element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 02:54:41 -112.276605 2.0948 BFGS: 1 02:54:41 -112.948877 2.0100 BFGS: 2 02:54:41 -113.943903 1.8781 BFGS: 3 02:54:41 -114.980715 1.7599 BFGS: 4 02:54:41 -115.961732 1.6630 BFGS: 5 02:54:42 -116.871195 1.6019 BFGS: 6 02:54:42 -117.737097 1.5660 BFGS: 7 02:54:42 -118.604538 1.5195 BFGS: 8 02:54:42 -119.379250 1.5899 BFGS: 9 02:54:42 -119.369670 2.2903 BFGS: 10 02:54:42 -119.744992 1.4426 BFGS: 11 02:54:42 -119.982472 1.3857 BFGS: 12 02:54:42 -120.385434 1.2130 BFGS: 13 02:54:42 -120.685446 1.1277 BFGS: 14 02:54:42 -120.898152 1.0332 BFGS: 15 02:54:42 -121.047535 1.0037 BFGS: 16 02:54:43 -121.150057 0.9775 BFGS: 17 02:54:43 -121.231894 0.9410 BFGS: 18 02:54:43 -121.297233 0.9054 BFGS: 19 02:54:43 -121.365381 0.8681 BFGS: 20 02:54:43 -121.418806 0.8398 BFGS: 21 02:54:43 -121.472827 0.8165 BFGS: 22 02:54:43 -121.528034 0.7960 BFGS: 23 02:54:43 -121.583752 0.7779 BFGS: 24 02:54:43 -121.641797 0.7618 BFGS: 25 02:54:43 -121.701087 0.7472 BFGS: 26 02:54:44 -121.761475 0.7631 BFGS: 27 02:54:44 -121.822818 0.7917 BFGS: 28 02:54:44 -121.884990 0.8250 BFGS: 29 02:54:44 -121.948364 0.8515 BFGS: 30 02:54:44 -122.012553 0.8648 BFGS: 31 02:54:44 -122.076763 0.8735 BFGS: 32 02:54:44 -122.140898 0.8814 BFGS: 33 02:54:44 -122.204956 0.8879 BFGS: 34 02:54:44 -122.268905 0.8935 BFGS: 35 02:54:44 -122.332714 0.8980 BFGS: 36 02:54:44 -122.396353 0.9016 BFGS: 37 02:54:45 -122.459788 0.9043 BFGS: 38 02:54:45 -122.522990 0.9062 BFGS: 39 02:54:45 -122.586180 0.9082 BFGS: 40 02:54:45 -122.648639 0.9106 BFGS: 41 02:54:45 -122.710993 0.9099 BFGS: 42 02:54:45 -122.773104 0.9088 BFGS: 43 02:54:45 -122.834797 0.9063 BFGS: 44 02:54:45 -122.896141 0.9043 BFGS: 45 02:54:45 -122.957126 0.9018 BFGS: 46 02:54:45 -123.017718 0.8988 BFGS: 47 02:54:45 -123.077893 0.8954 BFGS: 48 02:54:46 -123.137631 0.8917 BFGS: 49 02:54:46 -123.196916 0.8875 BFGS: 50 02:54:46 -123.255733 0.8830 BFGS: 51 02:54:46 -123.314069 0.8782 BFGS: 52 02:54:46 -123.371912 0.8731 BFGS: 53 02:54:46 -123.429251 0.8677 BFGS: 54 02:54:46 -123.486077 0.8620 BFGS: 55 02:54:46 -123.542380 0.8561 BFGS: 56 02:54:46 -123.598152 0.8499 BFGS: 57 02:54:46 -123.653386 0.8435 BFGS: 58 02:54:46 -123.708073 0.8369 BFGS: 59 02:54:46 -123.762207 0.8301 BFGS: 60 02:54:47 -123.815783 0.8231 BFGS: 61 02:54:47 -123.868794 0.8160 BFGS: 62 02:54:47 -123.921209 0.8088 BFGS: 63 02:54:47 -123.972792 0.8006 BFGS: 64 02:54:47 -124.023855 0.7932 BFGS: 65 02:54:47 -124.074390 0.7856 BFGS: 66 02:54:47 -124.124375 0.7778 BFGS: 67 02:54:47 -124.173798 0.7699 BFGS: 68 02:54:47 -124.222650 0.7620 BFGS: 69 02:54:47 -124.270924 0.7539 BFGS: 70 02:54:47 -124.318614 0.7456 BFGS: 71 02:54:47 -124.365527 0.7722 BFGS: 72 02:54:48 -124.413765 0.7391 BFGS: 73 02:54:48 -124.460411 0.7612 BFGS: 74 02:54:48 -124.507359 0.7199 BFGS: 75 02:54:48 -124.473102 0.7922 BFGS: 76 02:54:48 -124.525719 0.7354 BFGS: 77 02:54:48 -124.576150 0.7183 BFGS: 78 02:54:48 -124.625370 0.7047 BFGS: 79 02:54:48 -124.673600 0.6917 BFGS: 80 02:54:48 -124.720906 0.6788 BFGS: 81 02:54:48 -124.767318 0.6660 BFGS: 82 02:54:48 -124.812859 0.6533 BFGS: 83 02:54:49 -124.857548 0.6407 BFGS: 84 02:54:49 -124.901401 0.6282 BFGS: 85 02:54:49 -124.944432 0.6159 BFGS: 86 02:54:49 -124.986656 0.6037 BFGS: 87 02:54:49 -125.028086 0.5916 BFGS: 88 02:54:49 -125.068735 0.5797 