element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:28:45 -1758.124515 8.4311 BFGS: 1 17:28:46 -1800.904789 1.5961 BFGS: 2 17:28:48 -1802.353271 1.8744 BFGS: 3 17:28:50 -1804.727265 0.6991 BFGS: 4 17:28:50 -1803.784797 2.5751 BFGS: 5 17:28:51 -1804.815826 0.0867 BFGS: 6 17:28:52 -1804.816227 0.0772 BFGS: 7 17:28:53 -1804.816931 0.0708 BFGS: 8 17:28:54 -1804.818506 0.0671 BFGS: 9 17:28:56 -1804.821815 0.0645 BFGS: 10 17:28:57 -1804.824679 0.0681 BFGS: 11 17:28:58 -1804.826771 0.0762 BFGS: 12 17:29:00 -1804.828871 0.0844 BFGS: 13 17:29:01 -1804.831992 0.0873 BFGS: 14 17:29:02 -1804.843851 0.0933 BFGS: 15 17:29:04 -1804.854151 0.0965 BFGS: 16 17:29:06 -1804.864110 0.1051 BFGS: 17 17:29:07 -1804.874045 0.1151 BFGS: 18 17:29:08 -1804.884047 0.1229 BFGS: 19 17:29:09 -1804.894145 0.1293 BFGS: 20 17:29:10 -1804.904340 0.1348 BFGS: 21 17:29:11 -1804.914629 0.1395 BFGS: 22 17:29:12 -1804.925004 0.1437 BFGS: 23 17:29:13 -1804.935457 0.1475 BFGS: 24 17:29:14 -1804.945982 0.1510 BFGS: 25 17:29:15 -1804.956571 0.1542 BFGS: 26 17:29:17 -1804.967219 0.1571 BFGS: 27 17:29:18 -1804.977920 0.1599 BFGS: 28 17:29:19 -1804.988669 0.1625 BFGS: 29 17:29:20 -1804.999463 0.1649 BFGS: 30 17:29:22 -1805.010297 0.1673 BFGS: 31 17:29:23 -1805.021168 0.1695 BFGS: 32 17:29:24 -1805.032073 0.1716 BFGS: 33 17:29:25 -1805.043010 0.1736 BFGS: 34 17:29:25 -1805.053975 0.1756 BFGS: 35 17:29:26 -1805.064967 0.1775 BFGS: 36 17:29:27 -1805.075983 0.1793 BFGS: 37 17:29:28 -1805.087022 0.1811 BFGS: 38 17:29:29 -1805.098082 0.1828 BFGS: 39 17:29:30 -1805.109161 0.1845 BFGS: 40 17:29:31 -1805.120258 0.1861 BFGS: 41 17:29:33 -1805.131371 0.1877 BFGS: 42 17:29:34 -1805.142500 0.1893 BFGS: 43 17:29:34 -1805.153642 0.1908 BFGS: 44 17:29:36 -1805.164798 0.1923 BFGS: 45 17:29:37 -1805.175965 0.1938 BFGS: 46 17:29:38 -1805.187143 0.1953 BFGS: 47 17:29:39 -1805.198331 0.1967 BFGS: 48 17:29:40 -1805.209529 0.1981 BFGS: 49 17:29:40 -1805.220735 0.1995 BFGS: 50 17:29:41 -1805.231949 0.2009 BFGS: 51 17:29:43 -1805.243171 0.2022 BFGS: 52 17:29:43 -1805.254399 0.2035 BFGS: 53 17:29:44 -1805.265634 0.2049 BFGS: 54 17:29:46 -1805.276874 0.2062 BFGS: 55 17:29:47 -1805.288120 0.2075 BFGS: 56 17:29:48 -1805.299371 0.2088 BFGS: 57 17:29:50 -1805.310627 0.2100 BFGS: 58 17:29:51 -1805.321887 0.2113 BFGS: 59 17:29:53 -1805.333152 0.2125 BFGS: 60 17:29:54 -1805.344420 0.2138 BFGS: 61 17:29:55 -1805.355693 0.2150 BFGS: 62 17:29:57 -1805.366969 0.2162 BFGS: 63 17:29:59 -1805.378248 0.2174 BFGS: 64 17:30:00 -1805.389530 0.2186 BFGS: 65 17:30:01 -1805.400815 0.2198 BFGS: 66 17:30:03 -1805.412103 0.2209 BFGS: 67 17:30:04 -1805.423394 0.2221 BFGS: 68 17:30:05 -1805.434687 0.2233 BFGS: 69 17:30:07 -1805.445982 0.2244 BFGS: 70 17:30:09 -1805.457279 0.2255 BFGS: 71 17:30:11 -1805.468579 0.2267 BFGS: 72 17:30:12 -1805.479880 0.2278 BFGS: 73 17:30:13 -1805.491182 0.2289 BFGS: 74 17:30:14 -1805.502486 0.2300 BFGS: 75 17:30:15 -1805.513792 0.2311 BFGS: 76 17:30:16 -1805.525099 0.2322 BFGS: 77 17:30:17 -1805.536406 0.2333 BFGS: 78 17:30:18 -1805.547715 0.2344 BFGS: 79 17:30:20 -1805.559024 0.2354 BFGS: 80 17:30:21 -1805.570334 0.2365 BFGS: 81 17:30:23 -1805.581645 0.2375 BFGS: 82 17:30:24 -1805.592955 0.2386 BFGS: 83 17:30:25 -1805.604266 0.2396 BFGS: 84 17:30:26 -1805.615577 0.2406 BFGS: 85 17:30:27 -1805.626888 0.2417 BFGS: 86 17:30:29 -1805.638198 0.2427 BFGS: 87 17:30:30 -1805.649509 0.2437 BFGS: 88 17:30:31 -1805.660818 0.2447 BFGS: 89 17:30:33 -1805.672127 0.2457 BFGS: 90 17:30:35 -1805.683434 0.2467 BFGS: 91 17:30:36 -1805.694741 0.2476 BFGS: 92 17:30:38 -1805.706047 0.2486 BFGS: 93 17:30:39 -1805.717351 0.2496 BFGS: 94 17:30:40 -1805.728653 0.2505 BFGS: 95 17:30:42 -1805.739954 0.2515 BFGS: 96 17:30:44 -1805.751253 0.2524 BFGS: 97 17:30:45 -1805.762550 0.2534 BFGS: 98 17:30:47 -1805.773844 0.2543 BFGS: 99 17:30:48 -1805.785137 0.2552 BFGS: 100 17:30:49 -1805.796426 0.2561 BFGS: 101 17:30:50 -1805.807713 0.2571 BFGS: 102 17:30:51 -1805.818998 0.2580 BFGS: 103 17:30:52 -1805.830279 0.2589 BFGS: 104 17:30:53 -1805.841556 0.2597 BFGS: 105 17:30:54 -1805.852831 0.2606 BFGS: 106 17:30:55 -1805.864101 