element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:04:25 -1415.568066 9.2954 BFGS: 1 16:04:25 -1445.876128 11.6821 BFGS: 2 16:04:25 -1456.995769 5.6763 BFGS: 3 16:04:26 -1463.799159 4.8191 BFGS: 4 16:04:26 -1456.102119 10.2681 BFGS: 5 16:04:26 -1465.054976 6.6481 BFGS: 6 16:04:27 -1458.079898 7.8129 BFGS: 7 16:04:29 -1468.388302 3.6901 BFGS: 8 16:04:31 -1461.648322 8.9235 BFGS: 9 16:04:33 -1471.080483 4.7973 BFGS: 10 16:04:34 -1468.075765 4.5577 BFGS: 11 16:04:36 -1472.714803 4.2376 BFGS: 12 16:04:38 -1470.023911 6.8724 BFGS: 13 16:04:40 -1471.212873 3.4435 BFGS: 14 16:04:42 -1470.294221 5.5590 BFGS: 15 16:04:44 -1473.158149 2.0726 BFGS: 16 16:04:46 -1473.124775 2.7610 BFGS: 17 16:04:49 -1473.454405 1.7460 BFGS: 18 16:04:51 -1473.322131 1.8823 BFGS: 19 16:04:52 -1473.601518 0.6299 BFGS: 20 16:04:54 -1473.629414 0.5230 BFGS: 21 16:04:56 -1473.667912 0.3987 BFGS: 22 16:04:58 -1473.772353 0.4813 BFGS: 23 16:05:00 -1473.791076 0.2704 BFGS: 24 16:05:02 -1473.802504 0.1882 BFGS: 25 16:05:04 -1473.808866 0.2347 BFGS: 26 16:05:05 -1473.816632 0.2967 BFGS: 27 16:05:07 -1473.825235 0.2627 BFGS: 28 16:05:08 -1473.834100 0.2554 BFGS: 29 16:05:10 -1473.846916 0.2156 BFGS: 30 16:05:12 -1473.863099 0.1628 BFGS: 31 16:05:13 -1473.880468 0.1742 BFGS: 32 16:05:15 -1473.898422 0.1730 BFGS: 33 16:05:17 -1473.916931 0.2032 BFGS: 34 16:05:18 -1473.935969 0.2379 BFGS: 35 16:05:19 -1473.955517 0.2698 BFGS: 36 16:05:20 -1473.975528 0.3011 BFGS: 37 16:05:21 -1473.995922 0.3330 BFGS: 38 16:05:22 -1474.016391 0.3656 BFGS: 39 16:05:23 -1474.037158 0.3982 BFGS: 40 16:05:24 -1474.058261 0.4281 BFGS: 41 16:05:25 -1474.079605 0.4520 BFGS: 42 16:05:26 -1474.100927 0.4665 BFGS: 43 16:05:28 -1474.122388 0.4693 BFGS: 44 16:05:29 -1474.143949 0.4579 BFGS: 45 16:05:30 -1474.165493 0.4322 BFGS: 46 16:05:31 -1474.186842 0.3944 BFGS: 47 16:05:32 -1474.207783 0.3485 BFGS: 48 16:05:33 -1474.228105 0.2987 BFGS: 49 16:05:34 -1474.247644 0.2488 BFGS: 50 16:05:34 -1474.266316 0.2017 BFGS: 51 16:05:35 -1474.284105 0.1595 BFGS: 52 16:05:36 -1474.301037 0.1238 BFGS: 53 16:05:37 -1474.317157 0.1003 BFGS: 54 16:05:38 -1474.332509 0.0935 BFGS: 55 16:05:39 -1474.347129 0.0940 BFGS: 56 16:05:40 -1474.361042 0.1022 BFGS: 57 16:05:40 -1474.374200 0.1077 BFGS: 58 16:05:41 -1474.386769 0.1103 BFGS: 59 16:05:42 -1474.398548 0.1117 BFGS: 60 16:05:43 -1474.409616 0.1089 BFGS: 61 16:05:44 -1474.419902 0.1056 BFGS: 62 16:05:45 -1474.429465 0.0986 BFGS: 63 16:05:46 -1474.438206 0.0914 BFGS: 64 16:05:46 -1474.446159 0.0803 BFGS: 65 16:05:47 -1474.453226 0.0815 BFGS: 66 16:05:48 -1474.459398 0.0832 BFGS: 67 16:05:49 -1474.464211 0.0892 BFGS: 68 16:05:50 -1474.468197 0.0957 BFGS: 69 16:05:51 -1474.471036 0.0965 BFGS: 70 16:05:52 -1474.472919 0.1119 BFGS: 71 16:05:52 -1474.473653 0.1009 BFGS: 72 16:05:53 -1474.474240 0.1199 BFGS: 73 16:05:54 -1474.475856 0.1327 BFGS: 74 16:05:54 -1474.478363 0.1694 BFGS: 75 16:05:55 -1474.480304 0.1567 BFGS: 76 16:05:56 -1474.482457 0.1342 BFGS: 77 16:05:57 -1474.485366 0.1142 BFGS: 78 16:05:58 -1474.489446 0.1574 BFGS: 79 16:05:59 -1474.492197 0.2460 BFGS: 80 16:06:00 -1474.494394 0.2897 BFGS: 81 16:06:00 -1474.496301 0.3031 BFGS: 82 16:06:01 -1474.498302 0.3055 BFGS: 83 16:06:02 -1474.500687 0.3054 BFGS: 84 16:06:03 -1474.503478 0.3043 BFGS: 85 16:06:04 -1474.506608 0.3036 BFGS: 86 16:06:04 -1474.510005 0.3033 BFGS: 87 16:06:05 -1474.513611 0.3033 BFGS: 88 16:06:06 -1474.517384 0.3034 BFGS: 89 16:06:07 -1474.521293 0.3037 BFGS: 90 16:06:08 -1474.525313 0.3040 BFGS: 91 16:06:09 -1474.529427 0.3044 BFGS: 92 16:06:09 -1474.533620 