BFGS: 89 02:54:49 -125.108614 0.5679 BFGS: 90 02:54:49 -125.147736 0.5563 BFGS: 91 02:54:49 -125.186113 0.5448 BFGS: 92 02:54:49 -125.223755 0.5334 BFGS: 93 02:54:49 -125.260674 0.5222 BFGS: 94 02:54:49 -125.296881 0.5111 BFGS: 95 02:54:50 -125.332386 0.5001 BFGS: 96 02:54:50 -125.367200 0.4893 BFGS: 97 02:54:50 -125.401334 0.4787 BFGS: 98 02:54:50 -125.434796 0.4681 BFGS: 99 02:54:50 -125.467599 0.4577 BFGS: 100 02:54:50 -125.499800 0.4474 BFGS: 101 02:54:50 -125.531308 0.4372 BFGS: 102 02:54:50 -125.562188 0.4272 BFGS: 103 02:54:50 -125.592443 0.4173 BFGS: 104 02:54:50 -125.622086 0.4076 BFGS: 105 02:54:50 -125.651127 0.3979 BFGS: 106 02:54:50 -125.679573 0.3884 BFGS: 107 02:54:50 -125.707435 0.3790 BFGS: 108 02:54:51 -125.734720 0.3698 BFGS: 109 02:54:51 -125.761438 0.3606 BFGS: 110 02:54:51 -125.787598 0.3516 BFGS: 111 02:54:51 -125.813207 0.3426 BFGS: 112 02:54:51 -125.838274 0.3338 BFGS: 113 02:54:51 -125.862807 0.3251 BFGS: 114 02:54:51 -125.886814 0.3165 BFGS: 115 02:54:51 -125.910302 0.3118 BFGS: 116 02:54:51 -125.933245 0.3267 BFGS: 117 02:54:51 -125.955789 0.3203 BFGS: 118 02:54:51 -125.977892 0.3119 BFGS: 119 02:54:51 -125.999529 0.3030 BFGS: 120 02:54:51 -126.020659 0.2947 BFGS: 121 02:54:52 -126.041305 0.2918 BFGS: 122 02:54:52 -126.061469 0.2889 BFGS: 123 02:54:52 -126.081148 0.2861 BFGS: 124 02:54:52 -126.100337 0.2832 BFGS: 125 02:54:52 -126.119000 0.2801 BFGS: 126 02:54:52 -126.136508 0.2746 BFGS: 127 02:54:52 -126.153434 0.2724 BFGS: 128 02:54:52 -126.169962 0.2702 BFGS: 129 02:54:52 -126.186111 0.2679 BFGS: 130 02:54:52 -126.201891 0.2656 BFGS: 131 02:54:52 -126.217310 0.2633 BFGS: 132 02:54:52 -126.232373 0.2609 BFGS: 133 02:54:52 -126.247088 0.2586 BFGS: 134 02:54:52 -126.261325 0.2563 BFGS: 135 02:54:53 -126.275360 0.2540 BFGS: 136 02:54:53 -126.289067 0.2517 BFGS: 137 02:54:53 -126.302449 0.2495 BFGS: 138 02:54:53 -126.315512 0.2473 BFGS: 139 02:54:53 -126.328285 0.2451 BFGS: 140 02:54:53 -126.342700 0.2401 BFGS: 141 02:54:53 -126.352854 0.2412 BFGS: 142 02:54:53 -126.366655 0.2364 BFGS: 143 02:54:53 -126.378181 0.2346 BFGS: 144 02:54:53 -126.389429 0.2329 BFGS: 145 02:54:53 -126.400475 0.2325 BFGS: 146 02:54:53 -126.411520 0.2306 BFGS: 147 02:54:53 -126.422276 0.2287 BFGS: 148 02:54:53 -126.432749 0.2267 BFGS: 149 02:54:54 -126.442944 0.2247 BFGS: 150 02:54:54 -126.452868 0.2228 BFGS: 151 02:54:54 -126.462525 0.2208 BFGS: 152 02:54:54 -126.471921 0.2188 BFGS: 153 02:54:54 -126.481062 0.2168 BFGS: 154 02:54:54 -126.489953 0.2149 BFGS: 155 02:54:54 -126.498599 0.2130 BFGS: 156 02:54:54 -126.507006 0.2110 BFGS: 157 02:54:54 -126.515179 0.2092 BFGS: 158 02:54:54 -126.523124 0.2073 BFGS: 159 02:54:54 -126.530846 0.2054 BFGS: 160 02:54:54 -126.538351 0.2054 BFGS: 161 02:54:54 -126.545642 0.2072 BFGS: 162 02:54:54 -126.552724 0.2089 BFGS: 163 02:54:54 -126.559600 0.2107 BFGS: 164 02:54:55 -126.566078 0.2113 BFGS: 165 02:54:55 -126.572330 0.2165 BFGS: 166 02:54:55 -126.578423 0.2190 BFGS: 167 02:54:55 -126.584349 0.2208 BFGS: 168 02:54:55 -126.590108 0.2224 BFGS: 169 02:54:55 -126.595706 0.2239 BFGS: 170 02:54:55 -126.601151 0.2254 BFGS: 171 02:54:55 -126.606448 0.2269 BFGS: 172 02:54:55 -126.611603 0.2283 BFGS: 173 02:54:55 -126.616624 0.2297 BFGS: 174 02:54:55 -126.621516 0.2311 BFGS: 175 02:54:55 -126.626285 0.2325 BFGS: 176 02:54:55 -126.630938 0.2338 