element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -88.797713 36.3263 BFGS: 1 16:01:05 -102.722982 12.3121 BFGS: 2 16:01:05 -107.393985 10.5821 BFGS: 3 16:01:05 -105.881497 9.9101 BFGS: 4 16:01:05 -107.576602 7.3335 BFGS: 5 16:01:05 -106.898862 11.7917 BFGS: 6 16:01:05 -108.735822 9.3700 BFGS: 7 16:01:05 -106.044255 13.3628 BFGS: 8 16:01:05 -107.569915 12.6771 BFGS: 9 16:01:06 -106.944164 14.7455 BFGS: 10 16:01:06 -109.154553 8.8975 BFGS: 11 16:01:06 -107.177941 11.8069 BFGS: 12 16:01:06 -108.979117 9.2150 BFGS: 13 16:01:06 -106.437549 13.5963 BFGS: 14 16:01:06 -108.655932 11.0547 BFGS: 15 16:01:06 -106.707512 12.6935 BFGS: 16 16:01:06 -108.770103 10.2684 BFGS: 17 16:01:06 -106.213706 13.4923 BFGS: 18 16:01:06 -108.648367 10.8734 BFGS: 19 16:01:06 -107.125669 11.6289 BFGS: 20 16:01:06 -109.014897 11.1216 BFGS: 21 16:01:06 -105.654784 13.3659 BFGS: 22 16:01:06 -108.181042 10.8600 BFGS: 23 16:01:07 -107.174485 11.8175 BFGS: 24 16:01:07 -109.262169 11.7848 BFGS: 25 16:01:07 -106.618229 12.2918 BFGS: 26 16:01:07 -108.517132 10.9213 BFGS: 27 16:01:07 -107.585966 10.4835 BFGS: 28 16:01:07 -109.178423 10.8368 BFGS: 29 16:01:08 -106.711511 12.3835 BFGS: 30 16:01:08 -108.589616 11.1910 BFGS: 31 16:01:08 -107.298886 10.1934 BFGS: 32 16:01:08 -108.926101 10.5787 BFGS: 33 16:01:08 -106.509392 12.0637 BFGS: 34 16:01:08 -108.545180 10.9545 BFGS: 35 16:01:08 -107.168274 10.1306 BFGS: 36 16:01:08 -108.870558 10.3660 BFGS: 37 16:01:08 -106.460084 11.9082 BFGS: 38 16:01:09 -108.552576 10.8374 BFGS: 39 16:01:09 -107.082053 9.9707 BFGS: 40 16:01:09 -108.807918 10.1290 BFGS: 41 16:01:09 -106.457418 11.7444 BFGS: 42 16:01:09 -108.585252 10.7264 BFGS: 43 16:01:09 -107.010332 9.8471 BFGS: 44 16:01:09 -108.745637 9.9047 BFGS: 45 16:01:09 -106.477564 11.5552 BFGS: 46 16:01:09 -108.630688 10.6220 BFGS: 47 16:01:09 -106.957420 9.7552 BFGS: 48 16:01:09 -108.690954 9.7127 BFGS: 49 16:01:09 -106.515650 11.3593 BFGS: 50 16:01:10 -108.681031 10.5257 BFGS: 51 16:01:10 -106.916518 9.6961 BFGS: 52 16:01:10 -108.643670 9.5464 BFGS: 53 16:01:10 -106.561144 11.1348 BFGS: 54 16:01:10 -108.730725 10.4462 BFGS: 55 16:01:10 -106.880392 9.6838 BFGS: 56 16:01:10 -108.602437 9.3849 BFGS: 57 16:01:10 -107.075352 13.0263 BFGS: 58 16:01:10 -109.065388 10.2601 BFGS: 59 16:01:10 -106.621825 10.1408 BFGS: 60 16:01:10 -108.454874 9.6662 BFGS: 61 16:01:11 -106.843978 10.2796 BFGS: 62 16:01:11 -108.971871 9.6755 BFGS: 63 16:01:11 -106.661881 9.3999 BFGS: 64 16:01:11 -108.463233 8.9276 BFGS: 65 16:01:11 -106.978707 11.9277 BFGS: 66 16:01:11 -109.061335 9.5221 BFGS: 67 16:01:11 -106.671999 9.6126 BFGS: 68 16:01:11 -108.459156 9.2699 BFGS: 