0.3047 BFGS: 93 16:06:10 -1474.537881 0.3051 BFGS: 94 16:06:11 -1474.542202 0.3055 BFGS: 95 16:06:12 -1474.546576 0.3059 BFGS: 96 16:06:13 -1474.550995 0.3063 BFGS: 97 16:06:14 -1474.555456 0.3067 BFGS: 98 16:06:15 -1474.559954 0.3071 BFGS: 99 16:06:15 -1474.564486 0.3075 BFGS: 100 16:06:15 -1474.569049 0.3079 BFGS: 101 16:06:16 -1474.573640 0.3083 BFGS: 102 16:06:16 -1474.578256 0.3086 BFGS: 103 16:06:16 -1474.582897 0.3090 BFGS: 104 16:06:17 -1474.587560 0.3093 BFGS: 105 16:06:18 -1474.592243 0.3097 BFGS: 106 16:06:19 -1474.596945 0.3100 BFGS: 107 16:06:20 -1474.601666 0.3103 BFGS: 108 16:06:21 -1474.606403 0.3107 BFGS: 109 16:06:21 -1474.611156 0.3110 BFGS: 110 16:06:22 -1474.615923 0.3113 BFGS: 111 16:06:23 -1474.620705 0.3116 BFGS: 112 16:06:24 -1474.625500 0.3119 BFGS: 113 16:06:25 -1474.630308 0.3122 BFGS: 114 16:06:25 -1474.635127 0.3125 BFGS: 115 16:06:26 -1474.639958 0.3128 BFGS: 116 16:06:27 -1474.644800 0.3131 BFGS: 117 16:06:28 -1474.649651 0.3133 BFGS: 118 16:06:29 -1474.654513 0.3136 BFGS: 119 16:06:29 -1474.659384 0.3139 BFGS: 120 16:06:30 -1474.664264 0.3141 BFGS: 121 16:06:31 -1474.669152 0.3144 BFGS: 122 16:06:32 -1474.674049 0.3146 BFGS: 123 16:06:32 -1474.678953 0.3149 BFGS: 124 16:06:33 -1474.683866 0.3151 BFGS: 125 16:06:34 -1474.688785 0.3154 BFGS: 126 16:06:35 -1474.693711 0.3156 BFGS: 127 16:06:35 -1474.698645 0.3158 BFGS: 128 16:06:36 -1474.703585 0.3160 BFGS: 129 16:06:37 -1474.708531 0.3163 BFGS: 130 16:06:38 -1474.713483 0.3165 BFGS: 131 16:06:39 -1474.718441 0.3167 BFGS: 132 16:06:39 -1474.723405 0.3169 BFGS: 133 16:06:40 -1474.728374 0.3171 BFGS: 134 16:06:41 -1474.733349 0.3173 BFGS: 135 16:06:42 -1474.738329 0.3175 BFGS: 136 16:06:43 -1474.743314 0.3177 BFGS: 137 16:06:44 -1474.748305 0.3179 BFGS: 138 16:06:44 -1474.753299 0.3180 BFGS: 139 16:06:45 -1474.758299 0.3182 BFGS: 140 16:06:46 -1474.763303 0.3184 BFGS: 141 16:06:46 -1474.768311 0.3185 BFGS: 142 16:06:47 -1474.773324 0.3187 BFGS: 143 16:06:47 -1474.778340 0.3188 BFGS: 144 16:06:48 -1474.783361 0.3190 BFGS: 145 16:06:49 -1474.788386 0.3191 BFGS: 146 16:06:49 -1474.793414 0.3193 BFGS: 147 16:06:50 -1474.798446 0.3194 BFGS: 148 16:06:51 -1474.803482 0.3196 BFGS: 149 16:06:52 -1474.808521 0.3197 BFGS: 150 16:06:53 -1474.813564 0.3198 BFGS: 151 16:06:54 -1474.818610 0.3199 BFGS: 152 16:06:54 -1474.823659 0.3200 BFGS: 153 16:06:55 -1474.828711 0.3201 BFGS: 154 16:06:56 -1474.833766 0.3202 BFGS: 155 16:06:57 -1474.838824 0.3203 BFGS: 156 16:06:58 -1474.843885 0.3204 BFGS: 157 16:06:58 -1474.848949 0.3205 BFGS: 158 16:06:59 -1474.854015 0.3206 BFGS: 159 16:07:00 -1474.859084 0.3207 BFGS: 160 16:07:01 -1474.864155 0.3207 BFGS: 161 16:07:02 -1474.869228 0.3208 BFGS: 162 16:07:02 -1474.874304 0.3209 BFGS: 163 16:07:03 -1474.879382 0.3209 BFGS: 164 16:07:04 -1474.884463 0.3210 BFGS: 165 16:07:05 -1474.889545 0.3210 BFGS: 166 16:07:05 -1474.894629 0.3211 BFGS: 167 16:07:05 -1474.899715 0.3211 BFGS: 168 16:07:05 -1474.904803 0.3211 BFGS: 169 16:07:06 -1474.909892 0.3212 BFGS: 170 16:07:06 -1474.914983 0.3212 BFGS: 171 16:07:07 -1474.920076 0.3212 BFGS: 172 16:07:07 -1474.925170 0.3212 BFGS: 173 16:07:07 -1474.930265 0.3212 BFGS: 174 16:07:08 -1474.935362 0.3212 BFGS: 175 16:07:08 -1474.940459 0.3212 BFGS: 176 16:07:08 -1474.945558 0.3212 BFGS: 177 16:07:09 -1474.950658 0.3212 BFGS: 178 16:07:09 -1474.955759 0.3212 BFGS: 179 16:07:09 -1474.960861 0.3211 BFGS: 180 16:07:10 -1474.965963 0.3211 BFGS: 181 16:07:11 -1474.971066 0.3211 BFGS: 182 16:07:11 -1474.976170 0.3210 BFGS: 183 16:07:12 -1474.981274 0.3210 BFGS: 184 16:07:12 -1474.986379 