element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB3C5_mP36_14_e_3e_5e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9037', '1.167643', '0.82552475', '100.5003', '0.76853278', '0.46173331', '0.71610528', '0.74929145', '0.6182714', '0.36936301', '0.70862503', '0.58342621', '0.10836944', '0.74810023', '0.75310949', '0.19048801', '0.92859147', '0.39539913', '0.807213', '0.81149724', '0.60300832', '0.61004268', '0.66951051', '0.50517794', '0.87505691', '0.66613066', '0.37350895', '0.55977676', '0.69835959', '0.65415424', '0.22252105'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.23146722 0.46173331 0.51536194] [0.25070855 0.6182714 0.88134554] [0.29137497 0.58342621 0.18300553] [0.25189977 0.75310949 0.06141176] [0.07140853 0.39539913 0.26419553] [0.18850276 0.60300832 0.57846008] [0.33048949 0.50517794 0.45543258] [0.33386934 0.37350895 0.77409258] [0.30164041 0.65415424 0.07911936]] spacegroup = 14 cell = [[11.1282, 0, 0], [0, 9.2287, 0], [-4.6701018886785, 0, 4.5565182364786]] ========================================= Step Time Energy fmax BFGS: 0 14:16:19 41.497043 15.6436 BFGS: 1 14:16:19 29.701835 14.3478 BFGS: 2 14:16:19 18.698854 12.9933 BFGS: 3 14:16:19 8.748272 11.8881 BFGS: 4 14:16:19 -0.237894 10.5471 BFGS: 5 14:16:19 -8.217654 9.3606 BFGS: 6 14:16:19 -15.252514 8.3124 BFGS: 7 14:16:19 -21.381058 7.3857 BFGS: 8 14:16:19 -26.685608 6.5662 BFGS: 9 14:16:19 -31.248390 5.8417 BFGS: 10 14:16:19 -35.127838 5.2018 BFGS: 11 14:16:19 -38.476099 4.6373 BFGS: 12 14:16:19 -41.366985 4.1368 BFGS: 13 14:16:19 -43.968692 3.6914 BFGS: 14 14:16:19 -46.333919 3.2916 BFGS: 15 14:16:19 -48.512125 2.9304 BFGS: 16 14:16:20 -50.535690 2.6016 BFGS: 17 14:16:20 -52.505711 2.7836 BFGS: 18 14:16:20 -54.556138 3.4165 BFGS: 19 14:16:20 -56.576084 4.1829 BFGS: 20 14:16:20 -58.665393 4.6728 BFGS: 21 14:16:20 -60.745686 4.3918 BFGS: 22 14:16:21 -62.708433 3.2410 BFGS: 23 14:16:21 -64.805317 3.7267 BFGS: 24 14:16:21 -67.502007 8.0618 BFGS: 25 14:16:22 -70.721544 7.2966 BFGS: 26 14:16:23 -72.308113 3.2250 BFGS: 27 14:16:23 -73.466367 3.1440 BFGS: 28 14:16:24 -74.664241 2.9015 BFGS: 29 14:16:24 -75.852490 3.1123 BFGS: 30 14:16:24 -77.169552 3.5184 BFGS: 31 14:16:25 -78.666829 3.9778 BFGS: 32 14:16:25 -80.510793 5.8534 BFGS: 33 14:16:26 -82.259584 8.2388 BFGS: 34 14:16:26 -83.661088 4.3351 BFGS: 35 14:16:26 -84.606175 4.8903 BFGS: 36 14:16:27 -85.315714 4.3836 BFGS: 37 14:16:27 -85.924895 2.7894 BFGS: 38 14:16:28 -86.766669 1.8746 BFGS: 39 14:16:28 -87.297464 1.5183 BFGS: 40 14:16:28 -87.697817 1.3592 BFGS: 41 14:16:29 -87.999773 1.2215 BFGS: 42 14:16:29 -88.267367 1.0560 BFGS: 43 14:16:29 -88.504067 1.0322 BFGS: 44 14:16:29 -88.713247 1.0135 BFGS: 45 14:16:29 -88.896592 0.9967 BFGS: 46 14:16:29 -89.061438 0.9807 BFGS: 47 14:16:29 -89.206535 0.9669 BFGS: 48 14:16:30 -89.337938 0.9549 BFGS: 49 14:16:30 -89.458077 0.9326 BFGS: 50 14:16:30 -89.571332 0.9235 BFGS: 51 14:16:31 -89.676754 0.9115 BFGS: 52 14:16:31 -89.777914 0.8998 BFGS: 53 14:16:31 -89.875126 