69 16:01:11 -106.920566 10.5141 BFGS: 70 16:01:11 -109.001736 9.5533 BFGS: 71 16:01:11 -106.713048 9.5647 BFGS: 72 16:01:11 -108.493182 9.3640 BFGS: 73 16:01:11 -106.909033 11.6675 BFGS: 74 16:01:11 -109.002740 10.1193 BFGS: 75 16:01:12 -106.679712 9.7968 BFGS: 76 16:01:12 -108.454413 9.5476 BFGS: 77 16:01:12 -106.805976 10.4217 BFGS: 78 16:01:12 -108.947069 9.9392 BFGS: 79 16:01:12 -106.659113 9.8237 BFGS: 80 16:01:12 -108.443737 9.3919 BFGS: 81 16:01:12 -106.896987 11.6659 BFGS: 82 16:01:12 -109.036603 10.0337 BFGS: 83 16:01:12 -106.552016 9.9809 BFGS: 84 16:01:12 -108.383328 9.4814 BFGS: 85 16:01:12 -107.043246 10.3994 BFGS: 86 16:01:12 -109.113498 9.3074 BFGS: 87 16:01:12 -106.465847 10.4852 BFGS: 88 16:01:12 -108.351382 8.8848 BFGS: 89 16:01:12 -107.178480 12.7315 BFGS: 90 16:01:12 -109.279064 9.8023 BFGS: 91 16:01:12 -106.299694 10.6799 BFGS: 92 16:01:12 -108.271509 9.2026 BFGS: 93 16:01:12 -107.369573 10.9260 BFGS: 94 16:01:12 -109.365517 8.5701 BFGS: 95 16:01:12 -106.191314 9.3625 BFGS: 96 16:01:12 -108.241243 8.7170 BFGS: 97 16:01:13 -107.210431 9.9671 BFGS: 98 16:01:13 -109.281986 8.4535 BFGS: 99 16:01:13 -106.376427 9.1388 BFGS: 100 16:01:13 -108.296589 8.6669 BFGS: 101 16:01:13 -107.223358 10.4992 BFGS: 102 16:01:13 -109.252566 8.8074 BFGS: 103 16:01:13 -106.504617 9.4339 BFGS: 104 16:01:13 -108.334816 8.9669 BFGS: 105 16:01:13 -107.295240 10.5603 BFGS: 106 16:01:13 -109.256273 8.9160 BFGS: 107 16:01:13 -106.571031 9.2685 BFGS: 108 16:01:13 -108.357753 9.0428 BFGS: 109 16:01:13 -107.310960 10.2936 BFGS: 110 16:01:13 -109.239958 8.9224 BFGS: 111 16:01:13 -106.652937 9.1523 BFGS: 112 16:01:13 -108.396399 9.1073 BFGS: 113 16:01:13 -107.334552 10.4068 BFGS: 114 16:01:13 -109.227761 9.1322 BFGS: 115 16:01:13 -106.717988 9.0460 BFGS: 116 16:01:13 -108.403385 8.9429 BFGS: 117 16:01:13 -107.441000 10.9545 BFGS: 118 16:01:13 -109.264127 8.7719 BFGS: 119 16:01:13 -106.659384 9.0216 BFGS: 120 16:01:13 -108.379479 8.8267 BFGS: 121 16:01:14 -107.408588 10.0152 BFGS: 122 16:01:14 -109.261052 8.7733 BFGS: 123 16:01:14 -106.714750 9.1484 BFGS: 124 16:01:14 -108.421506 9.0264 BFGS: 125 16:01:14 -107.406174 10.8119 BFGS: 126 16:01:14 -109.244910 9.1949 BFGS: 127 16:01:14 -106.757072 9.1586 BFGS: 128 16:01:14 -108.419220 8.9889 BFGS: 129 16:01:14 -107.495854 11.1106 BFGS: 130 16:01:14 -109.270991 8.7353 BFGS: 131 16:01:14 -107.060046 9.0412 BFGS: 132 16:01:14 -108.584783 9.3024 BFGS: 133 16:01:14 -108.534936 9.8438 BFGS: 134 16:01:14 -109.025077 8.2979 BFGS: 135 16:01:14 -109.126085 7.4450 BFGS: 136 16:01:14 -109.408878 8.2058 BFGS: 137 16:01:14 -109.482679 4.7308 BFGS: 138 16:01:15 -109.487694 4.5298 