0.3209 BFGS: 185 16:07:13 -1474.991484 0.3209 BFGS: 186 16:07:13 -1474.996589 0.3208 BFGS: 187 16:07:14 -1475.001695 0.3207 BFGS: 188 16:07:15 -1475.006800 0.3206 BFGS: 189 16:07:15 -1475.011906 0.3206 BFGS: 190 16:07:16 -1475.017011 0.3205 BFGS: 191 16:07:17 -1475.022116 0.3204 BFGS: 192 16:07:17 -1475.027222 0.3203 BFGS: 193 16:07:18 -1475.032326 0.3202 BFGS: 194 16:07:19 -1475.037431 0.3201 BFGS: 195 16:07:19 -1475.042534 0.3199 BFGS: 196 16:07:20 -1475.047638 0.3198 BFGS: 197 16:07:21 -1475.052740 0.3197 BFGS: 198 16:07:21 -1475.057842 0.3195 BFGS: 199 16:07:22 -1475.062943 0.3194 BFGS: 200 16:07:22 -1475.068043 0.3193 BFGS: 201 16:07:23 -1475.073141 0.3191 BFGS: 202 16:07:24 -1475.078239 0.3189 BFGS: 203 16:07:24 -1475.083336 0.3188 BFGS: 204 16:07:25 -1475.088431 0.3186 BFGS: 205 16:07:26 -1475.093525 0.3184 BFGS: 206 16:07:27 -1475.098617 0.3182 BFGS: 207 16:07:28 -1475.103708 0.3181 BFGS: 208 16:07:28 -1475.108797 0.3179 BFGS: 209 16:07:28 -1475.113885 0.3177 BFGS: 210 16:07:29 -1475.118970 0.3174 BFGS: 211 16:07:29 -1475.124054 0.3172 BFGS: 212 16:07:29 -1475.129135 0.3170 BFGS: 213 16:07:30 -1475.134215 0.3168 BFGS: 214 16:07:31 -1475.139292 0.3165 BFGS: 215 16:07:32 -1475.144367 0.3163 BFGS: 216 16:07:33 -1475.149439 0.3160 BFGS: 217 16:07:33 -1475.154509 0.3158 BFGS: 218 16:07:33 -1475.159576 0.3155 BFGS: 219 16:07:34 -1475.164641 0.3153 BFGS: 220 16:07:34 -1475.169703 0.3150 BFGS: 221 16:07:35 -1475.174762 0.3147 BFGS: 222 16:07:35 -1475.179818 0.3144 BFGS: 223 16:07:36 -1475.184870 0.3141 BFGS: 224 16:07:37 -1475.189920 0.3138 BFGS: 225 16:07:37 -1475.194966 0.3135 BFGS: 226 16:07:37 -1475.200009 0.3132 BFGS: 227 16:07:38 -1475.205049 0.3129 BFGS: 228 16:07:38 -1475.210085 0.3126 BFGS: 229 16:07:39 -1475.215117 0.3122 BFGS: 230 16:07:39 -1475.220145 0.3119 BFGS: 231 16:07:39 -1475.225170 0.3115 BFGS: 232 16:07:40 -1475.230190 0.3112 BFGS: 233 16:07:40 -1475.235207 0.3108 BFGS: 234 16:07:40 -1475.240219 0.3104 BFGS: 235 16:07:41 -1475.245227 0.3101 BFGS: 236 16:07:41 -1475.250230 0.3097 BFGS: 237 16:07:41 -1475.255229 0.3093 BFGS: 238 16:07:42 -1475.260224 0.3089 BFGS: 239 16:07:42 -1475.265213 0.3085 BFGS: 240 16:07:42 -1475.270198 0.3081 BFGS: 241 16:07:43 -1475.275178 0.3077 BFGS: 242 16:07:43 -1475.280153 0.3072 BFGS: 243 16:07:44 -1475.285122 0.3068 BFGS: 244 16:07:44 -1475.290087 0.3064 BFGS: 245 16:07:44 -1475.295045 0.3059 BFGS: 246 16:07:45 -1475.299999 0.3055 BFGS: 247 16:07:45 -1475.304947 0.3050 BFGS: 248 16:07:46 -1475.309889 0.3045 BFGS: 249 16:07:47 -1475.314825 0.3040 BFGS: 250 16:07:47 -1475.319755 0.3036 BFGS: 251 16:07:48 -1475.324680 0.3031 BFGS: 252 16:07:48 -1475.329598 0.3026 BFGS: 253 16:07:49 -1475.334510 0.3021 BFGS: 254 16:07:50 -1475.339415 0.3015 BFGS: 255 16:07:51 -1475.344314 0.3010 BFGS: 256 16:07:51 -1475.349206 0.3005 BFGS: 257 16:07:52 -1475.354092 0.2999 BFGS: 258 16:07:53 -1475.358970 0.2994 BFGS: 259 16:07:53 -1475.363842 0.2988 BFGS: 260 16:07:54 -1475.368706 0.2983 BFGS: 261 16:07:55 -1475.373564 0.2977 BFGS: 262 16:07:55 -1475.378414 0.2971 BFGS: 263 16:07:56 -1475.383256 0.2965 BFGS: 264 16:07:56 -1475.388091 0.2959 BFGS: 265 16:07:57 -1475.392918 0.2953 BFGS: 266 16:07:58 -1475.397737 0.2947 BFGS: 267 16:07:58 -1475.402549 0.2941 BFGS: 268 16:07:59 -1475.407352 0.2935 BFGS: 269 16:08:00 -1475.412147 0.2929 BFGS: 270 16:08:00 -1475.416933 0.2922 BFGS: 271 16:08:01 -1475.421712 0.2916 BFGS: 272 16:08:01 -1475.426481 0.2909 BFGS: 273 16:08:02 -1475.431242 0.2902 BFGS: 274 16:08:02 -1475.435994 0.2896 BFGS: 275 16:08:03 -1475.440737 0.2889 BFGS: 276 