0.8861 BFGS: 54 14:16:31 -89.970959 0.8694 BFGS: 55 14:16:31 -90.059168 0.8539 BFGS: 56 14:16:32 -90.152844 0.8377 BFGS: 57 14:16:32 -90.245063 0.8189 BFGS: 58 14:16:33 -90.336943 0.8034 BFGS: 59 14:16:33 -90.427264 0.7830 BFGS: 60 14:16:33 -90.517329 0.7676 BFGS: 61 14:16:34 -90.605422 0.7457 BFGS: 62 14:16:34 -90.693156 0.7284 BFGS: 63 14:16:34 -90.776864 0.7066 BFGS: 64 14:16:34 -90.861634 0.6910 BFGS: 65 14:16:34 -90.945606 0.6711 BFGS: 66 14:16:34 -91.029296 0.6554 BFGS: 67 14:16:34 -91.113800 0.6362 BFGS: 68 14:16:35 -91.198182 0.6178 BFGS: 69 14:16:35 -91.282913 0.6129 BFGS: 70 14:16:35 -91.369991 0.6023 BFGS: 71 14:16:36 -91.460735 0.6154 BFGS: 72 14:16:36 -91.557677 0.5920 BFGS: 73 14:16:36 -91.661956 0.5950 BFGS: 74 14:16:36 -91.775248 0.6371 BFGS: 75 14:16:37 -91.903499 0.7031 BFGS: 76 14:16:37 -92.043439 0.7559 BFGS: 77 14:16:37 -92.192764 0.7720 BFGS: 78 14:16:37 -92.345967 0.7663 BFGS: 79 14:16:38 -92.495941 0.7301 BFGS: 80 14:16:38 -92.639262 0.7642 BFGS: 81 14:16:38 -92.774997 0.8093 BFGS: 82 14:16:39 -92.905453 0.8186 BFGS: 83 14:16:39 -93.033347 0.8147 BFGS: 84 14:16:40 -93.160432 0.8543 BFGS: 85 14:16:40 -93.286957 0.9238 BFGS: 86 14:16:41 -93.412342 0.9720 BFGS: 87 14:16:41 -93.532128 1.0015 BFGS: 88 14:16:42 -93.652384 1.0055 BFGS: 89 14:16:42 -93.768448 0.9946 BFGS: 90 14:16:42 -93.879544 0.9724 BFGS: 91 14:16:42 -93.985263 0.9397 BFGS: 92 14:16:43 -94.084797 0.9032 BFGS: 93 14:16:43 -94.179191 0.8620 BFGS: 94 14:16:43 -94.267775 0.8217 BFGS: 95 14:16:43 -94.351898 0.7786 BFGS: 96 14:16:44 -94.431043 0.7398 BFGS: 97 14:16:44 -94.506780 0.6993 BFGS: 98 14:16:44 -94.578249 0.6630 BFGS: 99 14:16:45 -94.647015 0.6264 BFGS: 100 14:16:45 -94.712462 0.5955 BFGS: 101 14:16:45 -94.775836 0.5625 BFGS: 102 14:16:45 -94.836561 0.5332 BFGS: 103 14:16:46 -94.895470 0.5027 BFGS: 104 14:16:46 -94.952289 0.4747 BFGS: 105 14:16:46 -95.007485 0.4461 BFGS: 106 14:16:47 -95.060983 0.4191 BFGS: 107 14:16:47 -95.113001 0.3919 BFGS: 108 14:16:48 -95.163578 0.3655 BFGS: 109 14:16:48 -95.212623 0.3389 BFGS: 110 14:16:48 -95.260305 0.3122 BFGS: 111 14:16:49 -95.306796 0.2909 BFGS: 112 14:16:49 -95.352326 0.2955 BFGS: 113 14:16:50 -95.396554 0.3084 BFGS: 114 14:16:50 -95.439988 0.3181 BFGS: 115 14:16:51 -95.482122 0.3335 BFGS: 116 14:16:51 -95.523609 0.3468 BFGS: 117 14:16:52 -95.563809 0.3603 BFGS: 118 14:16:52 -95.603440 0.3711 BFGS: 119 14:16:52 -95.641883 0.3818 BFGS: 120 14:16:52 -95.679757 0.3895 BFGS: 121 14:16:53 -95.716596 0.3968 BFGS: 122 14:16:53 -95.752847 0.4013 BFGS: 123 14:16:54 -95.788193 0.4051 BFGS: 124 14:16:54 -95.822961 0.4064 BFGS: 125 14:16:54 -95.856927 0.4069 BFGS: 126 14:16:54 -95.890350 0.4052 BFGS: 127 14:16:54 -95.923052 0.4025 BFGS: 128 14:16:55 -95.955268 0.3981 BFGS: 129 14:16:55 -95.986825 0.3927 BFGS: 130 14:16:55 -96.017979 0.3860 BFGS: 131 14:16:56 -96.048508 0.3781 BFGS: 132 14:16:56 -96.078738 0.3990 BFGS: 133 14:16:56 -96.108345 0.3929 BFGS: 134 14:16:57 -96.137812 0.4344 BFGS: 135 14:16:57 -96.166612 0.4172 BFGS: 136 