0.2615 BFGS: 107 17:30:57 -1805.875368 0.2624 BFGS: 108 17:30:58 -1805.886631 0.2632 BFGS: 109 17:30:59 -1805.897890 0.2641 BFGS: 110 17:31:00 -1805.909144 0.2649 BFGS: 111 17:31:01 -1805.920394 0.2658 BFGS: 112 17:31:02 -1805.931639 0.2666 BFGS: 113 17:31:03 -1805.942879 0.2674 BFGS: 114 17:31:04 -1805.954114 0.2683 BFGS: 115 17:31:05 -1805.965343 0.2691 BFGS: 116 17:31:07 -1805.976567 0.2699 BFGS: 117 17:31:08 -1805.987785 0.2707 BFGS: 118 17:31:09 -1805.998998 0.2715 BFGS: 119 17:31:10 -1806.010204 0.2723 BFGS: 120 17:31:11 -1806.021403 0.2731 BFGS: 121 17:31:13 -1806.032597 0.2738 BFGS: 122 17:31:14 -1806.043783 0.2746 BFGS: 123 17:31:15 -1806.054962 0.2754 BFGS: 124 17:31:16 -1806.066134 0.2761 BFGS: 125 17:31:17 -1806.077299 0.2769 BFGS: 126 17:31:18 -1806.088456 0.2776 BFGS: 127 17:31:20 -1806.099605 0.2784 BFGS: 128 17:31:21 -1806.110746 0.2791 BFGS: 129 17:31:22 -1806.121879 0.2798 BFGS: 130 17:31:24 -1806.133003 0.2805 BFGS: 131 17:31:25 -1806.144118 0.2812 BFGS: 132 17:31:26 -1806.155224 0.2819 BFGS: 133 17:31:27 -1806.166321 0.2826 BFGS: 134 17:31:29 -1806.177408 0.2833 BFGS: 135 17:31:30 -1806.188486 0.2840 BFGS: 136 17:31:31 -1806.199554 0.2847 BFGS: 137 17:31:32 -1806.210611 0.2853 BFGS: 138 17:31:33 -1806.221658 0.2860 BFGS: 139 17:31:34 -1806.232694 0.2867 BFGS: 140 17:31:35 -1806.243720 0.2873 BFGS: 141 17:31:37 -1806.254734 0.2880 BFGS: 142 17:31:38 -1806.265736 0.2886 BFGS: 143 17:31:39 -1806.276727 0.2892 BFGS: 144 17:31:40 -1806.287706 0.2898 BFGS: 145 17:31:42 -1806.298673 0.2905 BFGS: 146 17:31:43 -1806.309627 0.2911 BFGS: 147 17:31:44 -1806.320568 0.2917 BFGS: 148 17:31:45 -1806.331496 0.2923 BFGS: 149 17:31:46 -1806.342411 0.2929 BFGS: 150 17:31:47 -1806.353313 0.2934 BFGS: 151 17:31:49 -1806.364201 0.2940 BFGS: 152 17:31:50 -1806.375074 0.2946 BFGS: 153 17:31:52 -1806.385933 0.2951 BFGS: 154 17:31:53 -1806.396778 0.2957 BFGS: 155 17:31:54 -1806.407607 0.2962 BFGS: 156 17:31:55 -1806.418422 0.2968 BFGS: 157 17:31:57 -1806.429220 0.2973 BFGS: 158 17:31:58 -1806.440003 0.2978 BFGS: 159 17:31:59 -1806.450770 0.2984 BFGS: 160 17:32:00 -1806.461521 0.2989 BFGS: 161 17:32:02 -1806.472255 0.2994 BFGS: 162 17:32:03 -1806.482972 0.2999 BFGS: 163 17:32:04 -1806.493671 0.3004 BFGS: 164 17:32:05 -1806.504354 0.3008 BFGS: 165 17:32:07 -1806.515018 0.3013 BFGS: 166 17:32:08 -1806.525664 0.3018 BFGS: 167 17:32:09 -1806.536292 0.3022 BFGS: 168 17:32:11 -1806.546901 0.3027 BFGS: 169 17:32:11 -1806.557491 0.3032 BFGS: 170 17:32:13 -1806.568061 0.3036 BFGS: 171 17:32:14 -1806.578612 0.3040 BFGS: 172 17:32:15 -1806.589143 0.3044 BFGS: 173 17:32:16 -1806.599653 0.3049 BFGS: 174 17:32:18 -1806.610143 0.3053 BFGS: 175 17:32:20 -1806.620612 0.3057 BFGS: 176 17:32:21 -1806.631059 0.3061 BFGS: 177 17:32:22 -1806.641485 0.3065 BFGS: 178 17:32:23 -1806.651890 0.3068 BFGS: 179 17:32:25 -1806.662271 0.3072 BFGS: 180 17:32:27 -1806.672630 0.3076 BFGS: 181 17:32:28 -1806.682967 0.3079 BFGS: 182 17:32:29 -1806.693280 0.3083 BFGS: 183 17:32:30 -1806.703569 0.3086 BFGS: 184 17:32:32 -1806.713835 0.3090 BFGS: 185 17:32:33 -1806.724076 0.3093 BFGS: 186 17:32:34 -1806.734292 0.3096 BFGS: 187 17:32:36 -1806.744484 0.3099 BFGS: 188 17:32:37 -1806.754650 0.3102 BFGS: 189 17:32:38 -1806.764791 0.3105 BFGS: 190 17:32:39 -1806.774905 0.3108 BFGS: 191 17:32:40 -1806.784994 0.3111 BFGS: 192 17:32:41 -1806.795055 0.3114 BFGS: 193 17:32:43 -1806.805089 0.3116 BFGS: 194 17:32:43 -1806.815096 0.3119 BFGS: 195 17:32:44 -1806.825075 0.3121 BFGS: 196 17:32:45 -1806.835026 0.3124 BFGS: 197 17:32:46 -1806.844949 0.3126 BFGS: 198 17:32:47 -1806.854842 0.3128 BFGS: 199 17:32:48 -1806.864707 0.3131 BFGS: 200 17:32:49 -1806.874541 0.3133 BFGS: 201 17:32:50 -1806.884346 0.3135 BFGS: 202 17:32:51 -1806.894120 0.3137 BFGS: 203 17:32:53 -1806.903863 0.3138 BFGS: 204 17:32:54 -1806.913575 0.3140 BFGS: 205 17:32:56 -1806.923256 0.3142 BFGS: 206 17:32:57 -1806.932905 0.3143 BFGS: 207 17:32:58 -1806.942521 0.3145 BFGS: 208 17:32:59 -1806.952105 0.3146 BFGS: 209 17:33:01 -1806.961656 0.3148 BFGS: 210 17:33:02 -1806.971173 0.3149 BFGS: 211 17:33:03 -1806.980656 0.3150 BFGS: 212 