BFGS: 177 02:54:55 -126.635481 0.2352 BFGS: 178 02:54:55 -126.639919 0.2365 BFGS: 179 02:54:55 -126.644259 0.2378 BFGS: 180 02:54:56 -126.648506 0.2391 BFGS: 181 02:54:56 -126.652667 0.2404 BFGS: 182 02:54:56 -126.656746 0.2417 BFGS: 183 02:54:56 -126.660750 0.2430 BFGS: 184 02:54:56 -126.664685 0.2442 BFGS: 185 02:54:56 -126.668555 0.2455 BFGS: 186 02:54:56 -126.672367 0.2467 BFGS: 187 02:54:56 -126.676126 0.2479 BFGS: 188 02:54:56 -126.679837 0.2491 BFGS: 189 02:54:56 -126.683506 0.2503 BFGS: 190 02:54:56 -126.687137 0.2514 BFGS: 191 02:54:56 -126.690735 0.2526 BFGS: 192 02:54:56 -126.694307 0.2537 BFGS: 193 02:54:56 -126.697855 0.2548 BFGS: 194 02:54:56 -126.701385 0.2559 BFGS: 195 02:54:56 -126.704902 0.2570 BFGS: 196 02:54:57 -126.708410 0.2581 BFGS: 197 02:54:57 -126.711913 0.2591 BFGS: 198 02:54:57 -126.715414 0.2602 BFGS: 199 02:54:57 -126.718919 0.2612 BFGS: 200 02:54:57 -126.722430 0.2622 BFGS: 201 02:54:57 -126.725952 0.2632 BFGS: 202 02:54:57 -126.729487 0.2642 BFGS: 203 02:54:57 -126.733040 0.2652 BFGS: 204 02:54:57 -126.736612 0.2661 BFGS: 205 02:54:57 -126.740203 0.2670 BFGS: 206 02:54:57 -126.743825 0.2680 BFGS: 207 02:54:57 -126.747475 0.2689 BFGS: 208 02:54:57 -126.751158 0.2698 BFGS: 209 02:54:57 -126.754874 0.2706 BFGS: 210 02:54:57 -126.758626 0.2715 BFGS: 211 02:54:57 -126.762416 0.2723 BFGS: 212 02:54:58 -126.766246 0.2732 BFGS: 213 02:54:58 -126.770118 0.2740 BFGS: 214 02:54:58 -126.774034 0.2748 BFGS: 215 02:54:58 -126.777995 0.2756 BFGS: 216 02:54:58 -126.782002 0.2764 BFGS: 217 02:54:58 -126.786057 0.2771 BFGS: 218 02:54:58 -126.790161 0.2779 BFGS: 219 02:54:58 -126.794316 0.2786 BFGS: 220 02:54:58 -126.798521 0.2793 BFGS: 221 02:54:58 -126.802780 0.2800 BFGS: 222 02:54:58 -126.807091 0.2807 BFGS: 223 02:54:58 -126.811456 0.2814 BFGS: 224 02:54:58 -126.815876 0.2821 BFGS: 225 02:54:58 -126.820351 0.2827 BFGS: 226 02:54:58 -126.824882 0.2834 BFGS: 227 02:54:58 -126.829470 0.2840 BFGS: 228 02:54:58 -126.834114 0.2846 BFGS: 229 02:54:59 -126.838816 0.2852 BFGS: 230 02:54:59 -126.843576 0.2858 BFGS: 231 02:54:59 -126.848393 0.2864 BFGS: 232 02:54:59 -126.853269 0.2870 BFGS: 233 02:54:59 -126.858203 0.2875 BFGS: 234 02:54:59 -126.863196 0.2881 BFGS: 235 02:54:59 -126.868247 0.2886 BFGS: 236 02:54:59 -126.873357 0.2891 BFGS: 237 02:54:59 -126.878526 0.2896 BFGS: 238 02:54:59 -126.883754 0.2901 BFGS: 239 02:54:59 -126.889040 0.2906 BFGS: 240 02:54:59 -126.894386 0.2911 BFGS: 241 02:54:59 -126.899789 0.2915 BFGS: 242 02:54:59 -126.905252 0.2920 BFGS: 243 02:54:59 -126.910772 0.2924 BFGS: 244 02:54:59 -126.916351 0.2929 BFGS: 245 02:55:00 -126.921988 0.2933 BFGS: 246 02:55:00 -126.927683 0.2937 BFGS: 247 02:55:00 -126.933436 0.2941 BFGS: 248 02:55:00 -126.939245 0.2945 BFGS: 249 02:55:00 -126.945112 0.2948 BFGS: 250 02:55:00 -126.951036 0.2952 BFGS: 251 02:55:00 -126.957016 0.2956 BFGS: 252 02:55:00 -126.963053 0.2959 BFGS: 253 02:55:00 -126.969145 0.2962 BFGS: 254 02:55:00 -126.975293 0.2966 BFGS: 255 02:55:00 -126.981497 0.2969 BFGS: 256 02:55:00 -126.987755 0.2972 BFGS: 257 02:55:00 -126.994068 0.2975 BFGS: 258 02:55:00 -127.000435 0.2977 BFGS: 259 02:55:00 -127.006856 0.2980 BFGS: 260 02:55:00 -127.013330 0.2983 BFGS: 261 02:55:00 -127.019858 0.2985 BFGS: 262 02:55:01 -127.026438 0.2988 BFGS: 263 02:55:01 -127.033071 0.2990 BFGS: 264 02:55:01 -127.039755 