14:16:57 -96.195541 0.4612 BFGS: 137 14:16:58 -96.223728 0.4346 BFGS: 138 14:16:58 -96.252042 0.4744 BFGS: 139 14:16:58 -96.279610 0.4479 BFGS: 140 14:16:59 -96.307432 0.4713 BFGS: 141 14:16:59 -96.334583 0.4600 BFGS: 142 14:16:59 -96.361928 0.4557 BFGS: 143 14:17:00 -96.388862 0.4644 BFGS: 144 14:17:00 -96.415832 0.4335 BFGS: 145 14:17:01 -96.442658 0.4600 BFGS: 146 14:17:01 -96.469344 0.4038 BFGS: 147 14:17:01 -96.496118 0.4461 BFGS: 148 14:17:02 -96.522566 0.3699 BFGS: 149 14:17:02 -96.549290 0.4140 BFGS: 150 14:17:03 -96.575566 0.3389 BFGS: 151 14:17:03 -96.602189 0.3642 BFGS: 152 14:17:03 -96.628373 0.3091 BFGS: 153 14:17:04 -96.654859 0.3144 BFGS: 154 14:17:04 -96.680959 0.2806 BFGS: 155 14:17:04 -96.707281 0.2757 BFGS: 156 14:17:05 -96.733239 0.2598 BFGS: 157 14:17:05 -96.759348 0.2531 BFGS: 158 14:17:05 -96.785076 0.2529 BFGS: 159 14:17:06 -96.810898 0.2478 BFGS: 160 14:17:06 -96.836286 0.2611 BFGS: 161 14:17:06 -96.861733 0.2564 BFGS: 162 14:17:07 -96.886659 0.2811 BFGS: 163 14:17:07 -96.911636 0.2718 BFGS: 164 14:17:08 -96.935967 0.3084 BFGS: 165 14:17:08 -96.960384 0.2863 BFGS: 166 14:17:08 -96.983980 0.3410 BFGS: 167 14:17:09 -97.007755 0.2933 BFGS: 168 14:17:09 -97.030472 0.3792 BFGS: 169 14:17:09 -97.053505 0.2929 BFGS: 170 14:17:10 -97.075276 0.4173 BFGS: 171 14:17:10 -97.097384 0.3027 BFGS: 172 14:17:10 -97.118309 0.4374 BFGS: 173 14:17:11 -97.139358 0.3282 BFGS: 174 14:17:11 -97.159674 0.4405 BFGS: 175 14:17:11 -97.179769 0.3519 BFGS: 176 14:17:12 -97.199390 0.4355 BFGS: 177 14:17:12 -97.218554 0.3568 BFGS: 178 14:17:12 -97.237562 0.4158 BFGS: 179 14:17:12 -97.256004 0.3413 BFGS: 180 14:17:13 -97.274567 0.3771 BFGS: 181 14:17:13 -97.292583 0.3069 BFGS: 182 14:17:13 -97.310943 0.3195 BFGS: 183 14:17:13 -97.328918 0.2561 BFGS: 184 14:17:14 -97.347424 0.2495 BFGS: 185 14:17:14 -97.365803 0.1972 BFGS: 186 14:17:15 -97.384888 0.1968 BFGS: 187 14:17:15 -97.404123 0.2035 BFGS: 188 14:17:16 -97.424243 0.2119 BFGS: 189 14:17:16 -97.444706 0.2176 BFGS: 190 14:17:16 -97.466287 0.2245 BFGS: 191 14:17:17 -97.487831 0.2281 BFGS: 192 14:17:17 -97.510998 0.3570 BFGS: 193 14:17:17 -97.532398 0.2572 BFGS: 194 14:17:17 -97.556715 0.4735 BFGS: 195 14:17:18 -97.579074 0.3589 BFGS: 196 14:17:18 -97.603123 0.4603 BFGS: 197 14:17:18 -97.627320 0.4688 BFGS: 198 14:17:19 -97.652141 0.5204 BFGS: 199 14:17:19 -97.677183 0.5471 BFGS: 200 14:17:19 -97.702465 0.5925 BFGS: 201 14:17:20 -97.727793 0.6248 BFGS: 202 14:17:20 -97.753089 0.6665 BFGS: 203 14:17:20 -97.778211 0.6989 BFGS: 204 14:17:21 -97.803077 0.7364 BFGS: 205 14:17:21 -97.827553 0.7650 BFGS: 206 14:17:22 -97.851579 0.7958 BFGS: 207 14:17:22 -97.875042 0.8169 BFGS: 208 14:17:22 -97.897918 0.8381 BFGS: 209 14:17:23 -97.920123 0.8483 BFGS: 210 14:17:23 -97.941964 0.8574 BFGS: 211 14:17:24 -97.962794 0.8539 BFGS: 212 14:17:24 -97.982956 0.8490 BFGS: 213 14:17:25 -98.002395 0.8312 BFGS: 214 14:17:25 -98.021174 0.8115 BFGS: 215 14:17:25 -98.039046 0.7799 BFGS: 216 14:17:26 -98.056094 0.7472 BFGS: 217 14:17:26 -98.072302 0.7047 BFGS: 218 14:17:27 -98.087769 0.6623 BFGS: 219 14:17:27 -98.102471 0.6130 BFGS: 220 14:17:27 -98.116501 0.5651 BFGS: 221 14:17:27 -98.129829 0.5135 BFGS: 222 14:17:28 -98.142553 0.4649 BFGS: 223 14:17:28 -98.154636 0.4153 BFGS: 224 14:17:28 -98.166194 0.3701 BFGS: 225 14:17:28 -98.177182 0.3262 BFGS: 226 14:17:29 -98.187735 0.2873 BFGS: 227 14:17:30 -98.197794 0.2661 BFGS: 228 14:17:30 -98.207514 0.2591 BFGS: 229 14:17:30 -98.216813 0.2523 BFGS: 230 14:17:31 -98.225861 0.2453 BFGS: 231 14:17:31 -98.234553 0.2389 BFGS: 232 14:17:32 -98.243066 0.2323 BFGS: 233 14:17:33 -98.251281 0.2262 BFGS: 234 14:17:33 -98.259370 0.2200 BFGS: 235 14:17:34 -98.267207 0.2148 BFGS: 236 14:17:34 -98.274961 0.2155 BFGS: 237 14:17:35 -98.282487 0.2152 BFGS: 238 14:17:35 -98.289969 0.2152 BFGS: 239 14:17:36 -98.297228 0.2145 BFGS: 240 14:17:36 -98.304498 0.2141 BFGS: 241 14:17:36 -98.311516 0.2129 BFGS: 242 14:17:37 -98.318598 0.2121 BFGS: 243 14:17:37 -98.325405 0.2107 BFGS: 244 14:17:38 -98.332293 0.2095 BFGS: 245 14:17:39 -98.338935 0.2079 BFGS: 246 14:17:39 -98.345620 0.2064 BFGS: 247 14:17:39 -98.352117 0.2046 BFGS: 248 14:17:39 -98.358611 0.2028 BFGS: 249 14:17:40 -98.364963 0.2009 BFGS: 250 14:17:40 -98.371281 0.1990 BFGS: 251 14:17:41 -98.377483 0.1969 BFGS: 252 14:17:42 -98.383633 0.1948 BFGS: 253 14:17:42 -98.389680 0.1928 BFGS: 254 14:17:42 -98.395663 0.1906 BFGS: 255 14:17:43 -98.401551 0.1884 BFGS: 256 14:17:43 -98.407369 0.1862 BFGS: 257 14:17:43 -98.413094 0.1841 BFGS: 258 14:17:44 -98.418744 0.1818 BFGS: 259 14:17:44 -98.424301 0.1797 BFGS: 260 14:17:44 -98.429781 0.1775 BFGS: 261 14:17:45 -98.435169 0.1754 BFGS: 262 14:17:45 -98.440476 0.1733 BFGS: 263 14:17:46 -98.445690 0.1713 BFGS: 264 14:17:46 -98.450822 0.1692 BFGS: 265 14:17:46 -98.455860 0.1673 BFGS: 266 14:17:47 -98.460816 0.1653 BFGS: 267 14:17:48 -98.465675 0.1635 BFGS: 268 14:17:48 -98.470454 0.1616 BFGS: 269 14:17:48 -98.475134 0.1599 BFGS: 270 14:17:49 -98.479704 0.1581 BFGS: 271 14:17:49 -98.484205 0.1565 BFGS: 272 14:17:50 -98.488633 0.1548 BFGS: 273 14:17:50 -98.492954 0.1532 BFGS: 274 14:17:50 -98.497212 0.1515 BFGS: 275 14:17:51 -98.501354 0.1499 BFGS: 276 14:17:51 -98.505449 0.1482 BFGS: 277 14:17:52 -98.509410 0.1465 BFGS: 278 14:17:52 -98.513354 0.1446 BFGS: 279 14:17:52 -98.517130 0.1427 BFGS: 280 14:17:52 -98.520938 0.1438 BFGS: 281 14:17:53 -98.524523 0.1382 BFGS: 282 14:17:53 -98.528203 0.1426 BFGS: 283 14:17:54 -98.531703 0.1410 BFGS: 284 14:17:54 -98.535210 0.1369 BFGS: 285 14:17:55 -98.538512 0.1341 BFGS: 286 14:17:55 -98.541914 0.1302 BFGS: 287 14:17:55 -98.545252 0.1253 BFGS: 288 14:17:56 -98.548667 0.1193 BFGS: 289 14:17:56 -98.552124 0.1141 BFGS: 290 14:17:56 -98.555665 0.1010 BFGS: 291 14:17:57 -98.559504 0.1017 BFGS: 292 14:17:57 -98.563737 0.0878 BFGS: 293 14:17:57 -98.566706 0.1113 BFGS: 294 14:17:57 -98.569869 0.1113 BFGS: 295 14:17:57 -98.572265 0.1070 BFGS: 296 14:17:58 -98.574489 0.1039 BFGS: 297 14:17:58 -98.576495 0.0943 BFGS: 298 14:17:58 -98.578327 