17:33:05 -1806.990105 0.3151 BFGS: 213 17:33:06 -1806.999519 0.3152 BFGS: 214 17:33:08 -1807.008899 0.3153 BFGS: 215 17:33:09 -1807.018243 0.3154 BFGS: 216 17:33:10 -1807.027551 0.3154 BFGS: 217 17:33:11 -1807.036822 0.3155 BFGS: 218 17:33:13 -1807.046057 0.3155 BFGS: 219 17:33:14 -1807.055255 0.3156 BFGS: 220 17:33:15 -1807.064416 0.3156 BFGS: 221 17:33:17 -1807.073538 0.3156 BFGS: 222 17:33:18 -1807.082622 0.3156 BFGS: 223 17:33:19 -1807.091668 0.3156 BFGS: 224 17:33:20 -1807.100674 0.3156 BFGS: 225 17:33:21 -1807.109641 0.3156 BFGS: 226 17:33:22 -1807.118567 0.3156 BFGS: 227 17:33:24 -1807.127454 0.3156 BFGS: 228 17:33:25 -1807.136299 0.3155 BFGS: 229 17:33:26 -1807.145103 0.3154 BFGS: 230 17:33:28 -1807.153866 0.3154 BFGS: 231 17:33:29 -1807.162586 0.3153 BFGS: 232 17:33:30 -1807.171264 0.3152 BFGS: 233 17:33:31 -1807.179899 0.3151 BFGS: 234 17:33:33 -1807.188491 0.3150 BFGS: 235 17:33:33 -1807.197038 0.3149 BFGS: 236 17:33:34 -1807.205541 0.3148 BFGS: 237 17:33:35 -1807.214000 0.3146 BFGS: 238 17:33:36 -1807.222414 0.3145 BFGS: 239 17:33:37 -1807.230782 0.3143 BFGS: 240 17:33:39 -1807.239103 0.3142 BFGS: 241 17:33:40 -1807.247379 0.3140 BFGS: 242 17:33:41 -1807.255607 0.3138 BFGS: 243 17:33:43 -1807.263788 0.3136 BFGS: 244 17:33:44 -1807.271922 0.3134 BFGS: 245 17:33:45 -1807.280007 0.3131 BFGS: 246 17:33:46 -1807.288043 0.3129 BFGS: 247 17:33:48 -1807.296031 0.3126 BFGS: 248 17:33:49 -1807.303968 0.3124 BFGS: 249 17:33:50 -1807.311856 0.3121 BFGS: 250 17:33:51 -1807.319693 0.3118 BFGS: 251 17:33:52 -1807.327480 0.3115 BFGS: 252 17:33:53 -1807.335215 0.3112 BFGS: 253 17:33:54 -1807.342898 0.3109 BFGS: 254 17:33:56 -1807.350529 0.3106 BFGS: 255 17:33:57 -1807.358107 0.3102 BFGS: 256 17:33:57 -1807.365632 0.3099 BFGS: 257 17:33:58 -1807.373104 0.3095 BFGS: 258 17:34:00 -1807.380521 0.3091 BFGS: 259 17:34:01 -1807.387884 0.3087 BFGS: 260 17:34:02 -1807.395192 0.3083 BFGS: 261 17:34:03 -1807.402445 0.3079 BFGS: 262 17:34:04 -1807.409641 0.3074 BFGS: 263 17:34:05 -1807.416782 0.3070 BFGS: 264 17:34:07 -1807.423866 0.3065 BFGS: 265 17:34:08 -1807.430893 0.3061 BFGS: 266 17:34:10 -1807.437862 0.3056 BFGS: 267 17:34:12 -1807.444773 0.3051 BFGS: 268 17:34:13 -1807.451625 0.3045 BFGS: 269 17:34:15 -1807.458419 0.3040 BFGS: 270 17:34:15 -1807.465153 0.3035 BFGS: 271 17:34:17 -1807.471828 0.3029 BFGS: 272 17:34:18 -1807.478442 0.3023 BFGS: 273 17:34:20 -1807.484996 0.3017 BFGS: 274 17:34:21 -1807.491489 0.3011 BFGS: 275 17:34:22 -1807.497920 0.3005 BFGS: 276 17:34:24 -1807.504290 0.2998 BFGS: 277 17:34:25 -1807.510597 0.2992 BFGS: 278 17:34:26 -1807.516842 0.2985 BFGS: 279 17:34:28 -1807.523023 0.2978 BFGS: 280 17:34:29 -1807.529141 0.2971 BFGS: 281 17:34:30 -1807.535196 0.2964 BFGS: 282 17:34:31 -1807.541186 0.2956 BFGS: 283 17:34:32 -1807.547111 0.2949 BFGS: 284 17:34:33 -1807.552972 0.2941 BFGS: 285 17:34:34 -1807.558767 0.2933 BFGS: 286 17:34:34 -1807.564496 0.2925 BFGS: 287 17:34:35 -1807.570160 0.2917 BFGS: 288 17:34:36 -1807.575757 0.2908 BFGS: 289 17:34:37 -1807.581287 0.2899 BFGS: 290 17:34:38 -1807.586751 0.2891 BFGS: 291 17:34:39 -1807.592147 0.2881 BFGS: 292 17:34:41 -1807.597475 0.2872 BFGS: 293 17:34:42 -1807.602736 0.2863 BFGS: 294 17:34:43 -1807.607929 0.2853 BFGS: 295 17:34:44 -1807.613053 0.2843 BFGS: 296 17:34:47 -1807.618109 0.2833 BFGS: 297 17:34:47 -1807.623096 0.2822 BFGS: 298 17:34:48 -1807.628014 0.2812 BFGS: 299 17:34:49 -1807.632863 0.2801 BFGS: 300 17:34:50 -1807.637643 0.2790 BFGS: 301 17:34:52 -1807.642353 0.2778 BFGS: 302 17:34:53 -1807.646993 0.2767 BFGS: 303 17:34:54 -1807.651565 0.2755 BFGS: 304 17:34:55 -1807.656066 0.2743 BFGS: 305 17:34:56 -1807.660498 0.2730 BFGS: 306 17:34:57 -1807.664860 0.2718 BFGS: 307 17:34:58 -1807.669153 0.2705 BFGS: 308 17:35:00 -1807.673376 0.2692 BFGS: 309 17:35:01 -1807.677530 0.2678 BFGS: 310 17:35:02 -1807.681615 0.2664 BFGS: 311 17:35:03 -1807.685631 0.2650 BFGS: 312 17:35:05 -1807.689578 0.2636 BFGS: 313 17:35:06 -1807.693457 0.2621 BFGS: 314 17:35:06 -1807.697269 0.2605 BFGS: 315 17:35:07 -1807.701013 0.2590 BFGS: 316 17:35:08 -1807.704690 0.2574 BFGS: 317 17:35:09 -1807.708301 0.2558 BFGS: 318 17:35:10 -1807.711847 0.2541 BFGS: 319 17:35:11 -1807.715329 0.2524 BFGS: 320 17:35:13 -1807.718746 0.2506 BFGS: 321 17:35:13 -1807.722102 0.2488 BFGS: 322 17:35:14 -1807.725396 0.2470 BFGS: 323 17:35:16 -1807.728630 0.2454 BFGS: 324 17:35:17 -1807.731806 0.2438 BFGS: 325 17:35:18 -1807.734925 0.2422 BFGS: 326 17:35:20 -1807.737989 0.2405 BFGS: 327 17:35:21 -1807.741001 0.2388 BFGS: 328 17:35:22 -1807.743962 0.2369 BFGS: 329 17:35:23 -1807.746876 0.2351 BFGS: 330 17:35:24 -1807.749744 0.2331 BFGS: 331 17:35:26 -1807.752571 0.2311 BFGS: 332 17:35:27 -1807.755360 0.2291 BFGS: 333 17:35:28 -1807.758115 0.2269 BFGS: 334 17:35:29 -1807.760840 0.2246 BFGS: 335 17:35:30 -1807.763541 0.2223 BFGS: 336 17:35:31 -1807.766223 0.2198 BFGS: 337 17:35:32 -1807.768892 0.2173 BFGS: 338 17:35:34 -1807.771555 0.2146 BFGS: 339 17:35:35 -1807.774220 0.2118 BFGS: 340 17:35:36 -1807.776897 0.2088 BFGS: 341 17:35:37 -1807.779594 0.2057 BFGS: 342 17:35:38 -1807.782323 0.2024 BFGS: 343 17:35:39 -1807.785098 0.1989 BFGS: 344 17:35:41 -1807.787931 0.1952 BFGS: 345 17:35:42 -1807.790841 0.1913 BFGS: 346 17:35:43 -1807.793846 0.1872 BFGS: 347 17:35:44 -1807.796969 0.1827 BFGS: 348 17:35:45 -1807.800236 0.1779 BFGS: 349 17:35:46 -1807.803679 0.1726 BFGS: 350 17:35:48 -1807.807336 0.1669 BFGS: 351 17:35:49 -1807.811256 0.1607 BFGS: 352 17:35:50 -1807.815500 0.1538 BFGS: 353 17:35:51 -1807.820149 0.1460 BFGS: 354 17:35:52 -1807.825319 0.1371 BFGS: 355 17:35:54 -1807.831183 0.1267 BFGS: 356 17:35:55 -1807.838024 0.1140 BFGS: 357 17:35:57 -1807.846390 0.0977 BFGS: 358 17:35:58 -1807.857667 0.0757 BFGS: 359 17:36:00 -1807.873727 0.0268 BFGS: 360 17:36:01 -1807.878439 0.0225 BFGS: 361 17:36:01 -1807.882113 0.0219 BFGS: 362 17:36:02 -1807.885456 0.0211 BFGS: 363 17:36:04 -1807.888584 0.0202 BFGS: 364 17:36:05 -1807.891534 0.0192 BFGS: 365 17:36:06 -1807.894317 0.0182 BFGS: 366 17:36:07 -1807.896942 0.0172 BFGS: 367 17:36:08 -1807.899410 0.0162 BFGS: 368 17:36:09 -1807.901724 0.0153 BFGS: 369 17:36:10 -1807.903886 0.0143 BFGS: 370 17:36:11 -1807.905897 0.0133 BFGS: 371 17:36:13 -1807.907759 0.0123 BFGS: 372 17:36:14 -1807.909472 0.0113 BFGS: 373 17:36:16 -1807.911038 0.0103 BFGS: 374 17:36:17 -1807.912457 0.0094 BFGS: 375 17:36:19 -1807.913732 0.0084 BFGS: 376 17:36:20 -1807.914863 0.0074 BFGS: 377 17:36:21 -1807.915851 0.0065 BFGS: 378 17:36:22 -1807.916697 0.0055 BFGS: 379 17:36:23 -1807.917403 0.0045 BFGS: 380 17:36:25 -1807.917969 0.0036 BFGS: 381 17:36:26 -1807.918397 0.0026 BFGS: 382 17:36:27 -1807.918687 0.0017 BFGS: 383 17:36:29 -1807.918842 0.0007 BFGS: 384 17:36:30 -1807.918869 0.0001 BFGS: 385 17:36:31 -1807.918869 0.0001 BFGS: 386 17:36:32 -1807.918869 0.0000 BFGS: 387 17:36:33 -1807.918869 0.0000 BFGS: 388 17:36:34 -1807.918869 0.0000 BFGS: 389 17:36:35 -1807.918869 0.0000 BFGS: 390 17:36:37 -1807.918869 0.0000 BFGS: 391 17:36:39 -1807.918869 0.0000 BFGS: 392 17:36:40 -1807.918869 0.0000 BFGS: 393 17:36:42 -1807.918869 0.0000 BFGS: 394 17:36:44 -1807.918869 0.0000 BFGS: 395 17:36:46 -1807.918869 0.0000 Minimization converged after 395 steps. Maximum force component: 4.061449271695962e-09 eV/Angstrom Maximum stress component: 2.0906608927365577e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.24770043e-02 7.44122508e-01] [0.00000000e+00 9.47522996e-01 7.44122508e-01] [0.00000000e+00 5.24770043e-02 2.55877492e-01] [9.72120305e-36 9.47522996e-01 2.55877492e-01] [7.44122508e-01 1.00000000e+00 5.24770043e-02] [7.44122508e-01 1.00000000e+00 9.47522996e-01] [2.55877492e-01 1.00000000e+00 5.24770043e-02] [2.55877492e-01 1.00000000e+00 9.47522996e-01] [5.24770043e-02 7.44122508e-01 0.00000000e+00] [9.47522996e-01 7.44122508e-01 0.00000000e+00] [5.24770043e-02 2.55877492e-01 0.00000000e+00] [9.47522996e-01 2.55877492e-01 1.81467132e-35] [0.00000000e+00 5.52477004e-01 2.44122508e-01] [5.03565010e-35 4.47522996e-01 2.44122508e-01] [0.00000000e+00 5.52477004e-01 7.55877492e-01] [0.00000000e+00 4.47522996e-01 7.55877492e-01] [7.44122508e-01 5.00000000e-01 5.52477004e-01] [7.44122508e-01 5.00000000e-01 4.47522996e-01] [2.55877492e-01 5.00000000e-01 