0.2992 BFGS: 265 02:55:01 -127.046491 0.2995 BFGS: 266 02:55:01 -127.053279 0.2997 BFGS: 267 02:55:01 -127.060117 0.2999 BFGS: 268 02:55:01 -127.067005 0.3000 BFGS: 269 02:55:01 -127.073943 0.3002 BFGS: 270 02:55:01 -127.080931 0.3004 BFGS: 271 02:55:01 -127.087968 0.3005 BFGS: 272 02:55:01 -127.095053 0.3007 BFGS: 273 02:55:01 -127.104550 0.3007 BFGS: 274 02:55:01 -127.109349 0.3016 BFGS: 275 02:55:01 -127.116539 0.3016 BFGS: 276 02:55:01 -127.126131 0.3014 BFGS: 277 02:55:01 -127.133415 0.3016 BFGS: 278 02:55:02 -127.138384 0.3017 BFGS: 279 02:55:02 -127.148089 0.3015 BFGS: 280 02:55:02 -127.153138 0.3017 BFGS: 281 02:55:02 -127.162907 0.3014 BFGS: 282 02:55:02 -127.170380 0.3014 BFGS: 283 02:55:02 -127.177897 0.3014 BFGS: 284 02:55:02 -127.185458 0.3013 BFGS: 285 02:55:02 -127.193062 0.3012 BFGS: 286 02:55:02 -127.200708 0.3011 BFGS: 287 02:55:02 -127.208396 0.3010 BFGS: 288 02:55:02 -127.216125 0.3009 BFGS: 289 02:55:02 -127.223895 0.3008 BFGS: 290 02:55:02 -127.231706 0.3006 BFGS: 291 02:55:02 -127.239557 0.3005 BFGS: 292 02:55:02 -127.247447 0.3003 BFGS: 293 02:55:02 -127.255376 0.3002 BFGS: 294 02:55:02 -127.263344 0.3000 BFGS: 295 02:55:02 -127.271350 0.2998 BFGS: 296 02:55:03 -127.279393 0.2996 BFGS: 297 02:55:03 -127.287473 0.2994 BFGS: 298 02:55:03 -127.295589 0.2992 BFGS: 299 02:55:03 -127.303742 0.2990 BFGS: 300 02:55:03 -127.311929 0.2987 BFGS: 301 02:55:03 -127.320151 0.2985 BFGS: 302 02:55:03 -127.328408 0.2982 BFGS: 303 02:55:03 -127.336697 0.2980 BFGS: 304 02:55:03 -127.345020 0.2977 BFGS: 305 02:55:03 -127.353375 0.2974 BFGS: 306 02:55:03 -127.361761 0.2971 BFGS: 307 02:55:03 -127.370179 0.2968 BFGS: 308 02:55:03 -127.378627 0.2965 BFGS: 309 02:55:03 -127.387104 0.2961 BFGS: 310 02:55:03 -127.395610 0.2958 BFGS: 311 02:55:03 -127.404144 0.2954 BFGS: 312 02:55:03 -127.412706 0.2951 BFGS: 313 02:55:03 -127.421294 0.2947 BFGS: 314 02:55:03 -127.429907 0.2943 BFGS: 315 02:55:04 -127.438546 0.2939 BFGS: 316 02:55:04 -127.447208 0.2935 BFGS: 317 02:55:04 -127.455894 0.2931 BFGS: 318 02:55:04 -127.464602 0.2927 BFGS: 319 02:55:04 -127.473331 0.2922 BFGS: 320 02:55:04 -127.482081 0.2918 BFGS: 321 02:55:04 -127.490850 0.2913 BFGS: 322 02:55:04 -127.499637 0.2908 BFGS: 323 02:55:04 -127.508442 0.2903 BFGS: 324 02:55:04 -127.517264 0.2899 BFGS: 325 02:55:04 -127.526101 0.2893 BFGS: 326 02:55:04 -127.534952 0.2888 BFGS: 327 02:55:04 -127.543816 0.2883 BFGS: 328 02:55:04 -127.552692 0.2877 BFGS: 329 02:55:04 -127.561579 0.2872 BFGS: 330 02:55:04 -127.570476 0.2866 BFGS: 331 02:55:04 -127.579382 0.2860 BFGS: 332 02:55:04 -127.588295 0.2854 BFGS: 333 02:55:05 -127.597215 0.2848 BFGS: 334 02:55:05 -127.605617 0.2842 BFGS: 335 02:55:05 -127.614545 0.2836 BFGS: 336 02:55:05 -127.623476 0.2829 BFGS: 337 02:55:05 -127.632408 0.2823 BFGS: 338 02:55:05 -127.641340 0.2816 BFGS: 339 02:55:05 -127.650271 0.2809 BFGS: 340 02:55:05 -127.659200 0.2802 BFGS: 341 02:55:05 -127.668125 0.2795 BFGS: 342 02:55:05 -127.677045 0.2788 BFGS: 343 02:55:05 -127.685959 0.2781 BFGS: 344 02:55:05 -127.694865 0.2773 BFGS: 345 02:55:05 -127.703762 0.2765 BFGS: 346 02:55:05 -127.712649 0.2758 BFGS: 347 02:55:05 -127.721524 0.2750 BFGS: 348 02:55:05 -127.730386 0.2742 BFGS: 349 02:55:05 -127.739233 0.2734 BFGS: 350 02:55:05 -127.748065 0.2725 BFGS: 351 02:55:05 -127.756880 0.2717 BFGS: 352 02:55:06 -127.765677 0.2709 BFGS: 353 02:55:06 -127.774454 0.2700 BFGS: 354 02:55:06 -127.783210 0.2691 BFGS: 355 02:55:06 -127.791944 0.2682 BFGS: 356 02:55:06 -127.800655 0.2673 BFGS: 357 02:55:06 -127.809340 0.2664 BFGS: 358 02:55:06 -127.818000 0.2654 BFGS: 359 02:55:06 -127.826633 0.2645 BFGS: 360 02:55:06 -127.835237 0.2635 BFGS: 361 02:55:06 -127.843812 0.2625 BFGS: 362 02:55:06 -127.852356 0.2615 BFGS: 363 02:55:06 -127.860869 0.2605 BFGS: 364 02:55:06 -127.869349 0.2595 BFGS: 365 02:55:06 -127.877796 0.2585 BFGS: 366 02:55:06 -127.886208 0.2574 BFGS: 367 02:55:06 -127.894584 0.2564 BFGS: 368 02:55:06 -127.902923 0.2553 BFGS: 369 02:55:06 -127.911226 0.2542 BFGS: 370 02:55:06 -127.919490 0.2531 BFGS: 371 02:55:07 -127.927715 0.2519 BFGS: 372 02:55:07 -127.935900 0.2508 BFGS: 373 02:55:07 -127.944044 0.2497 BFGS: 374 02:55:07 -127.952148 0.2485 BFGS: 375 02:55:07 -127.960209 0.2473 BFGS: 376 02:55:07 -127.968227 0.2461 BFGS: 377 02:55:07 -127.976203 0.2449 BFGS: 378 02:55:07 -127.984134 0.2437 BFGS: 379 02:55:07 -127.992021 0.2424 BFGS: 380 02:55:07 -127.999863 0.2412 BFGS: 381 02:55:07 -128.007660 0.2399 BFGS: 382 02:55:07 -128.015411 0.2386 BFGS: 383 02:55:07 -128.023115 0.2373 BFGS: 384 02:55:07 -128.030772 0.2360 BFGS: 385 02:55:07 -128.038383 0.2346 BFGS: 386 02:55:07 -128.045945 0.2333 BFGS: 387 02:55:07 -128.053460 0.2319 BFGS: 388 02:55:07 -128.060927 0.2306 BFGS: 389 02:55:07 -128.068345 0.2292 BFGS: 390 02:55:08 -128.075714 0.2277 BFGS: 391 02:55:08 -128.083034 0.2263 BFGS: 392 02:55:08 -128.090305 0.2249 BFGS: 393 02:55:08 -128.097526 0.2234 BFGS: 394 02:55:08 -128.104698 0.2219 BFGS: 395 02:55:08 -128.111820 0.2204 BFGS: 396 02:55:08 -128.118891 0.2189 BFGS: 397 02:55:08 -128.125912 0.2174 BFGS: 398 02:55:08 -128.132883 0.2159 BFGS: 399 02:55:08 -128.139804 0.2171 BFGS: 400 02:55:08 -128.146673 0.2186 BFGS: 401 02:55:08 -128.153492 0.2201 BFGS: 402 02:55:08 -128.160231 0.2236 BFGS: 403 02:55:08 -128.166997 0.2247 BFGS: 404 02:55:08 -128.173715 0.2257 BFGS: 405 02:55:08 -128.180384 0.2268 BFGS: 406 02:55:08 -128.187004 0.2278 BFGS: 407 02:55:08 -128.193572 0.2289 BFGS: 408 02:55:08 -128.200089 0.2300 BFGS: 409 02:55:09 -128.206553 0.2310 BFGS: 410 02:55:09 -128.212964 0.2320 BFGS: 411 02:55:09 -128.219321 0.2330 BFGS: 412 02:55:09 -128.225623 0.2339 BFGS: 413 02:55:09 -128.231870 0.2347 BFGS: 414 02:55:09 -128.238059 0.2355 BFGS: 415 02:55:09 -128.244192 0.2361 BFGS: 416 02:55:09 -128.250266 0.2366 BFGS: 417 02:55:09 -128.256279 0.2370 BFGS: 418 02:55:09 -128.262231 0.2370 BFGS: 419 02:55:09 -128.268118 0.2367 BFGS: 420 02:55:09 -128.273935 0.2355 BFGS: 421 02:55:09 -128.279671 0.2299 BFGS: 422 02:55:09 -128.285275 0.2280 BFGS: 423 02:55:09 -128.290803 0.2298 BFGS: 424 02:55:09 -128.296290 0.2316 BFGS: 425 02:55:09 -128.301735 0.2333 BFGS: 426 02:55:09 -128.307139 0.2349 BFGS: 427 02:55:09 -128.312499 0.2366 BFGS: 428 02:55:09 -128.317817 0.2381 BFGS: 429 02:55:10 -128.323091 0.2397 BFGS: 430 02:55:10 -128.328321 0.2411 BFGS: 431 02:55:10 -128.333506 0.2425 BFGS: 432 02:55:10 -128.338647 0.2439 BFGS: 433 02:55:10 -128.343741 0.2451 BFGS: 434 02:55:10 -128.348790 0.2464 BFGS: 435 02:55:10 -128.353792 0.2475 BFGS: 436 02:55:10 -128.358747 0.2486 BFGS: 437 02:55:10 -128.363655 0.2496 BFGS: 438 02:55:10 -128.368515 0.2505 BFGS: 439 02:55:10 -128.373326 0.2514 BFGS: 440 02:55:10 -128.378087 0.2521 BFGS: 441 02:55:10 -128.382800 0.2528 BFGS: 442 02:55:10 -128.387462 0.2534 BFGS: 443 02:55:10 -128.392073 0.2539 BFGS: 444 02:55:10 -128.396632 0.2543 BFGS: 445 02:55:10 -128.401140 0.2546 BFGS: 446 02:55:10 -128.405595 0.2549 BFGS: 447 02:55:10 -128.409997 0.2550 BFGS: 448 02:55:11 -128.414344 0.2550 BFGS: 449 02:55:11 -128.418637 0.2549 BFGS: 450 02:55:11 -128.422875 0.2547 BFGS: 451 02:55:11 -128.427056 0.2544 BFGS: 452 02:55:11 -128.431180 0.2540 BFGS: 453 02:55:11 -128.435247 0.2535 BFGS: 454 02:55:11 -128.439255 0.2528 BFGS: 455 02:55:11 -128.443203 0.2521 BFGS: 456 02:55:11 -128.447092 0.2512 BFGS: 457 02:55:11 -128.450919 0.2501 BFGS: 458 02:55:11 -128.454684 0.2490 BFGS: 459 02:55:11 -128.458386 0.2477 BFGS: 460 02:55:11 -128.462024 0.2462 BFGS: 461 02:55:11 -128.465597 0.2446 BFGS: 462 02:55:11 -128.469104 0.2429 BFGS: 463 02:55:11 -128.472544 0.2410 BFGS: 464 02:55:11 -128.475916 0.2389 BFGS: 465 02:55:11 -128.479218 0.2367 BFGS: 466 02:55:11 -128.482449 0.2343 BFGS: 467 02:55:11 -128.485609 0.2318 BFGS: 468 02:55:12 -128.488154 0.1525 BFGS: 469 02:55:12 -128.490147 0.1499 BFGS: 470 02:55:12 -128.492055 0.1475 BFGS: 471 02:55:12 -128.493877 0.1450 BFGS: 472 02:55:12 -128.495616 0.1425 BFGS: 473 02:55:12 -128.497274 0.1399 BFGS: 474 02:55:12 -128.498851 0.1372 BFGS: 475 02:55:12 -128.500349 0.1344 BFGS: 476 02:55:12 -128.501770 0.1315 BFGS: 477 02:55:12 -128.503115 0.1285 BFGS: 478 02:55:12 -128.504385 0.1253 BFGS: 479 02:55:12 -128.505583 0.1221 BFGS: 480 02:55:12 -128.506709 0.1187 BFGS: 481 02:55:12 -128.507766 0.1152 BFGS: 482 02:55:12 -128.508755 0.1116 BFGS: 483 02:55:12 -128.509679 0.1079 BFGS: 484 02:55:12 -128.510539 0.1041 BFGS: 485 02:55:12 -128.511339 0.1001 BFGS: 486 02:55:12 -128.512080 0.0960 BFGS: 487 02:55:12 -128.512765 0.0917 BFGS: 488 02:55:12 -128.513399 0.0873 BFGS: 489 02:55:12 -128.513984 0.0827 BFGS: 490 02:55:13 -128.514526 0.0779 BFGS: 491 02:55:13 -128.515028 0.0730 BFGS: 492 02:55:13 -128.515497 0.0679 BFGS: 493 02:55:13 -128.515940 0.0625 BFGS: 494 02:55:13 -128.516366 0.0570 BFGS: 495 02:55:13 -128.516785 0.0513 BFGS: 496 02:55:13 -128.517208 0.0454 BFGS: 497 02:55:13 -128.517652 0.0395 BFGS: 498 02:55:13 -128.518134 0.0339 BFGS: 499 02:55:13 -128.518679 0.0295 BFGS: 500 02:55:13 -128.519326 0.0283 BFGS: 501 02:55:13 -128.520155 0.0339 BFGS: 502 02:55:13 -128.520696 0.0385 BFGS: 503 02:55:13 -128.521035 0.0372 BFGS: 504 02:55:13 -128.521178 0.0313 BFGS: 505 02:55:13 -128.521193 0.0230 BFGS: 506 02:55:13 -128.521168 0.0170 BFGS: 507 02:55:13 -128.521152 0.0128 BFGS: 508 02:55:13 -128.521155 0.0120 BFGS: 509 02:55:13 -128.521202 0.0115 BFGS: 510 02:55:13 -128.521269 0.0112 BFGS: 511 02:55:13 -128.521339 0.0110 BFGS: 512 02:55:13 -128.521401 0.0108 BFGS: 513 02:55:13 -128.521448 0.0106 BFGS: 514 02:55:14 -128.521478 0.0105 BFGS: 515 02:55:14 -128.521493 0.0113 BFGS: 516 02:55:14 -128.521506 0.0120 BFGS: 517 02:55:14 -128.521584 0.0147 BFGS: 518 02:55:14 -128.521701 0.0174 BFGS: 519 02:55:14 -128.521877 0.0189 BFGS: 520 02:55:14 -128.521994 0.0166 BFGS: 521 02:55:14 -128.522026 0.0129 BFGS: 522 02:55:14 -128.522032 0.0106 BFGS: 523 02:55:14 -128.522048 0.0104 BFGS: 524 02:55:14 -128.522103 0.0104 BFGS: 525 02:55:14 -128.522219 0.0135 BFGS: 526 02:55:14 -128.522369 0.0174 BFGS: 527 02:55:14 -128.522481 0.0176 BFGS: 528 