0.0885 BFGS: 299 14:17:58 -98.580005 0.0936 BFGS: 300 14:17:59 -98.581571 0.0973 BFGS: 301 14:17:59 -98.583082 0.0994 BFGS: 302 14:17:59 -98.584617 0.0995 BFGS: 303 14:17:59 -98.586280 0.0971 BFGS: 304 14:17:59 -98.588207 0.1030 BFGS: 305 14:18:00 -98.590570 0.1089 BFGS: 306 14:18:00 -98.593602 0.1125 BFGS: 307 14:18:00 -98.597635 0.1170 BFGS: 308 14:18:00 -98.602378 0.1388 BFGS: 309 14:18:01 -98.605322 0.1124 BFGS: 310 14:18:01 -98.608884 0.0917 BFGS: 311 14:18:01 -98.610531 0.0886 BFGS: 312 14:18:01 -98.611529 0.0594 BFGS: 313 14:18:02 -98.613196 0.0485 BFGS: 314 14:18:02 -98.615370 0.0704 BFGS: 315 14:18:02 -98.617788 0.0796 BFGS: 316 14:18:02 -98.621093 0.0911 BFGS: 317 14:18:03 -98.626141 0.0831 BFGS: 318 14:18:03 -98.630055 0.1060 BFGS: 319 14:18:03 -98.632592 0.0961 BFGS: 320 14:18:04 -98.634763 0.1016 BFGS: 321 14:18:04 -98.636797 0.0887 BFGS: 322 14:18:04 -98.638794 0.0907 BFGS: 323 14:18:04 -98.640780 0.0883 BFGS: 324 14:18:05 -98.642815 0.0917 BFGS: 325 14:18:05 -98.644895 0.0953 BFGS: 326 14:18:05 -98.647033 0.0982 BFGS: 327 14:18:06 -98.649231 0.1005 BFGS: 328 14:18:06 -98.651495 0.1021 BFGS: 329 14:18:07 -98.653874 0.1026 BFGS: 330 14:18:07 -98.656379 0.1928 BFGS: 331 14:18:08 -98.659274 0.1034 BFGS: 332 14:18:08 -98.662584 0.3122 BFGS: 333 14:18:09 -98.667116 0.1795 BFGS: 334 14:18:09 -98.673264 0.3825 BFGS: 335 14:18:10 -98.682414 0.1603 BFGS: 336 14:18:10 -98.691377 0.4696 BFGS: 337 14:18:10 -98.702934 0.5161 BFGS: 338 14:18:11 -98.710117 0.3706 BFGS: 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771 14:19:59 -99.047507 0.1021 BFGS: 772 14:20:00 -99.047657 0.0697 BFGS: 773 14:20:00 -99.047831 0.0369 BFGS: 774 14:20:00 -99.048012 0.0304 BFGS: 775 14:20:00 -99.048194 0.0464 BFGS: 776 14:20:01 -99.048369 0.0709 BFGS: 777 14:20:01 -99.048532 0.0924 BFGS: 778 14:20:01 -99.048676 0.1078 BFGS: 779 14:20:01 -99.048797 0.1148 BFGS: 780 14:20:01 -99.048889 0.1096 BFGS: 781 14:20:01 -99.048949 0.0880 BFGS: 782 14:20:02 -99.048982 0.0472 BFGS: 783 14:20:02 -99.048986 0.0726 BFGS: 784 14:20:02 -99.049041 0.0255 BFGS: 785 14:20:02 -99.049077 0.0433 BFGS: 786 14:20:02 -99.049134 0.0694 BFGS: 787 14:20:02 -99.049166 0.0576 BFGS: 788 14:20:02 -99.049203 0.0276 BFGS: 789 14:20:02 -99.049234 0.0137 BFGS: 790 14:20:02 -99.049245 0.0342 BFGS: 791 14:20:03 -99.049246 0.0285 BFGS: 792 14:20:03 -99.049252 0.0269 BFGS: 793 14:20:03 -99.049257 0.0221 BFGS: 794 14:20:03 -99.049266 0.0168 BFGS: 795 14:20:03 -99.049278 0.0173 BFGS: 796 14:20:03 -99.049301 0.0132 BFGS: 797 14:20:04 -99.049336 0.0281 BFGS: 798 14:20:04 -99.049416 0.0305 BFGS: 799 14:20:04 -99.049481 0.0410 BFGS: 800 14:20:04 -99.049701 0.0604 BFGS: 801 14:20:04 -99.049849 0.0342 BFGS: 802 14:20:04 -99.050124 0.0543 BFGS: 803 14:20:04 -99.050644 0.0418 BFGS: 804 14:20:04 -99.050935 0.0497 BFGS: 805 14:20:04 -99.051326 0.0221 BFGS: 806 14:20:04 -99.051629 0.0400 BFGS: 807 14:20:04 -99.051951 0.0275 BFGS: 808 14:20:04 -99.052280 0.0300 BFGS: 809 14:20:05 -99.052593 0.0187 BFGS: 810 14:20:05 -99.052906 0.0223 BFGS: 811 14:20:05 -99.053203 0.0147 BFGS: 812 14:20:05 -99.053493 0.0224 BFGS: 813 14:20:05 -99.053765 0.0132 BFGS: 814 14:20:05 -99.054048 0.0340 BFGS: 815 14:20:05 -99.054270 0.0143 BFGS: 816 14:20:05 -99.054525 0.0121 BFGS: 817 14:20:05 -99.054746 0.0150 BFGS: 818 14:20:05 -99.054974 0.0133 BFGS: 819 14:20:06 -99.055177 0.0300 BFGS: 820 14:20:06 -99.055380 0.0141 BFGS: 821 14:20:06 -99.055566 0.0347 BFGS: 822 14:20:06 -99.055742 0.0202 BFGS: 823 14:20:06 -99.055908 0.0303 BFGS: 824 14:20:06 -99.056060 0.0272 BFGS: 825 14:20:06 -99.056204 0.0299 BFGS: 826 14:20:07 -99.056330 0.0341 BFGS: 827 14:20:07 -99.056454 0.0377 BFGS: 828 14:20:07 -99.056552 0.0488 BFGS: 829 14:20:07 -99.056653 0.0399 BFGS: 830 14:20:07 -99.056734 0.0463 BFGS: 831 14:20:07 -99.056809 0.0427 BFGS: 832 14:20:07 -99.056874 0.0486 BFGS: 833 14:20:07 -99.056930 0.0470 BFGS: 834 14:20:07 -99.056979 0.0566 BFGS: 835 14:20:07 -99.057021 0.0541 BFGS: 836 14:20:08 -99.057063 0.0615 BFGS: 837 14:20:08 -99.057103 0.0637 BFGS: 838 14:20:08 -99.057150 0.0667 BFGS: 839 14:20:08 -99.057208 0.0718 BFGS: 840 14:20:08 -99.057278 0.0723 BFGS: 841 14:20:08 -99.057371 0.0778 BFGS: 842 14:20:08 -99.057468 0.0749 BFGS: 843 14:20:08 -99.057606 0.0793 BFGS: 844 14:20:09 -99.057731 0.0752 BFGS: 845 14:20:09 -99.057894 0.0843 BFGS: 846 14:20:09 -99.058051 0.0730 BFGS: 847 14:20:09 -99.058202 0.0990 BFGS: 848 14:20:09 -99.058348 0.1082 BFGS: 849 14:20:09 -99.058486 0.1239 BFGS: 850 14:20:09 -99.058623 0.1368 BFGS: 851 14:20:09 -99.058757 0.1484 BFGS: 852 14:20:09 -99.058896 0.1633 BFGS: 853 14:20:09 -99.059045 0.1680 BFGS: 854 14:20:09 -99.059235 0.2042 BFGS: 855 14:20:09 -99.059494 0.1226 BFGS: 856 14:20:09 -99.059793 0.3889 BFGS: 857 14:20:09 -99.060132 0.2237 BFGS: 858 14:20:09 -99.060592 0.0987 BFGS: 859 14:20:10 -99.060843 0.0822 BFGS: 860 14:20:10 -99.061144 0.0422 BFGS: 861 14:20:10 -99.061432 0.0455 BFGS: 862 14:20:10 -99.061692 0.0394 BFGS: 863 14:20:10 -99.061924 0.0430 BFGS: 864 14:20:10 -99.062136 0.0375 BFGS: 865 14:20:10 -99.062340 0.0404 BFGS: 866 14:20:10 -99.062536 0.0452 BFGS: 867 14:20:10 -99.062703 0.0392 BFGS: 868 14:20:10 -99.062832 0.0711 BFGS: 869 14:20:10 -99.062912 0.0789 BFGS: 870 14:20:11 -99.062983 0.0529 BFGS: 871 14:20:11 -99.063038 0.0544 BFGS: 872 14:20:11 -99.063121 0.0462 BFGS: 873 14:20:11 -99.063209 0.0366 BFGS: 874 14:20:11 -99.063354 0.0468 BFGS: 875 14:20:11 -99.063498 0.0772 BFGS: 876 14:20:11 -99.063515 0.1020 BFGS: 877 14:20:11 -99.063639 0.0132 BFGS: 878 14:20:11 -99.063682 0.0547 BFGS: 879 14:20:11 -99.063709 0.0428 BFGS: 880 14:20:12 -99.063730 0.0313 BFGS: 881 14:20:12 -99.063740 0.0123 BFGS: 882 14:20:12 -99.063746 0.0103 BFGS: 883 14:20:12 -99.063748 0.0098 BFGS: 884 14:20:12 -99.063749 0.0096 BFGS: 885 14:20:12 -99.063750 0.0138 BFGS: 886 14:20:13 -99.063750 0.0169 BFGS: 887 14:20:13 -99.063751 0.0178 BFGS: 888 14:20:13 -99.063751 0.0174 BFGS: 889 14:20:13 -99.063753 0.0160 BFGS: 890 14:20:13 -99.063755 0.0133 BFGS: 891 14:20:14 -99.063761 