16:08:04 -1475.445471 0.2882 BFGS: 277 16:08:04 -1475.450195 0.2875 BFGS: 278 16:08:05 -1475.454910 0.2868 BFGS: 279 16:08:05 -1475.459616 0.2860 BFGS: 280 16:08:06 -1475.464312 0.2853 BFGS: 281 16:08:06 -1475.468998 0.2846 BFGS: 282 16:08:07 -1475.473674 0.2838 BFGS: 283 16:08:08 -1475.478340 0.2831 BFGS: 284 16:08:08 -1475.482996 0.2823 BFGS: 285 16:08:09 -1475.487642 0.2816 BFGS: 286 16:08:09 -1475.492277 0.2808 BFGS: 287 16:08:10 -1475.496901 0.2800 BFGS: 288 16:08:10 -1475.501515 0.2792 BFGS: 289 16:08:11 -1475.506118 0.2784 BFGS: 290 16:08:11 -1475.510709 0.2776 BFGS: 291 16:08:12 -1475.515290 0.2767 BFGS: 292 16:08:12 -1475.519859 0.2759 BFGS: 293 16:08:12 -1475.524417 0.2751 BFGS: 294 16:08:13 -1475.528963 0.2742 BFGS: 295 16:08:13 -1475.533497 0.2734 BFGS: 296 16:08:13 -1475.538019 0.2725 BFGS: 297 16:08:14 -1475.542529 0.2716 BFGS: 298 16:08:14 -1475.547027 0.2707 BFGS: 299 16:08:14 -1475.551513 0.2698 BFGS: 300 16:08:15 -1475.555986 0.2689 BFGS: 301 16:08:15 -1475.560446 0.2680 BFGS: 302 16:08:15 -1475.564893 0.2671 BFGS: 303 16:08:16 -1475.569328 0.2661 BFGS: 304 16:08:16 -1475.573749 0.2652 BFGS: 305 16:08:16 -1475.578157 0.2642 BFGS: 306 16:08:16 -1475.582552 0.2633 BFGS: 307 16:08:17 -1475.586932 0.2623 BFGS: 308 16:08:17 -1475.591299 0.2613 BFGS: 309 16:08:17 -1475.595653 0.2603 BFGS: 310 16:08:18 -1475.599991 0.2593 BFGS: 311 16:08:18 -1475.604316 0.2583 BFGS: 312 16:08:18 -1475.608626 0.2573 BFGS: 313 16:08:19 -1475.612922 0.2563 BFGS: 314 16:08:19 -1475.617203 0.2552 BFGS: 315 16:08:19 -1475.621469 0.2542 BFGS: 316 16:08:20 -1475.625719 0.2531 BFGS: 317 16:08:20 -1475.629955 0.2520 BFGS: 318 16:08:20 -1475.634175 0.2509 BFGS: 319 16:08:21 -1475.638379 0.2498 BFGS: 320 16:08:21 -1475.642567 0.2487 BFGS: 321 16:08:21 -1475.646740 0.2476 BFGS: 322 16:08:22 -1475.650896 0.2465 BFGS: 323 16:08:23 -1475.655036 0.2454 BFGS: 324 16:08:23 -1475.659160 0.2442 BFGS: 325 16:08:24 -1475.663266 0.2431 BFGS: 326 16:08:25 -1475.667356 0.2419 BFGS: 327 16:08:25 -1475.671429 0.2407 BFGS: 328 16:08:26 -1475.675485 0.2395 BFGS: 329 16:08:27 -1475.679523 0.2383 BFGS: 330 16:08:27 -1475.683543 0.2371 BFGS: 331 16:08:28 -1475.687546 0.2359 BFGS: 332 16:08:29 -1475.691531 0.2347 BFGS: 333 16:08:29 -1475.695497 0.2334 BFGS: 334 16:08:30 -1475.699445 0.2322 BFGS: 335 16:08:31 -1475.703375 0.2309 BFGS: 336 16:08:31 -1475.707286 0.2297 BFGS: 337 16:08:32 -1475.711177 0.2284 BFGS: 338 16:08:32 -1475.715050 0.2271 BFGS: 339 16:08:33 -1475.718903 0.2258 BFGS: 340 16:08:33 -1475.722737 0.2245 BFGS: 341 16:08:34 -1475.726551 0.2231 BFGS: 342 16:08:35 -1475.730345 0.2218 BFGS: 343 16:08:35 -1475.734118 0.2204 BFGS: 344 16:08:36 -1475.737872 0.2191 BFGS: 345 16:08:36 -1475.741604 0.2177 BFGS: 346 16:08:37 -1475.745316 0.2163 BFGS: 347 16:08:37 -1475.749007 0.2149 BFGS: 348 16:08:37 -1475.752677 0.2135 BFGS: 349 16:08:37 -1475.756325 0.2121 BFGS: 350 16:08:38 -1475.759952 0.2106 BFGS: 351 16:08:38 -1475.763557 0.2092 BFGS: 352 16:08:38 -1475.767139 0.2077 BFGS: 353 16:08:39 -1475.770700 0.2063 BFGS: 354 16:08:39 -1475.774237 0.2048 BFGS: 355 16:08:40 -1475.777752 0.2033 BFGS: 356 16:08:41 -1475.781244 0.2018 BFGS: 357 16:08:41 -1475.784713 0.2003 BFGS: 358 16:08:42 -1475.788158 0.1987 BFGS: 359 16:08:42 -1475.791580 0.1972 BFGS: 360 16:08:43 -1475.794977 0.1956 BFGS: 361 16:08:43 -1475.798351 0.1941 BFGS: 362 16:08:44 -1475.801700 0.1925 BFGS: 363 16:08:44 -1475.805024 0.1909 BFGS: 364 16:08:45 -1475.808324 0.1893 BFGS: 365 16:08:45 -1475.811598 0.1877 BFGS: 366 16:08:46 -1475.814847 0.1860 BFGS: 367 16:08:47 -1475.818071 