5.52477004e-01] [2.55877492e-01 5.00000000e-01 4.47522996e-01] [5.24770043e-02 2.44122508e-01 5.00000000e-01] [9.47522996e-01 2.44122508e-01 5.00000000e-01] [5.24770043e-02 7.55877492e-01 5.00000000e-01] [9.47522996e-01 7.55877492e-01 5.00000000e-01] [5.00000000e-01 5.24770043e-02 2.44122508e-01] [5.00000000e-01 9.47522996e-01 2.44122508e-01] [5.00000000e-01 5.24770043e-02 7.55877492e-01] [5.00000000e-01 9.47522996e-01 7.55877492e-01] [2.44122508e-01 1.00000000e+00 5.52477004e-01] [2.44122508e-01 1.00000000e+00 4.47522996e-01] [7.55877492e-01 1.00000000e+00 5.52477004e-01] [7.55877492e-01 1.00000000e+00 4.47522996e-01] [5.52477004e-01 7.44122508e-01 5.00000000e-01] [4.47522996e-01 7.44122508e-01 5.00000000e-01] [5.52477004e-01 2.55877492e-01 5.00000000e-01] [4.47522996e-01 2.55877492e-01 5.00000000e-01] [5.00000000e-01 5.52477004e-01 7.44122508e-01] [5.00000000e-01 4.47522996e-01 7.44122508e-01] [5.00000000e-01 5.52477004e-01 2.55877492e-01] [5.00000000e-01 4.47522996e-01 2.55877492e-01] [2.44122508e-01 5.00000000e-01 5.24770043e-02] [2.44122508e-01 5.00000000e-01 9.47522996e-01] [7.55877492e-01 5.00000000e-01 5.24770043e-02] [7.55877492e-01 5.00000000e-01 9.47522996e-01] [5.52477004e-01 2.44122508e-01 0.00000000e+00] [4.47522996e-01 2.44122508e-01 0.00000000e+00] [5.52477004e-01 7.55877492e-01 0.00000000e+00] [4.47522996e-01 7.55877492e-01 3.26787430e-35] [6.04857954e-01 7.77422210e-01 5.84724859e-01] [3.95142046e-01 2.22577790e-01 5.84724859e-01] [3.95142046e-01 7.77422210e-01 4.15275141e-01] [6.04857954e-01 2.22577790e-01 4.15275141e-01] [5.84724859e-01 6.04857954e-01 7.77422210e-01] [5.84724859e-01 3.95142046e-01 2.22577790e-01] [4.15275141e-01 3.95142046e-01 7.77422210e-01] [4.15275141e-01 6.04857954e-01 2.22577790e-01] [7.77422210e-01 5.84724859e-01 6.04857954e-01] [2.22577790e-01 5.84724859e-01 3.95142046e-01] [7.77422210e-01 4.15275141e-01 3.95142046e-01] [2.22577790e-01 4.15275141e-01 6.04857954e-01] [6.04857954e-01 2.77422210e-01 8.47248593e-02] [3.95142046e-01 7.22577790e-01 8.47248593e-02] [3.95142046e-01 2.77422210e-01 9.15275141e-01] [6.04857954e-01 7.22577790e-01 9.15275141e-01] [5.84724859e-01 1.04857954e-01 2.77422210e-01] [5.84724859e-01 8.95142046e-01 7.22577790e-01] [4.15275141e-01 8.95142046e-01 2.77422210e-01] [4.15275141e-01 1.04857954e-01 7.22577790e-01] [7.77422210e-01 8.47248593e-02 1.04857954e-01] [2.22577790e-01 8.47248593e-02 8.95142046e-01] [7.77422210e-01 9.15275141e-01 8.95142046e-01] [2.22577790e-01 9.15275141e-01 1.04857954e-01] [1.04857954e-01 7.77422210e-01 8.47248593e-02] [8.95142046e-01 2.22577790e-01 8.47248593e-02] [8.95142046e-01 7.77422210e-01 9.15275141e-01] [1.04857954e-01 2.22577790e-01 9.15275141e-01] [8.47248593e-02 6.04857954e-01 2.77422210e-01] [8.47248593e-02 3.95142046e-01 7.22577790e-01] [9.15275141e-01 3.95142046e-01 2.77422210e-01] [9.15275141e-01 6.04857954e-01 7.22577790e-01] [2.77422210e-01 5.84724859e-01 1.04857954e-01] [7.22577790e-01 5.84724859e-01 8.95142046e-01] [2.77422210e-01 4.15275141e-01 8.95142046e-01] [7.22577790e-01 4.15275141e-01 1.04857954e-01] [1.04857954e-01 2.77422210e-01 5.84724859e-01] [8.95142046e-01 7.22577790e-01 5.84724859e-01] [8.95142046e-01 2.77422210e-01 4.15275141e-01] [1.04857954e-01 7.22577790e-01 4.15275141e-01] [8.47248593e-02 1.04857954e-01 7.77422210e-01] [8.47248593e-02 8.95142046e-01 2.22577790e-01] [9.15275141e-01 8.95142046e-01 7.77422210e-01] [9.15275141e-01 1.04857954e-01 2.22577790e-01] [2.77422210e-01 8.47248593e-02 6.04857954e-01] [7.22577790e-01 8.47248593e-02 3.95142046e-01] [2.77422210e-01 9.15275141e-01 3.95142046e-01] [7.22577790e-01 9.15275141e-01 6.04857954e-01] [3.95142046e-01 2.22577790e-01 4.15275141e-01] [6.04857954e-01 7.77422210e-01 4.15275141e-01] [6.04857954e-01 2.22577790e-01 5.84724859e-01] [3.95142046e-01 7.77422210e-01 5.84724859e-01] [4.15275141e-01 3.95142046e-01 2.22577790e-01] [4.15275141e-01 6.04857954e-01 7.77422210e-01] [5.84724859e-01 6.04857954e-01 2.22577790e-01] [5.84724859e-01 3.95142046e-01 7.77422210e-01] [2.22577790e-01 4.15275141e-01 3.95142046e-01] [7.77422210e-01 4.15275141e-01 