0.0099 BFGS: 892 14:20:14 -99.063772 0.0084 BFGS: 893 14:20:14 -99.063794 0.0122 BFGS: 894 14:20:14 -99.063838 0.0189 BFGS: 895 14:20:15 -99.063927 0.0270 BFGS: 896 14:20:15 -99.064053 0.0369 BFGS: 897 14:20:15 -99.064192 0.0438 BFGS: 898 14:20:15 -99.064334 0.0494 BFGS: 899 14:20:16 -99.064468 0.0476 BFGS: 900 14:20:16 -99.064590 0.0556 BFGS: 901 14:20:16 -99.064694 0.0334 BFGS: 902 14:20:16 -99.064763 0.1212 BFGS: 903 14:20:17 -99.064811 0.0343 BFGS: 904 14:20:17 -99.064831 0.0616 BFGS: 905 14:20:17 -99.064836 0.0265 BFGS: 906 14:20:17 -99.064842 0.0100 BFGS: 907 14:20:18 -99.064848 0.0072 BFGS: 908 14:20:18 -99.064853 0.0092 BFGS: 909 14:20:18 -99.064858 0.0074 BFGS: 910 14:20:18 -99.064861 0.0055 BFGS: 911 14:20:18 -99.064862 0.0104 BFGS: 912 14:20:18 -99.064862 0.0103 BFGS: 913 14:20:18 -99.064862 0.0133 BFGS: 914 14:20:19 -99.064862 0.0110 BFGS: 915 14:20:19 -99.064863 0.0097 BFGS: 916 14:20:19 -99.064864 0.0066 BFGS: 917 14:20:19 -99.064866 0.0058 BFGS: 918 14:20:19 -99.064872 0.0141 BFGS: 919 14:20:19 -99.064889 0.0309 BFGS: 920 14:20:19 -99.064930 0.0619 BFGS: 921 14:20:19 -99.065013 0.1055 BFGS: 922 14:20:19 -99.065118 0.1249 BFGS: 923 14:20:20 -99.065240 0.1511 BFGS: 924 14:20:20 -99.065334 0.1005 BFGS: 925 14:20:20 -99.065412 0.1997 BFGS: 926 14:20:20 -99.065477 0.1564 BFGS: 927 14:20:20 -99.065538 0.1306 BFGS: 928 14:20:20 -99.065603 0.0904 BFGS: 929 14:20:20 -99.065653 0.1085 BFGS: 930 14:20:20 -99.065700 0.0625 BFGS: 931 14:20:20 -99.065551 0.4196 BFGS: 932 14:20:21 -99.065741 0.0210 BFGS: 933 14:20:21 -99.065761 0.0094 BFGS: 934 14:20:21 -99.065644 0.3660 BFGS: 935 14:20:21 -99.065787 0.0073 BFGS: 936 14:20:21 -99.065799 0.0061 BFGS: 937 14:20:21 -99.065791 0.1659 BFGS: 938 14:20:21 -99.065814 0.0172 BFGS: 939 14:20:21 -99.065819 0.0259 BFGS: 940 14:20:22 -99.065823 0.0636 BFGS: 941 14:20:22 -99.065827 0.0304 BFGS: 942 14:20:22 -99.065829 0.0054 BFGS: 943 14:20:22 -99.065830 0.0032 BFGS: 944 14:20:22 -99.065830 0.0028 BFGS: 945 14:20:23 -99.065830 0.0003 BFGS: 946 14:20:23 -99.065830 0.0002 BFGS: 947 14:20:23 -99.065830 0.0000 BFGS: 948 14:20:23 -99.065830 0.0000 BFGS: 949 14:20:24 -99.065830 0.0000 BFGS: 950 14:20:24 -99.065830 0.0000 BFGS: 951 14:20:24 -99.065830 0.0000 BFGS: 952 14:20:24 -99.065830 0.0000 BFGS: 953 14:20:24 -99.065830 0.0000 BFGS: 954 14:20:25 -99.065830 0.0000 BFGS: 955 14:20:25 -99.065830 0.0000 Minimization converged after 955 steps. Maximum force component: 6.53210792622583e-09 eV/Angstrom Maximum stress component: 2.378742103417129e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.3657734 0.65956793 0.8035749 ] [0.6342266 0.15956793 0.6964251 ] [0.6342266 0.34043207 0.1964251 ] [0.3657734 0.84043207 0.3035749 ] [0.33286539 0.57904399 0.980075 ] [0.66713461 0.07904399 0.519925 ] [0.66713461 0.42095601 0.019925 ] [0.33286539 0.92095601 0.480075 ] [0.39401304 0.51270163 0.29521219] [0.60598696 0.01270163 0.20478781] [0.60598696 0.48729837 0.70478781] [0.39401304 0.98729837 0.79521219] [0.21041627 0.52452905 