0.1844 BFGS: 368 16:08:47 -1475.821268 0.1827 BFGS: 369 16:08:48 -1475.824439 0.1811 BFGS: 370 16:08:48 -1475.827584 0.1794 BFGS: 371 16:08:49 -1475.830702 0.1777 BFGS: 372 16:08:50 -1475.833794 0.1760 BFGS: 373 16:08:50 -1475.836858 0.1743 BFGS: 374 16:08:51 -1475.839894 0.1725 BFGS: 375 16:08:51 -1475.842903 0.1708 BFGS: 376 16:08:52 -1475.845884 0.1690 BFGS: 377 16:08:52 -1475.848837 0.1672 BFGS: 378 16:08:53 -1475.851761 0.1654 BFGS: 379 16:08:54 -1475.854656 0.1636 BFGS: 380 16:08:54 -1475.857522 0.1618 BFGS: 381 16:08:55 -1475.860359 0.1600 BFGS: 382 16:08:55 -1475.863166 0.1581 BFGS: 383 16:08:56 -1475.865943 0.1563 BFGS: 384 16:08:56 -1475.868690 0.1544 BFGS: 385 16:08:57 -1475.871406 0.1525 BFGS: 386 16:08:57 -1475.874092 0.1506 BFGS: 387 16:08:57 -1475.876746 0.1487 BFGS: 388 16:08:58 -1475.879368 0.1468 BFGS: 389 16:08:58 -1475.881959 0.1448 BFGS: 390 16:08:59 -1475.884518 0.1429 BFGS: 391 16:08:59 -1475.887044 0.1409 BFGS: 392 16:08:59 -1475.889538 0.1389 BFGS: 393 16:09:00 -1475.891998 0.1369 BFGS: 394 16:09:00 -1475.894425 0.1349 BFGS: 395 16:09:01 -1475.896818 0.1328 BFGS: 396 16:09:01 -1475.899177 0.1308 BFGS: 397 16:09:01 -1475.901502 0.1287 BFGS: 398 16:09:02 -1475.903792 0.1267 BFGS: 399 16:09:02 -1475.906046 0.1245 BFGS: 400 16:09:03 -1475.908266 0.1225 BFGS: 401 16:09:03 -1475.910449 0.1203 BFGS: 402 16:09:04 -1475.912596 0.1182 BFGS: 403 16:09:04 -1475.914706 0.1159 BFGS: 404 16:09:04 -1475.916781 0.1140 BFGS: 405 16:09:05 -1475.918815 0.1125 BFGS: 406 16:09:05 -1475.920816 0.1101 BFGS: 407 16:09:06 -1475.922772 0.1098 BFGS: 408 16:09:06 -1475.924700 0.1064 BFGS: 409 16:09:07 -1475.926573 0.1072 BFGS: 410 16:09:07 -1475.928426 0.1027 BFGS: 411 16:09:08 -1475.930218 0.1041 BFGS: 412 16:09:08 -1475.931989 0.0997 BFGS: 413 16:09:09 -1475.933702 0.1003 BFGS: 414 16:09:09 -1475.935388 0.0969 BFGS: 415 16:09:10 -1475.937022 0.0964 BFGS: 416 16:09:10 -1475.938621 0.0937 BFGS: 417 16:09:10 -1475.940172 0.0926 BFGS: 418 16:09:11 -1475.941685 0.0903 BFGS: 419 16:09:11 -1475.943151 0.0888 BFGS: 420 16:09:12 -1475.944575 0.0867 BFGS: 421 16:09:12 -1475.945954 0.0850 BFGS: 422 16:09:13 -1475.947289 0.0829 BFGS: 423 16:09:13 -1475.948578 0.0810 BFGS: 424 16:09:13 -1475.949822 0.0789 BFGS: 425 16:09:14 -1475.951018 0.0769 BFGS: 426 16:09:14 -1475.952169 0.0748 BFGS: 427 16:09:15 -1475.953271 0.0727 BFGS: 428 16:09:15 -1475.954326 0.0704 BFGS: 429 16:09:15 -1475.955333 0.0682 BFGS: 430 16:09:16 -1475.956290 0.0659 BFGS: 431 16:09:16 -1475.957198 0.0638 BFGS: 432 16:09:17 -1475.958055 0.0633 BFGS: 433 16:09:17 -1475.958863 0.0626 BFGS: 434 16:09:17 -1475.959619 0.0620 BFGS: 435 16:09:18 -1475.960324 0.0612 BFGS: 436 16:09:18 -1475.960979 0.0604 BFGS: 437 16:09:18 -1475.961581 0.0594 BFGS: 438 16:09:19 -1475.962134 0.0584 BFGS: 439 16:09:19 -1475.962637 0.0572 BFGS: 440 16:09:20 -1475.963094 0.0558 BFGS: 441 16:09:20 -1475.963510 0.0540 BFGS: 442 16:09:20 -1475.963898 0.0519 BFGS: 443 16:09:21 -1475.964289 0.0487 BFGS: 444 16:09:21 -1475.964769 0.0437 BFGS: 445 16:09:22 -1475.965325 0.0372 BFGS: 446 16:09:22 -1475.966124 0.0316 BFGS: 447 16:09:22 -1475.966644 0.0274 BFGS: 448 16:09:23 -1475.967067 0.0241 BFGS: 449 16:09:23 -1475.967430 0.0204 BFGS: 450 16:09:24 -1475.967735 0.0175 BFGS: 451 16:09:24 -1475.967990 0.0139 BFGS: 452 16:09:24 -1475.968193 0.0113 BFGS: 453 16:09:25 -1475.968346 0.0075 BFGS: 454 16:09:25 -1475.968449 0.0053 BFGS: 455 16:09:26 -1475.968503 0.0013 BFGS: 456 16:09:26 -1475.968511 0.0022 BFGS: 457 16:09:27 -1475.968511 0.0014 BFGS: 458 16:09:27 -1475.968511 0.0002 BFGS: 459 16:09:27 -1475.968511 0.0002 BFGS: 460 16:09:28 -1475.968511 0.0001 BFGS: 461 16:09:28 -1475.968511 0.0000 BFGS: 462 16:09:29 -1475.968511 0.0000 BFGS: 463 16:09:29 -1475.968511 0.0000 BFGS: 464 16:09:29 -1475.968511 0.0000 BFGS: 465 16:09:30 -1475.968511 0.0000 BFGS: 466 16:09:30 -1475.968511 0.0000 BFGS: 467 16:09:31 -1475.968511 0.0000 BFGS: 468 16:09:31 -1475.968511 0.0000 BFGS: 469 16:09:31 -1475.968511 0.0000 BFGS: 470 16:09:32 -1475.968511 0.0000 BFGS: 471 16:09:32 -1475.968511 0.0000 BFGS: 472 16:09:33 -1475.968511 0.0000 BFGS: 473 16:09:33 -1475.968511 0.0000 Minimization converged after 473 steps. Maximum force component: 9.578336710564257e-09 eV/Angstrom Maximum stress component: 6.041299766740437e-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'] basis = [[1.08225091e-01 8.91774909e-01 1.43860370e-01] [1.08225091e-01 2.16450182e-01 1.43860370e-01] [7.83549818e-01 8.91774909e-01 1.43860370e-01] [8.91774909e-01 1.08225091e-01 8.56139630e-01] [2.16450182e-01 1.08225091e-01 8.56139630e-01] [8.91774909e-01 7.83549818e-01 8.56139630e-01] [7.74891758e-01 2.25108242e-01 4.77193703e-01] [7.74891758e-01 5.49783516e-01 4.77193703e-01] [4.50216484e-01 2.25108242e-01 4.77193703e-01] [5.58441576e-01 4.41558424e-01 1.89472963e-01] [8.83116849e-01 4.41558424e-01 1.89472963e-01] [5.58441576e-01 1.16883151e-01 1.89472963e-01] [4.41558424e-01 5.58441576e-01 8.10527037e-01] [4.41558424e-01 8.83116849e-01 8.10527037e-01] [1.16883151e-01 5.58441576e-01 8.10527037e-01] [2.25108242e-01 7.74891758e-01 5.22806297e-01] [5.49783516e-01 7.74891758e-01 5.22806297e-01] [2.25108242e-01 4.50216484e-01 5.22806297e-01] [1.45429625e-01 8.54570375e-01 8.94993830e-02] [1.45429625e-01 2.90859249e-01 8.94993830e-02] [7.09140751e-01 8.54570375e-01 8.94993830e-02] [8.54570375e-01 1.45429625e-01 9.10500617e-01] [2.90859249e-01 1.45429625e-01 9.10500617e-01] [8.54570375e-01 7.09140751e-01 9.10500617e-01] [8.12096291e-01 1.87903709e-01 4.22832716e-01] [8.12096291e-01 6.24192583e-01 4.22832716e-01] [3.75807417e-01 1.87903709e-01 4.22832716e-01] [5.21237042e-01 4.78762958e-01 2.43833950e-01] [9.57525916e-01 4.78762958e-01 2.43833950e-01] [5.21237042e-01 4.24740841e-02 2.43833950e-01] [4.78762958e-01 5.21237042e-01 7.56166050e-01] [4.78762958e-01 9.57525916e-01 7.56166050e-01] [4.24740841e-02 5.21237042e-01 7.56166050e-01] [1.87903709e-01 8.12096291e-01 5.77167284e-01] [6.24192583e-01 8.12096291e-01 5.77167284e-01] [1.87903709e-01 3.75807417e-01 5.77167284e-01] [6.94585939e-01 1.24952312e-01 1.54522612e-01] [8.75047688e-01 5.69633627e-01 1.54522612e-01] [4.30366373e-01 3.05414061e-01 1.54522612e-01] [1.24952312e-01 6.94585939e-01 8.45477388e-01] [5.69633627e-01 8.75047688e-01 8.45477388e-01] [3.05414061e-01 4.30366373e-01 8.45477388e-01] [3.61252605e-01 4.58285645e-01 4.87855946e-01] [5.41714355e-01 9.02966960e-01 4.87855946e-01] [9.70330398e-02 6.38747395e-01 4.87855946e-01] [7.91618978e-01 2.79192720e-02 1.78810721e-01] [2.36300294e-01 2.08381022e-01 1.78810721e-01] [9.72080728e-01 7.63699706e-01 1.78810721e-01] [2.79192720e-02 7.91618978e-01 8.21189279e-01] [2.08381022e-01 2.36300294e-01 8.21189279e-01] [7.63699706e-01 9.72080728e-01 8.21189279e-01] [4.58285645e-01 3.61252605e-01 5.12144054e-01] [9.02966960e-01 5.41714355e-01 5.12144054e-01] [6.38747395e-01 9.70330398e-02 5.12144054e-01] [3.05414061e-01 8.75047688e-01 8.45477388e-01] [1.24952312e-01 4.30366373e-01 8.45477388e-01] [5.69633627e-01 6.94585939e-01 8.45477388e-01] [8.75047688e-01 3.05414061e-01 1.54522612e-01] [4.30366373e-01 1.24952312e-01 1.54522612e-01] [6.94585939e-01 5.69633627e-01 