6.04857954e-01] [2.22577790e-01 5.84724859e-01 6.04857954e-01] [7.77422210e-01 5.84724859e-01 3.95142046e-01] [3.95142046e-01 7.22577790e-01 9.15275141e-01] [6.04857954e-01 2.77422210e-01 9.15275141e-01] [6.04857954e-01 7.22577790e-01 8.47248593e-02] [3.95142046e-01 2.77422210e-01 8.47248593e-02] [4.15275141e-01 8.95142046e-01 7.22577790e-01] [4.15275141e-01 1.04857954e-01 2.77422210e-01] [5.84724859e-01 1.04857954e-01 7.22577790e-01] [5.84724859e-01 8.95142046e-01 2.77422210e-01] [2.22577790e-01 9.15275141e-01 8.95142046e-01] [7.77422210e-01 9.15275141e-01 1.04857954e-01] [2.22577790e-01 8.47248593e-02 1.04857954e-01] [7.77422210e-01 8.47248593e-02 8.95142046e-01] [8.95142046e-01 2.22577790e-01 9.15275141e-01] [1.04857954e-01 7.77422210e-01 9.15275141e-01] [1.04857954e-01 2.22577790e-01 8.47248593e-02] [8.95142046e-01 7.77422210e-01 8.47248593e-02] [9.15275141e-01 3.95142046e-01 7.22577790e-01] [9.15275141e-01 6.04857954e-01 2.77422210e-01] [8.47248593e-02 6.04857954e-01 7.22577790e-01] [8.47248593e-02 3.95142046e-01 2.77422210e-01] [7.22577790e-01 4.15275141e-01 8.95142046e-01] [2.77422210e-01 4.15275141e-01 1.04857954e-01] [7.22577790e-01 5.84724859e-01 1.04857954e-01] [2.77422210e-01 5.84724859e-01 8.95142046e-01] [8.95142046e-01 7.22577790e-01 4.15275141e-01] [1.04857954e-01 2.77422210e-01 4.15275141e-01] [1.04857954e-01 7.22577790e-01 5.84724859e-01] [8.95142046e-01 2.77422210e-01 5.84724859e-01] [9.15275141e-01 8.95142046e-01 2.22577790e-01] [9.15275141e-01 1.04857954e-01 7.77422210e-01] [8.47248593e-02 1.04857954e-01 2.22577790e-01] [8.47248593e-02 8.95142046e-01 7.77422210e-01] [7.22577790e-01 9.15275141e-01 3.95142046e-01] [2.77422210e-01 9.15275141e-01 6.04857954e-01] [7.22577790e-01 8.47248593e-02 6.04857954e-01] [2.77422210e-01 8.47248593e-02 3.95142046e-01] [6.89337476e-01 3.30752207e-01 5.24678709e-02] [3.10662524e-01 6.69247793e-01 5.24678709e-02] [3.10662524e-01 3.30752207e-01 9.47532129e-01] [6.89337476e-01 6.69247793e-01 9.47532129e-01] [5.24678709e-02 6.89337476e-01 3.30752207e-01] [5.24678709e-02 3.10662524e-01 6.69247793e-01] [9.47532129e-01 3.10662524e-01 3.30752207e-01] [9.47532129e-01 6.89337476e-01 6.69247793e-01] [3.30752207e-01 5.24678709e-02 6.89337476e-01] [6.69247793e-01 5.24678709e-02 3.10662524e-01] [3.30752207e-01 9.47532129e-01 3.10662524e-01] [6.69247793e-01 9.47532129e-01 6.89337476e-01] [6.89337476e-01 8.30752207e-01 5.52467871e-01] [3.10662524e-01 1.69247793e-01 5.52467871e-01] [3.10662524e-01 8.30752207e-01 4.47532129e-01] [6.89337476e-01 1.69247793e-01 4.47532129e-01] [5.24678709e-02 1.89337476e-01 8.30752207e-01] [5.24678709e-02 8.10662524e-01 1.69247793e-01] [9.47532129e-01 8.10662524e-01 8.30752207e-01] [9.47532129e-01 1.89337476e-01 1.69247793e-01] [3.30752207e-01 5.52467871e-01 1.89337476e-01] [6.69247793e-01 5.52467871e-01 8.10662524e-01] [3.30752207e-01 4.47532129e-01 8.10662524e-01] [6.69247793e-01 4.47532129e-01 1.89337476e-01] [1.89337476e-01 3.30752207e-01 5.52467871e-01] [8.10662524e-01 6.69247793e-01 5.52467871e-01] [8.10662524e-01 3.30752207e-01 4.47532129e-01] [1.89337476e-01 6.69247793e-01 4.47532129e-01] [5.52467871e-01 6.89337476e-01 8.30752207e-01] [5.52467871e-01 3.10662524e-01 1.69247793e-01] [4.47532129e-01 3.10662524e-01 8.30752207e-01] [4.47532129e-01 6.89337476e-01 1.69247793e-01] [8.30752207e-01 5.24678709e-02 1.89337476e-01] [1.69247793e-01 5.24678709e-02 8.10662524e-01] [8.30752207e-01 9.47532129e-01 8.10662524e-01] [1.69247793e-01 9.47532129e-01 1.89337476e-01] [1.89337476e-01 8.30752207e-01 5.24678709e-02] [8.10662524e-01 1.69247793e-01 5.24678709e-02] [8.10662524e-01 8.30752207e-01 9.47532129e-01] [1.89337476e-01 1.69247793e-01 9.47532129e-01] [5.52467871e-01 1.89337476e-01 3.30752207e-01] [5.52467871e-01 8.10662524e-01 6.69247793e-01] [4.47532129e-01 8.10662524e-01 3.30752207e-01] [4.47532129e-01 1.89337476e-01 6.69247793e-01] [8.30752207e-01 5.52467871e-01 6.89337476e-01] [1.69247793e-01 5.52467871e-01 3.10662524e-01] [8.30752207e-01 4.47532129e-01 3.10662524e-01] [1.69247793e-01 4.47532129e-01 6.89337476e-01] [3.10662524e-01 6.69247793e-01 9.47532129e-01] [6.89337476e-01 