02:55:14 -128.522554 0.0166 BFGS: 529 02:55:14 -128.522635 0.0161 BFGS: 530 02:55:14 -128.522755 0.0175 BFGS: 531 02:55:14 -128.522899 0.0214 BFGS: 532 02:55:14 -128.523039 0.0276 BFGS: 533 02:55:14 -128.523179 0.0357 BFGS: 534 02:55:14 -128.523370 0.0454 BFGS: 535 02:55:14 -128.523651 0.0545 BFGS: 536 02:55:14 -128.524058 0.0628 BFGS: 537 02:55:14 -128.524596 0.0702 BFGS: 538 02:55:14 -128.525127 0.0751 BFGS: 539 02:55:15 -128.525657 0.0785 BFGS: 540 02:55:15 -128.526187 0.0809 BFGS: 541 02:55:15 -128.526720 0.0825 BFGS: 542 02:55:15 -128.527254 0.0836 BFGS: 543 02:55:15 -128.527788 0.0842 BFGS: 544 02:55:15 -128.528322 0.0844 BFGS: 545 02:55:15 -128.528855 0.0843 BFGS: 546 02:55:15 -128.529386 0.0839 BFGS: 547 02:55:15 -128.529913 0.0834 BFGS: 548 02:55:15 -128.530436 0.0826 BFGS: 549 02:55:15 -128.530953 0.0817 BFGS: 550 02:55:15 -128.531465 0.0806 BFGS: 551 02:55:15 -128.531970 0.0795 BFGS: 552 02:55:15 -128.532468 0.0782 BFGS: 553 02:55:15 -128.532958 0.0769 BFGS: 554 02:55:15 -128.533440 0.0754 BFGS: 555 02:55:15 -128.533913 0.0740 BFGS: 556 02:55:15 -128.534376 0.0724 BFGS: 557 02:55:15 -128.534831 0.0708 BFGS: 558 02:55:15 -128.535275 0.0692 BFGS: 559 02:55:15 -128.535710 0.0676 BFGS: 560 02:55:15 -128.536134 0.0659 BFGS: 561 02:55:15 -128.536548 0.0642 BFGS: 562 02:55:15 -128.536951 0.0625 BFGS: 563 02:55:16 -128.537344 0.0608 BFGS: 564 02:55:16 -128.537726 0.0590 BFGS: 565 02:55:16 -128.538096 0.0573 BFGS: 566 02:55:16 -128.538456 0.0555 BFGS: 567 02:55:16 -128.538805 0.0538 BFGS: 568 02:55:16 -128.539143 0.0520 BFGS: 569 02:55:16 -128.539469 0.0502 BFGS: 570 02:55:16 -128.539785 0.0484 BFGS: 571 02:55:16 -128.540089 0.0467 BFGS: 572 02:55:16 -128.540382 0.0449 BFGS: 573 02:55:16 -128.540664 0.0431 BFGS: 574 02:55:16 -128.540935 0.0414 BFGS: 575 02:55:16 -128.541194 0.0396 BFGS: 576 02:55:16 -128.541443 0.0379 BFGS: 577 02:55:16 -128.541680 0.0361 BFGS: 578 02:55:16 -128.541907 0.0344 BFGS: 579 02:55:16 -128.542122 0.0326 BFGS: 580 02:55:16 -128.542327 0.0309 BFGS: 581 02:55:16 -128.542520 0.0292 BFGS: 582 02:55:16 -128.542703 0.0275 BFGS: 583 02:55:16 -128.542875 0.0258 BFGS: 584 02:55:16 -128.543036 0.0241 BFGS: 585 02:55:16 -128.543187 0.0224 BFGS: 586 02:55:16 -128.543327 0.0208 BFGS: 587 02:55:16 -128.543456 0.0191 BFGS: 588 02:55:16 -128.543575 0.0175 BFGS: 589 02:55:17 -128.543684 0.0159 BFGS: 590 02:55:17 -128.543783 0.0143 BFGS: 591 02:55:17 -128.543871 0.0127 BFGS: 592 02:55:17 -128.543950 0.0111 BFGS: 593 02:55:17 -128.544018 0.0096 BFGS: 594 02:55:17 -128.544077 0.0080 BFGS: 595 02:55:17 -128.544126 0.0065 BFGS: 596 02:55:17 -128.544165 0.0050 BFGS: 597 02:55:17 -128.544195 0.0036 BFGS: 598 02:55:17 -128.544216 0.0021 BFGS: 599 02:55:17 -128.544227 0.0008 BFGS: 600 02:55:17 -128.544230 0.0002 BFGS: 601 02:55:17 -128.544230 0.0001 BFGS: 602 02:55:17 -128.544229 0.0000 BFGS: 603 02:55:17 -128.544229 0.0000 BFGS: 604 02:55:17 -128.544229 0.0000 BFGS: 605 02:55:17 -128.544229 0.0000 BFGS: 606 02:55:17 -128.544229 0.0000 BFGS: 607 02:55:17 -128.544229 0.0000 BFGS: 608 02:55:17 -128.544229 0.0000 Minimization converged after 608 steps. Maximum force component: 3.837325721724534e-09 eV/Angstrom Maximum stress component: 6.70255079160084e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 4.32677795e-54 0.00000000e+00] [1.74332298e-52 5.00000000e-01 