215228 0.3156 BFGS: 100 17:22:58 -105.232293 0.3076 BFGS: 101 17:22:58 -105.248951 0.2997 BFGS: 102 17:22:58 -105.265211 0.2919 BFGS: 103 17:22:58 -105.281078 0.2843 BFGS: 104 17:22:58 -105.296560 0.2768 BFGS: 105 17:22:58 -105.311662 0.2695 BFGS: 106 17:22:58 -105.326393 0.2623 BFGS: 107 17:22:58 -105.340757 0.2553 BFGS: 108 17:22:58 -105.354763 0.2484 BFGS: 109 17:22:58 -105.368415 0.2416 BFGS: 110 17:22:58 -105.381721 0.2349 BFGS: 111 17:22:58 -105.394686 0.2284 BFGS: 112 17:22:59 -105.407316 0.2221 BFGS: 113 17:22:59 -105.419618 0.2158 BFGS: 114 17:22:59 -105.431597 0.2097 BFGS: 115 17:22:59 -105.443260 0.2037 BFGS: 116 17:22:59 -105.454611 0.1978 BFGS: 117 17:22:59 -105.465657 0.1921 BFGS: 118 17:22:59 -105.476403 0.1864 BFGS: 119 17:22:59 -105.486854 0.1809 BFGS: 120 17:22:59 -105.497016 0.1755 BFGS: 121 17:22:59 -105.506895 0.1702 BFGS: 122 17:22:59 -105.516495 0.1650 BFGS: 123 17:22:59 -105.525821 0.1599 BFGS: 124 17:22:59 -105.534879 0.1550 BFGS: 125 17:22:59 -105.543674 0.1501 BFGS: 126 17:22:59 -105.552210 0.1453 BFGS: 127 17:22:59 -105.560493 0.1407 BFGS: 128 17:22:59 -105.568527 0.1361 BFGS: 129 17:22:59 -105.576316 0.1317 BFGS: 130 17:22:59 -105.583866 0.1273 BFGS: 131 17:22:59 -105.591181 0.1230 BFGS: 132 17:22:59 -105.598266 0.1189 BFGS: 133 17:22:59 -105.605124 0.1148 BFGS: 134 17:22:59 -105.611761 0.1108 BFGS: 135 17:22:59 -105.618180 0.1069 BFGS: 136 17:22:59 -105.624386 0.1031 BFGS: 137 17:22:59 -105.630382 0.0994 BFGS: 138 17:22:59 -105.636173 0.0958 BFGS: 139 17:22:59 -105.641764 0.0922 BFGS: 140 17:22:59 -105.647156 0.0887 BFGS: 141 17:22:59 -105.652355 0.0854 BFGS: 142 17:22:59 -105.657365 0.0821 BFGS: 143 17:22:59 -105.662188 0.0788 BFGS: 144 17:23:00 -105.666829 0.0757 BFGS: 145 17:23:00 -105.671291 0.0727 BFGS: 146 17:23:00 -105.675578 0.0697 BFGS: 147 17:23:00 -105.679693 0.0668 BFGS: 148 17:23:00 -105.683638 0.0640 BFGS: 149 17:23:00 -105.687418 0.0613 BFGS: 150 17:23:00 -105.691036 0.0587 BFGS: 151 17:23:00 -105.694494 0.0562 BFGS: 152 17:23:00 -105.697794 0.0539 BFGS: 153 17:23:00 -105.700941 0.0517 BFGS: 154 17:23:00 -105.703934 0.0497 BFGS: 155 17:23:00 -105.702197 0.0363 BFGS: 156 17:23:00 -105.705039 0.0368 BFGS: 157 17:23:00 -105.706867 0.0760 BFGS: 158 17:23:00 -105.708991 0.0531 BFGS: 159 17:23:00 -105.710935 0.0437 BFGS: 160 17:23:00 -105.712759 0.0352 BFGS: 161 17:23:00 -105.714469 0.0285 BFGS: 162 17:23:00 -105.716072 0.0230 BFGS: 163 17:23:00 -105.717573 0.0186 BFGS: 164 17:23:00 -105.718974 0.0151 BFGS: 165 17:23:00 -105.720277 0.0123 BFGS: 166 17:23:00 -105.721482 0.0100 BFGS: 167 17:23:00 -105.722591 0.0094 BFGS: 168 17:23:00 -105.723603 0.0092 BFGS: 169 17:23:00 -105.724520 0.0089 BFGS: 170 17:23:00 -105.725341 0.0084 BFGS: 171 17:23:01 -105.726067 0.0078 BFGS: 172 17:23:01 -105.726697 0.0072 BFGS: 173 17:23:01 -105.727233 0.0064 BFGS: 174 17:23:01 -105.727674 0.0056 BFGS: 175 17:23:01 -105.728021 0.0047 BFGS: 176 17:23:01 -105.728273 0.0037 BFGS: 177 17:23:01 -105.728431 0.0025 BFGS: 178 17:23:01 -105.728495 0.0009 BFGS: 179 17:23:01 -105.728497 0.0005 BFGS: 180 17:23:01 -105.728497 0.0005 BFGS: 181 17:23:01 -105.728498 0.0008 BFGS: 182 17:23:01 -105.728500 0.0016 BFGS: 183 17:23:01 -105.728502 0.0027 BFGS: 184 17:23:01 -105.728504 0.0029 BFGS: 185 17:23:01 -105.728505 0.0021 BFGS: 186 17:23:01 -105.728505 0.0011 BFGS: 187 17:23:01 -105.728505 0.0003 BFGS: 188 17:23:01 -105.728505 0.0000 BFGS: 189 17:23:01 -105.728505 0.0000 BFGS: 190 17:23:01 -105.728505 0.0000 BFGS: 191 17:23:01 -105.728505 0.0000 BFGS: 192 17:23:01 -105.728505 0.0000 BFGS: 193 17:23:01 -105.728505 0.0000 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