3.30752207e-01 9.47532129e-01] [6.89337476e-01 6.69247793e-01 5.24678709e-02] [3.10662524e-01 3.30752207e-01 5.24678709e-02] [9.47532129e-01 3.10662524e-01 6.69247793e-01] [9.47532129e-01 6.89337476e-01 3.30752207e-01] [5.24678709e-02 6.89337476e-01 6.69247793e-01] [5.24678709e-02 3.10662524e-01 3.30752207e-01] [6.69247793e-01 9.47532129e-01 3.10662524e-01] [3.30752207e-01 9.47532129e-01 6.89337476e-01] [6.69247793e-01 5.24678709e-02 6.89337476e-01] [3.30752207e-01 5.24678709e-02 3.10662524e-01] [3.10662524e-01 1.69247793e-01 4.47532129e-01] [6.89337476e-01 8.30752207e-01 4.47532129e-01] [6.89337476e-01 1.69247793e-01 5.52467871e-01] [3.10662524e-01 8.30752207e-01 5.52467871e-01] [9.47532129e-01 8.10662524e-01 1.69247793e-01] [9.47532129e-01 1.89337476e-01 8.30752207e-01] [5.24678709e-02 1.89337476e-01 1.69247793e-01] [5.24678709e-02 8.10662524e-01 8.30752207e-01] [6.69247793e-01 4.47532129e-01 8.10662524e-01] [3.30752207e-01 4.47532129e-01 1.89337476e-01] [6.69247793e-01 5.52467871e-01 1.89337476e-01] [3.30752207e-01 5.52467871e-01 8.10662524e-01] [8.10662524e-01 6.69247793e-01 4.47532129e-01] [1.89337476e-01 3.30752207e-01 4.47532129e-01] [1.89337476e-01 6.69247793e-01 5.52467871e-01] [8.10662524e-01 3.30752207e-01 5.52467871e-01] [4.47532129e-01 3.10662524e-01 1.69247793e-01] [4.47532129e-01 6.89337476e-01 8.30752207e-01] [5.52467871e-01 6.89337476e-01 1.69247793e-01] [5.52467871e-01 3.10662524e-01 8.30752207e-01] [1.69247793e-01 9.47532129e-01 8.10662524e-01] [8.30752207e-01 9.47532129e-01 1.89337476e-01] [1.69247793e-01 5.24678709e-02 1.89337476e-01] [8.30752207e-01 5.24678709e-02 8.10662524e-01] [8.10662524e-01 1.69247793e-01 9.47532129e-01] [1.89337476e-01 8.30752207e-01 9.47532129e-01] [1.89337476e-01 1.69247793e-01 5.24678709e-02] [8.10662524e-01 8.30752207e-01 5.24678709e-02] [4.47532129e-01 8.10662524e-01 6.69247793e-01] [4.47532129e-01 1.89337476e-01 3.30752207e-01] [5.52467871e-01 1.89337476e-01 6.69247793e-01] [5.52467871e-01 8.10662524e-01 3.30752207e-01] [1.69247793e-01 4.47532129e-01 3.10662524e-01] [8.30752207e-01 4.47532129e-01 6.89337476e-01] [1.69247793e-01 5.52467871e-01 6.89337476e-01] [8.30752207e-01 5.52467871e-01 3.10662524e-01]] cellpar = Cell([[13.904186614465054, 1.0699652135304291e-36, 0.0], [1.0900956342927119e-36, 13.904186614465054, 0.0], [0.0, 0.0, 13.904186614465054]]) forces = [[ 1.82807821e-30 -2.85432178e-09 -5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 -5.69612430e-10] [-1.82807821e-30 -2.85432178e-09 5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 5.69612430e-10] [-5.69612430e-10 -4.38332354e-47 -2.85432178e-09] [-5.69612430e-10 -4.38332354e-47 2.85432178e-09] [ 5.69612430e-10 -3.65615641e-30 -2.85432178e-09] [ 5.69612430e-10 4.38332354e-47 2.85432178e-09] [-2.85432178e-09 -5.69612430e-10 0.00000000e+00] [ 2.85432178e-09 -5.69612430e-10 0.00000000e+00] [-2.85432178e-09 5.69612430e-10 -3.65615641e-30] [ 2.85432178e-09 5.69612430e-10 0.00000000e+00] [-2.23780347e-46 -2.85432178e-09 -5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 -5.69612430e-10] [-3.65615641e-30 -2.85432178e-09 5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 5.69612430e-10] [-5.69612430e-10 -4.38332354e-47 -2.85432178e-09] [-5.69612430e-10 -4.38332354e-47 2.85432178e-09] [ 5.69612430e-10 -3.65615641e-30 -2.85432178e-09] [ 5.69612430e-10 4.38332354e-47 2.85432178e-09] [-2.85432178e-09 -5.69612430e-10 0.00000000e+00] [ 2.85432178e-09 -5.69612430e-10 0.00000000e+00] [-2.85432178e-09 5.69612430e-10 -3.65615641e-30] [ 2.85432178e-09 5.69612430e-10 0.00000000e+00] [-2.23780347e-46 -2.85432178e-09 -5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 -5.69612430e-10] [-3.65615641e-30 -2.85432178e-09 5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 5.69612430e-10] [-5.69612430e-10 -4.38332354e-47 -2.85432178e-09] [-5.69612430e-10 -4.38332354e-47 2.85432178e-09] [ 5.69612430e-10 -3.65615641e-30 -2.85432178e-09] [ 5.69612430e-10 4.38332354e-47 2.85432178e-09] [-2.85432178e-09 -5.69612430e-10 0.00000000e+00] [ 2.85432178e-09 -5.69612430e-10 0.00000000e+00] [-2.85432178e-09 5.69612430e-10 -3.65615641e-30] [ 