0.00000000e+00] [1.74332298e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.32677795e-54 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.37535461e-36 8.46515740e-01 2.50000000e-01] [0.00000000e+00 1.53484260e-01 2.50000000e-01] [5.00000000e-01 3.46515740e-01 7.50000000e-01] [5.00000000e-01 6.53484260e-01 7.50000000e-01] [0.00000000e+00 1.53484260e-01 7.50000000e-01] [0.00000000e+00 8.46515740e-01 7.50000000e-01] [5.00000000e-01 6.53484260e-01 2.50000000e-01] [5.00000000e-01 3.46515740e-01 2.50000000e-01] [2.32599583e-01 0.00000000e+00 2.50000000e-01] [7.67400417e-01 0.00000000e+00 2.50000000e-01] [2.67400417e-01 5.00000000e-01 7.50000000e-01] [7.32599583e-01 5.00000000e-01 7.50000000e-01] [7.67400417e-01 5.36748996e-36 7.50000000e-01] [2.32599583e-01 0.00000000e+00 7.50000000e-01] [7.32599583e-01 5.00000000e-01 2.50000000e-01] [2.67400417e-01 5.00000000e-01 2.50000000e-01] [6.56272879e-01 3.51976673e-01 7.91664234e-01] [3.43727121e-01 6.48023327e-01 7.91664234e-01] [8.43727121e-01 8.51976673e-01 2.08335766e-01] [1.56272879e-01 1.48023327e-01 2.08335766e-01] [1.56272879e-01 8.51976673e-01 2.91664234e-01] [8.43727121e-01 1.48023327e-01 2.91664234e-01] [3.43727121e-01 3.51976673e-01 7.08335766e-01] [6.56272879e-01 6.48023327e-01 7.08335766e-01] [3.43727121e-01 6.48023327e-01 2.08335766e-01] [6.56272879e-01 3.51976673e-01 2.08335766e-01] [1.56272879e-01 1.48023327e-01 7.91664234e-01] [8.43727121e-01 8.51976673e-01 7.91664234e-01] [8.43727121e-01 1.48023327e-01 7.08335766e-01] [1.56272879e-01 8.51976673e-01 7.08335766e-01] [6.56272879e-01 6.48023327e-01 2.91664234e-01] [3.43727121e-01 3.51976673e-01 2.91664234e-01]] cellpar = Cell([[6.94705755033259, 9.197248842815584e-38, 0.0], [-6.803704623934166e-37, 8.445477315687887, 0.0], [0.0, 0.0, 10.228433193587382]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.76296198e-58 -7.15359754e-21 -8.66381991e-21] [ 2.88472860e-21 -1.80822198e-20 3.37161351e-21] [-3.99379757e-21 5.22722594e-21 7.44547024e-21] [ 2.16111074e-58 -2.68259908e-21 -8.66381991e-21] [ 5.31512682e-21 7.93602227e-21 2.14861042e-20] [-8.20021457e-21 2.99347319e-21 -7.87696908e-21] [ 8.82657995e-21 7.15359754e-21 -1.73276398e-20] [ 1.92506789e-22 4.41511098e-21 1.68474916e-21] [-1.37006553e-30 3.13652829e-09 -2.01720277e-30] [ 2.52679763e-46 -3.13652829e-09 0.00000000e+00] [-2.52679763e-46 3.13652829e-09 0.00000000e+00] [ 8.22039316e-30 -3.13652829e-09 -4.03440553e-30] [ 2.52679763e-46 -3.13652829e-09 -6.05160830e-30] [-5.48026211e-30 3.13652829e-09 1.21032166e-29] [ 6.85032763e-31 -3.13652829e-09 -4.03440553e-30] [-2.52679763e-46 3.13652829e-09 8.06881107e-30] [ 1.30298838e-09 5.32984550e-29 -3.02580415e-30] [-1.30298838e-09 -1.72503370e-47 2.01720277e-30] [-1.30298838e-09 3.99738413e-29 4.03440553e-30] [ 1.30298838e-09 1.72503370e-47 -2.01720277e-30] [-1.30298838e-09 1.33246138e-28 8.06881107e-30] [ 1.30298838e-09 -7.99476826e-29 -6.05160830e-30] [ 1.30298838e-09 -1.06596910e-28 -1.00860138e-30] [-1.30298838e-09 5.32984550e-29 6.05160830e-30] [-2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 -5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 5.65213986e-10]] stress = [-3.42961303e-11 -6.70255079e-11 -5.81544545e-11 0.00000000e+00 0.00000000e+00 -8.81161001e-28] energy per atom = -2.642310918425026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0