1.54522612e-01] [9.72080728e-01 2.08381022e-01 1.78810721e-01] [7.91618978e-01 7.63699706e-01 1.78810721e-01] [2.36300294e-01 2.79192720e-02 1.78810721e-01] [5.41714355e-01 6.38747395e-01 4.87855946e-01] [9.70330398e-02 4.58285645e-01 4.87855946e-01] [3.61252605e-01 9.02966960e-01 4.87855946e-01] [6.38747395e-01 5.41714355e-01 5.12144054e-01] [4.58285645e-01 9.70330398e-02 5.12144054e-01] [9.02966960e-01 3.61252605e-01 5.12144054e-01] [2.08381022e-01 9.72080728e-01 8.21189279e-01] [7.63699706e-01 7.91618978e-01 8.21189279e-01] [2.79192720e-02 2.36300294e-01 8.21189279e-01] [6.05787105e-01 5.89303772e-02 9.88977127e-02] [9.41069623e-01 5.46856727e-01 9.88977127e-02] [4.53143273e-01 3.94212895e-01 9.88977127e-02] [5.89303772e-02 6.05787105e-01 9.01102287e-01] [5.46856727e-01 9.41069623e-01 9.01102287e-01] [3.94212895e-01 4.53143273e-01 9.01102287e-01] [2.72453771e-01 3.92263711e-01 4.32231046e-01] [6.07736289e-01 8.80190061e-01 4.32231046e-01] [1.19809939e-01 7.27546229e-01 4.32231046e-01] [7.25597044e-01 9.39120438e-01 2.34435621e-01] [2.13523394e-01 2.74402956e-01 2.34435621e-01] [6.08795622e-02 7.86476606e-01 2.34435621e-01] [9.39120438e-01 7.25597044e-01 7.65564379e-01] [2.74402956e-01 2.13523394e-01 7.65564379e-01] [7.86476606e-01 6.08795622e-02 7.65564379e-01] [3.92263711e-01 2.72453771e-01 5.67768954e-01] [8.80190061e-01 6.07736289e-01 5.67768954e-01] [7.27546229e-01 1.19809939e-01 5.67768954e-01] [3.94212895e-01 9.41069623e-01 9.01102287e-01] [5.89303772e-02 4.53143273e-01 9.01102287e-01] [5.46856727e-01 6.05787105e-01 9.01102287e-01] [9.41069623e-01 3.94212895e-01 9.88977127e-02] [4.53143273e-01 5.89303772e-02 9.88977127e-02] [6.05787105e-01 5.46856727e-01 9.88977127e-02] [6.08795622e-02 2.74402956e-01 2.34435621e-01] [7.25597044e-01 7.86476606e-01 2.34435621e-01] [2.13523394e-01 9.39120438e-01 2.34435621e-01] [6.07736289e-01 7.27546229e-01 4.32231046e-01] [1.19809939e-01 3.92263711e-01 4.32231046e-01] [2.72453771e-01 8.80190061e-01 4.32231046e-01] [7.27546229e-01 6.07736289e-01 5.67768954e-01] [3.92263711e-01 1.19809939e-01 5.67768954e-01] [8.80190061e-01 2.72453771e-01 5.67768954e-01] [2.74402956e-01 6.08795622e-02 7.65564379e-01] [7.86476606e-01 7.25597044e-01 7.65564379e-01] [9.39120438e-01 2.13523394e-01 7.65564379e-01] [6.24018042e-01 6.85419631e-01 6.68141185e-02] [3.14580369e-01 9.38598410e-01 6.68141185e-02] [6.14015898e-02 3.75981958e-01 6.68141185e-02] [6.85419631e-01 6.24018042e-01 9.33185882e-01] [9.38598410e-01 3.14580369e-01 9.33185882e-01] [3.75981958e-01 6.14015898e-02 9.33185882e-01] [2.90684708e-01 1.87529647e-02 4.00147452e-01] [9.81247035e-01 2.71931744e-01 4.00147452e-01] [7.28068256e-01 7.09315292e-01 4.00147452e-01] [3.52086298e-01 9.57351375e-01 2.66519215e-01] [6.05265077e-01 6.47913702e-01 2.66519215e-01] [4.26486251e-02 3.94734923e-01 2.66519215e-01] [9.57351375e-01 3.52086298e-01 7.33480785e-01] [6.47913702e-01 6.05265077e-01 7.33480785e-01] [3.94734923e-01 4.26486251e-02 7.33480785e-01] [1.87529647e-02 2.90684708e-01 5.99852548e-01] [2.71931744e-01 9.81247035e-01 5.99852548e-01] [7.09315292e-01 7.28068256e-01 5.99852548e-01] [3.75981958e-01 3.14580369e-01 9.33185882e-01] [6.85419631e-01 6.14015898e-02 9.33185882e-01] [9.38598410e-01 6.24018042e-01 9.33185882e-01] [3.14580369e-01 3.75981958e-01 6.68141185e-02] [6.14015898e-02 6.85419631e-01 6.68141185e-02] [6.24018042e-01 9.38598410e-01 6.68141185e-02] [4.26486251e-02 6.47913702e-01 2.66519215e-01] [3.52086298e-01 3.94734923e-01 2.66519215e-01] [6.05265077e-01 9.57351375e-01 2.66519215e-01] [9.81247035e-01 7.09315292e-01 