BFGS: 139 16:01:15 -109.504398 5.3309 BFGS: 140 16:01:15 -109.534611 1.5577 BFGS: 141 16:01:15 -109.538548 1.6989 BFGS: 142 16:01:15 -109.541634 1.7667 BFGS: 143 16:01:15 -109.545413 1.5479 BFGS: 144 16:01:15 -109.547902 1.3881 BFGS: 145 16:01:15 -109.551664 1.1191 BFGS: 146 16:01:15 -109.555077 0.9367 BFGS: 147 16:01:15 -109.558905 0.7829 BFGS: 148 16:01:15 -109.562964 0.8659 BFGS: 149 16:01:15 -109.567501 1.0486 BFGS: 150 16:01:15 -109.571023 0.9936 BFGS: 151 16:01:15 -109.573245 0.7650 BFGS: 152 16:01:15 -109.575052 0.6516 BFGS: 153 16:01:15 -109.577222 0.6219 BFGS: 154 16:01:15 -109.579563 0.5865 BFGS: 155 16:01:16 -109.581670 0.6340 BFGS: 156 16:01:16 -109.583383 0.5892 BFGS: 157 16:01:16 -109.585054 0.5023 BFGS: 158 16:01:16 -109.586608 0.4174 BFGS: 159 16:01:16 -109.587676 0.3644 BFGS: 160 16:01:16 -109.588191 0.3059 BFGS: 161 16:01:16 -109.588502 0.2964 BFGS: 162 16:01:16 -109.588791 0.3348 BFGS: 163 16:01:16 -109.589016 0.3550 BFGS: 164 16:01:16 -109.589203 0.3676 BFGS: 165 16:01:16 -109.589376 0.3509 BFGS: 166 16:01:16 -109.589619 0.3207 BFGS: 167 16:01:16 -109.589945 0.3798 BFGS: 168 16:01:16 -109.590357 0.3694 BFGS: 169 16:01:16 -109.590816 0.3613 BFGS: 170 16:01:16 -109.591293 0.3321 BFGS: 171 16:01:16 -109.591787 0.2700 BFGS: 172 16:01:16 -109.592158 0.2658 BFGS: 173 16:01:17 -109.592391 0.2777 BFGS: 174 16:01:17 -109.592554 0.3017 BFGS: 175 16:01:17 -109.592750 0.3307 BFGS: 176 16:01:17 -109.593048 0.3521 BFGS: 177 16:01:17 -109.593497 0.3394 BFGS: 178 16:01:17 -109.594085 0.2759 BFGS: 179 16:01:17 -109.594717 0.2509 BFGS: 180 16:01:17 -109.595386 0.2280 BFGS: 181 16:01:17 -109.595914 0.2301 BFGS: 182 16:01:17 -109.596249 0.2564 BFGS: 183 16:01:17 -109.596471 0.2860 BFGS: 184 16:01:17 -109.596741 0.3166 BFGS: 185 16:01:17 -109.597184 0.3531 BFGS: 186 16:01:17 -109.597958 0.3939 BFGS: 187 16:01:17 -109.598940 0.3783 BFGS: 188 16:01:17 -109.599593 0.3236 BFGS: 189 16:01:17 -109.599795 0.2942 BFGS: 190 16:01:17 -109.599854 0.2798 BFGS: 191 16:01:17 -109.599911 0.2785 BFGS: 192 16:01:17 -109.600009 0.2705 BFGS: 193 16:01:17 -109.600250 0.2682 BFGS: 194 16:01:17 -109.600748 0.2499 BFGS: 195 16:01:17 -109.601838 0.2326 BFGS: 196 16:01:17 -109.602800 0.2259 BFGS: 197 16:01:17 -109.603662 0.2147 BFGS: 198 16:01:18 -109.604322 0.1825 BFGS: 199 16:01:18 -109.604571 0.2246 BFGS: 200 16:01:18 -109.604590 0.2207 BFGS: 201 16:01:18 -109.604601 0.2187 BFGS: 202 16:01:18 -109.604604 0.2189 BFGS: 203 16:01:18 -109.604610 0.2271 BFGS: 204 16:01:18 -109.604615 0.2320 BFGS: 205 16:01:18 -109.604633 0.2458 BFGS: 206 16:01:18 -109.604672 0.2631 BFGS: 207 16:01:18 -109.604775 0.2917 BFGS: 208 16:01:18 -109.605017 0.3252 BFGS: 209 16:01:18 -109.605531 0.3403 BFGS: 210 16:01:18 -109.606389 0.3208 BFGS: 211 16:01:18 -109.607113 0.2348 BFGS: 212 16:01:18 -109.607472 0.1663 BFGS: 213 16:01:18 -109.607511 0.1789 BFGS: 214 16:01:18 -109.607517 0.1748 BFGS: 215 16:01:18 -109.607521 0.1764 BFGS: 216 16:01:18 -109.607530 0.1744 BFGS: 217 16:01:18 -109.607551 0.1741 BFGS: 218 16:01:18 -109.607606 0.1692 BFGS: 219 16:01:18 -109.607738 0.1677 BFGS: 220 16:01:18 -109.608087 0.1464 BFGS: 221 16:01:18 -109.608689 0.1061 BFGS: 222 16:01:18 -109.609544 0.1310 BFGS: 223 16:01:19 -109.610025 0.1666 BFGS: 224 16:01:19 -109.610152 0.1911 BFGS: 225 16:01:19 -109.610163 0.1937 BFGS: 226 16:01:19 -109.610166 0.1941 BFGS: 227 16:01:19 -109.610169 0.1986 BFGS: 228 16:01:19 -109.610172 0.2008 BFGS: 229 16:01:19 -109.610189 0.2060 BFGS: 230 16:01:19 -109.610230 0.2096 BFGS: 231 16:01:19 -109.610342 0.2071 BFGS: 232 16:01:19 -109.610580 0.1835 BFGS: 233 16:01:19 -109.610956 0.1203 BFGS: 234 16:01:19 -109.611273 0.0467 BFGS: 235 16:01:19 -109.611396 0.0170 BFGS: 236 16:01:19 -109.611414 0.0084 BFGS: 237 16:01:19 -109.611416 0.0084 BFGS: 238 16:01:19 -109.611415 0.0082 BFGS: 239 16:01:19 -109.611415 0.0084 BFGS: 240 16:01:19 -109.611415 0.0085 BFGS: 241 16:01:20 -109.611415 0.0087 BFGS: 242 16:01:20 -109.611415 0.0089 BFGS: 243 16:01:20 -109.611415 0.0092 BFGS: 244 16:01:20 -109.611415 0.0096 BFGS: 245 16:01:20 -109.611415 0.0102 BFGS: 246 16:01:20 -109.611417 0.0108 BFGS: 247 16:01:20 -109.611419 0.0106 BFGS: 248 16:01:20 -109.611422 0.0094 BFGS: 249 16:01:20 -109.611423 0.0082 BFGS: 250 16:01:20 -109.611423 0.0078 BFGS: 251 16:01:20 -109.611423 0.0077 BFGS: 252 16:01:20 -109.611423 0.0077 BFGS: 253 16:01:20 -109.611423 0.0078 BFGS: 254 16:01:20 -109.611423 0.0078 BFGS: 255 16:01:20 -109.611423 0.0078 BFGS: 256 16:01:20 -109.611423 0.0078 BFGS: 257 16:01:20 -109.611423 0.0079 BFGS: 258 16:01:20 -109.611423 0.0079 BFGS: 259 16:01:20 -109.611423 0.0081 BFGS: 260 16:01:20 -109.611424 0.0083 BFGS: 261 16:01:20 -109.611426 0.0092 BFGS: 262 16:01:20 -109.611431 0.0152 BFGS: 263 16:01:20 -109.611440 0.0383 BFGS: 264 16:01:20 -109.611451 0.0576 BFGS: 265 16:01:20 -109.611474 0.0487 BFGS: 266 16:01:21 -109.611489 0.0096 BFGS: 267 16:01:21 -109.611491 0.0521 BFGS: 268 16:01:21 -109.611495 0.0191 BFGS: 269 16:01:21 -109.611499 0.0069 BFGS: 270 16:01:21 -109.611505 0.0226 BFGS: 271 16:01:21 -109.611508 0.0432 BFGS: 272 16:01:21 -109.611512 0.0111 BFGS: 273 16:01:21 -109.611515 0.0087 BFGS: 274 16:01:21 -109.611516 0.0203 BFGS: 275 16:01:21 -109.611518 0.0025 BFGS: 276 16:01:21 -109.611518 0.0020 BFGS: 277 16:01:21 -109.611518 