0.96329567] [0.78958373 0.02452905 0.53670433] [0.78958373 0.47547095 0.03670433] [0.21041627 0.97547095 0.46329567] [0.96286407 0.02826383 0.70666468] [0.03713593 0.52826383 0.79333532] [0.03713593 0.97173617 0.29333532] [0.96286407 0.47173617 0.20666468] [0.00356049 0.42621515 0.75720907] [0.99643951 0.92621515 0.74279093] [0.99643951 0.57378485 0.24279093] [0.00356049 0.07378485 0.25720907] [0.43336994 0.49177782 0.44161229] [0.56663006 0.99177782 0.05838771] [0.56663006 0.50822218 0.55838771] [0.43336994 0.00822218 0.94161229] [0.27426767 0.19724781 0.15775223] [0.72573233 0.69724781 0.34224777] [0.72573233 0.80275219 0.84224777] [0.27426767 0.30275219 0.65775223] [0.30467775 0.53733878 0.05568571] [0.69532225 0.03733878 0.44431429] [0.69532225 0.46266122 0.94431429] [0.30467775 0.96266122 0.55568571]] cellpar = Cell([[12.92430860012561, -1.6324565159190455e-17, 0.3055430116180305], [-1.0884806084854747e-17, 11.832406655160582, -9.616748534969253e-18], [-5.22680369340349, 2.4853200930005193e-18, 6.685939306720717]]) forces = [[ 1.42285868e-09 9.78444668e-10 -1.25119441e-09] [-1.42285868e-09 9.78444668e-10 1.25119441e-09] [-1.42285868e-09 -9.78444668e-10 1.25119441e-09] [ 1.42285868e-09 -9.78444668e-10 -1.25119441e-09] [-5.57683110e-10 -3.29372029e-10 1.10996393e-09] [ 5.57683110e-10 -3.29372029e-10 -1.10996393e-09] [ 5.57683110e-10 3.29372029e-10 -1.10996393e-09] [-5.57683110e-10 3.29372029e-10 1.10996393e-09] [ 7.54535978e-10 8.06397421e-10 -1.05168167e-09] [-7.54535978e-10 8.06397421e-10 1.05168167e-09] [-7.54535978e-10 -8.06397421e-10 1.05168167e-09] [ 7.54535978e-10 -8.06397421e-10 -1.05168167e-09] [-6.16140636e-10 1.01154815e-10 -2.61540277e-11] [ 6.16140636e-10 1.01154815e-10 2.61540277e-11] [ 6.16140636e-10 -1.01154815e-10 2.61540277e-11] [-6.16140636e-10 -1.01154815e-10 -2.61540277e-11] [ 7.68596807e-10 -3.86433529e-09 8.19829089e-10] [-7.68596807e-10 -3.86433529e-09 -8.19829089e-10] [-7.68596807e-10 3.86433529e-09 -8.19829089e-10] [ 7.68596807e-10 3.86433529e-09 8.19829089e-10] [ 4.83157783e-10 3.66318992e-09 7.20590480e-10] [-4.83157783e-10 3.66318992e-09 -7.20590480e-10] [-4.83157783e-10 -3.66318992e-09 -7.20590480e-10] [ 4.83157783e-10 -3.66318992e-09 7.20590480e-10] [-6.53210793e-09 -1.62658228e-09 -3.19150138e-09] [ 6.53210793e-09 -1.62658228e-09 3.19150138e-09] [ 6.53210793e-09 1.62658228e-09 3.19150138e-09] [-6.53210793e-09 1.62658228e-09 -3.19150138e-09] [-1.11306783e-10 -1.05350769e-10 -7.34816957e-11] [ 1.11306783e-10 -1.05350769e-10 7.34816957e-11] [ 1.11306783e-10 1.05350769e-10 7.34816957e-11] [-1.11306783e-10 1.05350769e-10 -7.34816957e-11] [-2.31486230e-10 -5.72736074e-10 1.98856745e-10] [ 2.31486230e-10 -5.72736074e-10 -1.98856745e-10] [ 2.31486230e-10 5.72736074e-10 -1.98856745e-10] [-2.31486230e-10 5.72736074e-10 1.98856745e-10]] stress = [-2.37874210e-11 1.03481833e-11 -1.65259131e-11 -1.96215627e-27 -2.77690572e-12 -3.57993167e-28] energy per atom = -2.6914661855714725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0