4.00147452e-01] [7.28068256e-01 1.87529647e-02 4.00147452e-01] [2.90684708e-01 2.71931744e-01 4.00147452e-01] [7.09315292e-01 9.81247035e-01 5.99852548e-01] [1.87529647e-02 7.28068256e-01 5.99852548e-01] [2.71931744e-01 2.90684708e-01 5.99852548e-01] [6.47913702e-01 4.26486251e-02 7.33480785e-01] [3.94734923e-01 3.52086298e-01 7.33480785e-01] [9.57351375e-01 6.05265077e-01 7.33480785e-01] [4.88597937e-01 8.22170259e-01 3.10146497e-02] [1.77829741e-01 6.66427678e-01 3.10146497e-02] [3.33572322e-01 5.11402063e-01 3.10146497e-02] [8.22170259e-01 4.88597937e-01 9.68985350e-01] [6.66427678e-01 1.77829741e-01 9.68985350e-01] [5.11402063e-01 3.33572322e-01 9.68985350e-01] [1.55264604e-01 1.55503593e-01 3.64347983e-01] [8.44496407e-01 9.99761011e-01 3.64347983e-01] [2.38988723e-04 8.44735396e-01 3.64347983e-01] [4.88836926e-01 8.21931271e-01 3.02318684e-01] [3.33094345e-01 5.11163074e-01 3.02318684e-01] [1.78068729e-01 6.66905655e-01 3.02318684e-01] [8.21931271e-01 4.88836926e-01 6.97681316e-01] [5.11163074e-01 3.33094345e-01 6.97681316e-01] [6.66905655e-01 1.78068729e-01 6.97681316e-01] [1.55503593e-01 1.55264604e-01 6.35652017e-01] [9.99761011e-01 8.44496407e-01 6.35652017e-01] [8.44735396e-01 2.38988723e-04 6.35652017e-01] [5.11402063e-01 1.77829741e-01 9.68985350e-01] [8.22170259e-01 3.33572322e-01 9.68985350e-01] [6.66427678e-01 4.88597937e-01 9.68985350e-01] [1.77829741e-01 5.11402063e-01 3.10146497e-02] [3.33572322e-01 8.22170259e-01 3.10146497e-02] [4.88597937e-01 6.66427678e-01 3.10146497e-02] [1.78068729e-01 5.11163074e-01 3.02318684e-01] [4.88836926e-01 6.66905655e-01 3.02318684e-01] [3.33094345e-01 8.21931271e-01 3.02318684e-01] [8.44496407e-01 8.44735396e-01 3.64347983e-01] [2.38988723e-04 1.55503593e-01 3.64347983e-01] [1.55264604e-01 9.99761011e-01 3.64347983e-01] [8.44735396e-01 8.44496407e-01 6.35652017e-01] [1.55503593e-01 2.38988723e-04 6.35652017e-01] [9.99761011e-01 1.55264604e-01 6.35652017e-01] [5.11163074e-01 1.78068729e-01 6.97681316e-01] [6.66905655e-01 4.88836926e-01 6.97681316e-01] [8.21931271e-01 3.33094345e-01 6.97681316e-01]] cellpar = Cell([[9.345764244851233, 1.1249397556786332e-19, 2.5048995716105612e-33], [-4.672882122425617, 8.093669253821462, 5.0065585002757005e-33], [6.627491826431303e-33, 1.906971855678339e-32, 23.53373049049024]]) forces = [[ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [ 1.47892508e-26 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 1.57218712e-25 -2.62128657e-09 -3.59894282e-09] [ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-1.57218712e-25 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 3.98801055e-25 -2.62128657e-09 -3.59894282e-09] [ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [ 8.43636316e-26 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [-8.43636316e-26 -2.62128657e-09 -3.59894282e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-9.48759159e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [-1.74150582e-24 -5.16281195e-09 6.38102242e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [ 8.44750827e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 1.36234947e-24 -5.16281195e-09 6.38102242e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [ 3.61586140e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [-2.92011760e-25 -5.16281195e-09 6.38102242e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09]] stress = [ 6.04129977e-10 6.04129977e-10 5.24172006e-10 -1.61453484e-41 -5.59353860e-42 1.91878709e-25] energy per atom = -8.091589026848796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0