0.0040 BFGS: 278 16:01:21 -109.611518 0.0007 BFGS: 279 16:01:21 -109.611518 0.0001 BFGS: 280 16:01:21 -109.611518 0.0000 BFGS: 281 16:01:21 -109.611518 0.0000 BFGS: 282 16:01:21 -109.611518 0.0000 BFGS: 283 16:01:21 -109.611518 0.0000 BFGS: 284 16:01:21 -109.611518 0.0000 BFGS: 285 16:01:21 -109.611518 0.0000 BFGS: 286 16:01:21 -109.611518 0.0000 Minimization converged after 286 steps. Maximum force component: 5.248926004668946e-09 eV/Angstrom Maximum stress component: 1.8733545422190844e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90492695 0.25 0.19800717] [0.09507305 0.75 0.80199283] [0.69315957 0.25 0.09342935] [0.30684043 0.75 0.90657065] [0.59510199 0.25 0.30201338] [0.40489801 0.75 0.69798662] [0.80686974 0.25 0.40659099] [0.19313026 0.75 0.59340901] [0.25002338 0.25 0.24998874] [0.74997662 0.75 0.75001126] [0.75003757 0.25 0.75002172] [0.24996243 0.75 0.24997828] [0.11674981 0.25 0.12453449] [0.88325019 0.75 0.87546551] [0.62379324 0.25 0.87570907] [0.37620676 0.75 0.12429093] [0.38327369 0.25 0.37547071] [0.61672631 0.75 0.62452929] [0.87625208 0.25 0.62430632] [0.12374792 0.75 0.37569368]] cellpar = Cell([[6.213594729907711, -9.763193612140986e-18, 0.0835143566510991], [1.0379566451912831e-17, 5.49472058058144, -1.9821386754360375e-17], [-0.24975169875280598, -2.093201024198529e-17, 6.18734256389816]]) forces = [[-2.73988455e-09 1.38176200e-27 8.11843165e-10] [ 2.73988455e-09 -1.38176200e-27 -8.11843165e-10] [ 1.69068838e-09 -8.56136967e-27 1.73696238e-09] [-1.69068838e-09 8.56136967e-27 -1.73696238e-09] [ 3.01395448e-09 -5.65115127e-27 3.06264461e-10] [-3.01395448e-09 5.65115127e-27 -3.06264461e-10] [-8.56852122e-10 1.24459970e-26 -3.23385917e-09] [ 8.56852122e-10 -1.24459970e-26 3.23385917e-09] [-2.79248019e-09 1.90490738e-26 -4.29387161e-09] [ 2.79248019e-09 -1.90490748e-26 4.29387161e-09] [-2.55096728e-09 -1.41902722e-26 5.24892600e-09] [ 2.55096728e-09 1.41902722e-26 -5.24892600e-09] [ 1.93072385e-10 -1.50903438e-26 4.29542340e-09] [-1.93072385e-10 1.50903438e-26 -4.29542340e-09] [ 1.90041870e-09 3.78185763e-27 -1.93925167e-09] [-1.90041870e-09 -3.78185763e-27 1.93925167e-09] [ 2.36891910e-09 -4.28916218e-27 1.96416093e-10] [-2.36891910e-09 4.28916218e-27 -1.96416093e-10] [ 8.83899654e-11 1.35189327e-26 -3.96381424e-09] [-8.83899654e-11 -1.35189327e-26 3.96381424e-09]] stress = [ 1.87335454e-10 8.71804736e-12 1.41417863e-10 4.67332657e-30 -1.40903036e-12 -3.41031059e-28] energy per atom = -5.394448876147643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2BC2_mP20_11_4e_2e_4e, while relaxed is A2BC2_mC20_12_2i_ab_2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.