2.85432178e-09 5.69612430e-10 0.00000000e+00] [ 1.82807821e-30 -2.85432178e-09 -5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 -5.69612430e-10] [-1.82807821e-30 -2.85432178e-09 5.69612430e-10] [ 2.23780347e-46 2.85432178e-09 5.69612430e-10] [-5.69612430e-10 -4.38332354e-47 -2.85432178e-09] [-5.69612430e-10 -4.38332354e-47 2.85432178e-09] [ 5.69612430e-10 -3.65615641e-30 -2.85432178e-09] [ 5.69612430e-10 4.38332354e-47 2.85432178e-09] [-2.85432178e-09 -5.69612430e-10 0.00000000e+00] [ 2.85432178e-09 -5.69612430e-10 0.00000000e+00] [-2.85432178e-09 5.69612430e-10 -3.65615641e-30] [ 2.85432178e-09 5.69612430e-10 0.00000000e+00] [ 1.94053924e-09 4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 3.31198910e-09] [-3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 -1.94053924e-09 4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 -4.06144927e-09] [ 4.06144927e-09 -3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 -1.94053924e-09] [-4.06144927e-09 3.31198910e-09 1.94053924e-09] [ 1.94053924e-09 4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 3.31198910e-09] [-3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 -1.94053924e-09 4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 -4.06144927e-09] [ 4.06144927e-09 -3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 -1.94053924e-09] [-4.06144927e-09 3.31198910e-09 1.94053924e-09] [ 1.94053924e-09 4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 3.31198910e-09] [-3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 -1.94053924e-09 4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 -4.06144927e-09] [ 4.06144927e-09 -3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 -1.94053924e-09] [-4.06144927e-09 3.31198910e-09 1.94053924e-09] [ 1.94053924e-09 4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 3.31198910e-09] [-3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 -1.94053924e-09 4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 -4.06144927e-09] [ 4.06144927e-09 -3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 -1.94053924e-09] [-4.06144927e-09 3.31198910e-09 1.94053924e-09] [-1.94053924e-09 -4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 -3.31198910e-09] [ 3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 1.94053924e-09 -4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 4.06144927e-09] [-4.06144927e-09 3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 1.94053924e-09] [ 4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [-1.94053924e-09 -4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 -3.31198910e-09] [ 3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 1.94053924e-09 -4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 4.06144927e-09] [-4.06144927e-09 3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 1.94053924e-09] [ 4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [-1.94053924e-09 -4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 -3.31198910e-09] [ 3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 1.94053924e-09 -4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 4.06144927e-09] [-4.06144927e-09 3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 1.94053924e-09] [ 4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [-1.94053924e-09 -4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 4.06144927e-09 3.31198910e-09] [ 1.94053924e-09 -4.06144927e-09 -3.31198910e-09] [-1.94053924e-09 4.06144927e-09 -3.31198910e-09] [ 3.31198910e-09 -1.94053924e-09 -4.06144927e-09] [ 3.31198910e-09 1.94053924e-09 4.06144927e-09] [-3.31198910e-09 1.94053924e-09 -4.06144927e-09] [-3.31198910e-09 -1.94053924e-09 4.06144927e-09] [-4.06144927e-09 3.31198910e-09 -1.94053924e-09] [ 4.06144927e-09 3.31198910e-09 1.94053924e-09] [-4.06144927e-09 -3.31198910e-09 1.94053924e-09] [ 4.06144927e-09 -3.31198910e-09 -1.94053924e-09] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10]] stress = [2.09066089e-10 2.09066089e-10 2.09066089e-10 0.00000000e+00 0.00000000e+00 1.36015375e-33] energy per atom = -7.435319032807267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0