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_AnGoddard_2015_BC__SM_389039364091_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 16:03:35 -1439.405154 8.0672 BFGS: 1 16:03:35 -1474.378568 6.9081 BFGS: 2 16:03:35 -1475.545265 8.1139 BFGS: 3 16:03:36 -1479.891433 6.8291 BFGS: 4 16:03:37 -1481.607192 7.5497 BFGS: 5 16:03:37 -1488.001768 4.8532 BFGS: 6 16:03:39 -1484.560144 5.2432 BFGS: 7 16:03:41 -1489.479835 3.0687 BFGS: 8 16:03:42 -1482.166405 6.4085 BFGS: 9 16:03:43 -1491.662670 3.9436 BFGS: 10 16:03:44 -1482.312239 4.2669 BFGS: 11 16:03:45 -1489.322186 2.9130 BFGS: 12 16:03:47 -1477.188816 7.3397 BFGS: 13 16:03:49 -1492.257860 2.5374 BFGS: 14 16:03:50 -1486.686760 4.5558 BFGS: 15 16:03:52 -1491.344438 2.7023 BFGS: 16 16:03:53 -1480.649726 8.1592 BFGS: 17 16:03:55 -1490.804188 6.3693 BFGS: 18 16:03:57 -1486.282737 5.0018 BFGS: 19 16:03:58 -1490.396994 2.5761 BFGS: 20 16:04:00 -1486.666606 6.0673 BFGS: 21 16:04:02 -1492.808168 2.5123 BFGS: 22 16:04:04 -1492.596921 4.3310 BFGS: 23 16:04:06 -1493.209505 0.7018 BFGS: 24 16:04:08 -1493.257432 0.3647 BFGS: 25 16:04:10 -1493.345500 0.7003 BFGS: 26 16:04:13 -1493.492665 1.2208 BFGS: 27 16:04:14 -1493.654980 1.3956 BFGS: 28 16:04:16 -1493.778986 0.6535 BFGS: 29 16:04:18 -1493.829633 0.2077 BFGS: 30 16:04:19 -1493.842985 0.1579 BFGS: 31 16:04:21 -1493.852232 0.1663 BFGS: 32 16:04:23 -1493.858620 0.1556 BFGS: 33 16:04:25 -1493.863490 0.1520 BFGS: 34 16:04:26 -1493.868515 0.1888 BFGS: 35 16:04:28 -1493.875651 0.2032 BFGS: 36 16:04:29 -1493.886725 0.2157 BFGS: 37 16:04:32 -1493.897985 0.2005 BFGS: 38 16:04:34 -1493.909983 0.1701 BFGS: 39 16:04:36 -1493.922865 0.1539 BFGS: 40 16:04:38 -1493.936396 0.2039 BFGS: 41 16:04:41 -1493.950326 0.2277 BFGS: 42 16:04:42 -1493.964362 0.2345 BFGS: 43 16:04:44 -1493.978443 0.2327 BFGS: 44 16:04:47 -1493.992491 0.2259 BFGS: 45 16:04:49 -1494.006466 0.2168 BFGS: 46 16:04:49 -1494.020315 0.2065 BFGS: 47 16:04:51 -1494.033993 0.1957 BFGS: 48 16:04:52 -1494.047454 0.1848 BFGS: 49 16:04:53 -1494.060653 0.1740 BFGS: 50 16:04:54 -1494.073548 0.1632 BFGS: 51 16:04:54 -1494.086098 0.1527 BFGS: 52 16:04:56 -1494.098264 0.1423 BFGS: 53 16:04:58 -1494.110011 0.1356 BFGS: 54 16:05:00 -1494.121304 0.1294 BFGS: 55 16:05:02 -1494.132110 0.1229 BFGS: 56 16:05:04 -1494.142399 0.1160 BFGS: 57 16:05:06 -1494.152142 0.1088 BFGS: 58 16:05:08 -1494.161311 0.1014 BFGS: 59 16:05:09 -1494.169881 0.0948 BFGS: 60 16:05:11 -1494.177825 0.0941 BFGS: 61 16:05:12 -1494.185121 0.0934 BFGS: 62 16:05:13 -1494.191744 0.0928 BFGS: 63 16:05:16 -1494.197673 0.0922 BFGS: 64 16:05:18 -1494.202887 0.0916 BFGS: 65 16:05:20 -1494.207364 0.0911 BFGS: 66 16:05:21 -1494.211086 0.0905 BFGS: 67 16:05:24 -1494.214034 0.0900 BFGS: 68 16:05:25 -1494.216193 0.0893 BFGS: 69 16:05:25 -1494.217558 0.0885 BFGS: 70 16:05:27 -1494.218132 0.0872 BFGS: 71 16:05:28 -1494.218479 0.0861 BFGS: 72 16:05:29 -1494.219560 0.0834 BFGS: 73 16:05:30 -1494.220664 0.0819 BFGS: 74 16:05:31 -1494.221966 0.0831 BFGS: 75 16:05:33 -1494.223214 0.0875 BFGS: 76 16:05:34 -1494.225019 0.0951 BFGS: 77 16:05:35 -1494.228722 0.1075 BFGS: 78 16:05:37 -1494.232042 0.1135 BFGS: 79 16:05:38 -1494.235410 0.1170 BFGS: 80 16:05:39 -1494.238868 0.1193 BFGS: 81 16:05:40 -1494.242408 0.1210 BFGS: 82 16:05:41 -1494.246021 0.1275 BFGS: 83 16:05:42 -1494.249695 0.1350 BFGS: 84 16:05:43 -1494.253423 0.1416 BFGS: 85 16:05:45 -1494.257199 0.1473 BFGS: 86 16:05:47 -1494.261016 0.1526 BFGS: 87 16:05:50 -1494.264869 0.1573 BFGS: 88 16:05:51 -1494.268756 0.1617 BFGS: 89 16:05:52 -1494.272673 0.1658 BFGS: 90 16:05:54 -1494.276616 0.1696 BFGS: 91 16:05:55 -1494.280584 0.1732 BFGS: 92 16:05:56 -1494.284573 0.1766 BFGS: 93 16:05:58 -1494.288583 0.1798 BFGS: 94 16:06:00 -1494.292612 0.1829 BFGS: 95 16:06:02 -1494.296658 0.1859 BFGS: 96 16:06:04 -1494.300720 0.1887 BFGS: 97 16:06:05 -1494.304796 0.1914 BFGS: 98 16:06:07 -1494.308886 0.1940 BFGS: 99 16:06:09 -1494.312988 0.1965 BFGS: 100 16:06:12 -1494.317103 0.1990 BFGS: 101 16:06:14 -1494.321228 0.2013 BFGS: 102 16:06:15 -1494.325364 0.2036 BFGS: 103 16:06:17 -1494.329509 0.2059 BFGS: 104 16:06:19 -1494.333663 0.2080 BFGS: 105 16:06:22 -1494.337826 0.2101 BFGS: 106 16:06:23 -1494.341997 0.2122 BFGS: 107 16:06:25 -1494.346175 0.2142 BFGS: 108 16:06:26 -1494.350361 0.2162 BFGS: 109 16:06:29 -1494.354553 0.2181 BFGS: 110 16:06:30 -1494.358752 0.2200 BFGS: 111 16:06:32 -1494.362956 0.2218 BFGS: 112 16:06:34 -1494.367167 0.2236 BFGS: 113 16:06:35 -1494.371382 0.2253 BFGS: 114 16:06:36 -1494.375603 0.2271 BFGS: 115 16:06:37 -1494.379829 0.2288 BFGS: 116 16:06:38 -1494.384059 0.2304 BFGS: 117 16:06:39 -1494.388293 0.2320 BFGS: 118 16:06:40 -1494.392532 0.2336 BFGS: 119 16:06:42 -1494.396774 0.2352 BFGS: 120 16:06:43 -1494.401021 0.2368 BFGS: 121 16:06:44 -1494.405271 0.2383 BFGS: 122 16:06:46 -1494.409524 0.2398 BFGS: 123 16:06:47 -1494.413780 0.2412 BFGS: 124 16:06:49 -1494.418039 0.2427 BFGS: 125 16:06:51 -1494.422302 0.2441 BFGS: 126 16:06:53 -1494.426567 0.2455 BFGS: 127 16:06:54 -1494.430834 0.2469 BFGS: 128 16:06:55 -1494.435104 0.2482 BFGS: 129 16:06:57 -1494.439377 0.2496 BFGS: 130 16:06:58 -1494.443651 0.2509 BFGS: 131 16:07:00 -1494.447928 0.2522 BFGS: 132 16:07:01 -1494.452206 0.2535 BFGS: 133 16:07:03 -1494.456486 0.2547 BFGS: 134 16:07:06 -1494.460768 0.2559 BFGS: 135 16:07:07 -1494.465052 0.2572 BFGS: 136 16:07:08 -1494.469337 0.2584 BFGS: 137 16:07:09 -1494.473623 0.2595 BFGS: 138 16:07:10 -1494.477911 0.2607 BFGS: 139 16:07:12 -1494.482200 0.2618 BFGS: 140 16:07:13 -1494.486489 0.2630 BFGS: 141 16:07:14 -1494.490780 0.2641 BFGS: 142 16:07:15 -1494.495072 0.2652 BFGS: 143 16:07:18 -1494.499364 0.2662 BFGS: 144 16:07:19 -1494.503657 0.2673 BFGS: 145 16:07:20 -1494.507950 0.2683 BFGS: 146 16:07:21 -1494.512244 0.2694 BFGS: 147 16:07:22 -1494.516539 0.2704 BFGS: 148 16:07:23 -1494.520833 0.2714 BFGS: 149 16:07:24 -1494.525128 0.2724 BFGS: 150 16:07:25 -1494.529422 0.2733 BFGS: 151 16:07:26 -1494.533717 0.2743 BFGS: 152 16:07:27 -1494.538011 0.2752 BFGS: 153 16:07:29 -1494.542305 0.2761 BFGS: 154 16:07:30 -1494.546599 0.2770 BFGS: 155 16:07:31 -1494.550892 0.2779 BFGS: 156 16:07:32 -1494.555185 0.2788 BFGS: 157 16:07:33 -1494.559477 0.2796 BFGS: 158 16:07:35 -1494.563769 0.2805 BFGS: 159 16:07:36 -1494.568059 0.2813 BFGS: 160 16:07:37 -1494.572349 0.2821 BFGS: 161 16:07:39 -1494.576638 0.2829 BFGS: 162 16:07:40 -1494.580925 0.2837 BFGS: 163 16:07:42 -1494.585211 0.2845 BFGS: 164 16:07:43 -1494.589496 0.2852 BFGS: 165 16:07:44 -1494.593780 0.2860 BFGS: 166 16:07:45 -1494.598062 0.2867 BFGS: 167 16:07:46 -1494.602342 0.2874 BFGS: 168 16:07:48 -1494.606621 0.2881 BFGS: 169 16:07:50 -1494.610898 0.2888 BFGS: 170 16:07:50 -1494.615173 0.2895 BFGS: 171 16:07:51 -1494.619446 0.2902 BFGS: 172 16:07:52 -1494.623717 0.2908 BFGS: 173 16:07:53 -1494.627986 0.2915 BFGS: 174 16:07:55 -1494.632252 0.2921 BFGS: 175 16:07:56 -1494.636516 0.2927 BFGS: 176 16:07:57 -1494.640778 0.2933 BFGS: 177 16:07:59 -1494.645037 0.2939 BFGS: 178 16:08:00 -1494.649293 0.2945 BFGS: 179 16:08:01 -1494.653546 0.2950 BFGS: 180 16:08:02 -1494.657797 0.2956 BFGS: 181 16:08:03 -1494.662044 0.2961 BFGS: 182 16:08:04 -1494.666289 0.2967 BFGS: 183 16:08:06 -1494.670530 0.2972 BFGS: 184 16:08:07 -1494.674768 0.2977 BFGS: 185 16:08:08 -1494.679002 0.2982 BFGS: 186 16:08:09 -1494.683233 0.2986 BFGS: 187 16:08:11 -1494.687460 0.2991 BFGS: 188 16:08:12 -1494.691684 0.2995 BFGS: 189 16:08:13 -1494.695904 0.3000 BFGS: 190 16:08:14 -1494.700119 0.3004 BFGS: 191 16:08:16 -1494.704331 0.3008 BFGS: 192 16:08:17 -1494.708539 0.3012 BFGS: 193 16:08:18 -1494.712742 0.3016 BFGS: 194 16:08:19 -1494.716941 0.3020 BFGS: 195 16:08:20 -1494.721136 0.3024 BFGS: 196 16:08:22 -1494.725325 0.3027 BFGS: 197 16:08:23 -1494.729511 0.3030 BFGS: 198 16:08:24 -1494.733691 0.3034 BFGS: 199 16:08:25 -1494.737866 0.3037 BFGS: 200 16:08:26 -1494.742037 0.3040 BFGS: 201 16:08:27 -1494.746202 0.3043 BFGS: 202 16:08:29 -1494.750362 0.3046 BFGS: 203 16:08:31 -1494.754517 0.3048 BFGS: 204 16:08:32 -1494.758666 0.3051 BFGS: 205 16:08:33 -1494.762810 0.3053 BFGS: 206 16:08:34 -1494.766948 0.3056 BFGS: 207 16:08:36 -1494.771080 0.3058 BFGS: 208 16:08:37 -1494.775206 0.3060 BFGS: 209 16:08:39 -1494.779326 0.3062 BFGS: 210 16:08:40 -1494.783440 0.3064 BFGS: 211 16:08:42 -1494.787548 0.3066 BFGS: 212 16:08:43 -1494.791649 0.3067 BFGS: 213 16:08:44 -1494.795744 0.3069 BFGS: 214 16:08:46 -1494.799833 0.3070 BFGS: 215 16:08:47 -1494.803914 0.3071 BFGS: 216 16:08:48 -1494.807989 0.3072 BFGS: 217 16:08:49 -1494.812056 0.3073 BFGS: 218 16:08:51 -1494.816117 0.3074 BFGS: 219 16:08:52 -1494.820170 0.3075 BFGS: 220 16:08:53 -1494.824216 0.3076 BFGS: 221 16:08:54 -1494.828255 0.3076 BFGS: 222 16:08:56 -1494.832286 0.3077 BFGS: 223 16:08:57 -1494.836309 0.3077 BFGS: 224 16:08:58 -1494.840325 0.3077 BFGS: 225 16:08:59 -1494.844333 0.3077 BFGS: 226 16:09:00 -1494.848332 0.3077 BFGS: 227 16:09:02 -1494.852323 0.3077 BFGS: 228 16:09:03 -1494.856306 0.3077 BFGS: 229 16:09:04 -1494.860281 0.3076 BFGS: 230 16:09:05 -1494.864247 0.3076 BFGS: 231 16:09:06 -1494.868204 0.3075 BFGS: 232 16:09:06 -1494.872153 0.3074 BFGS: 233 16:09:07 -1494.876093 0.3073 BFGS: 234 16:09:08 -1494.880023 0.3072 BFGS: 235 16:09:10 -1494.883944 0.3071 BFGS: 236 16:09:11 -1494.887856 0.3070 BFGS: 237 16:09:11 -1494.891759 0.3068 BFGS: 238 16:09:13 -1494.895652 0.3067 BFGS: 239 16:09:14 -1494.899535 0.3065 BFGS: 240 16:09:15 -1494.903408 0.3063 BFGS: 241 16:09:16 -1494.907272 0.3061 BFGS: 242 16:09:18 -1494.911125 0.3059 BFGS: 243 16:09:19 -1494.914968 0.3057 BFGS: 244 16:09:20 -1494.918801 0.3055 BFGS: 245 16:09:21 -1494.922623 0.3053 BFGS: 246 16:09:22 -1494.926434 0.3050 BFGS: 247 16:09:23 -1494.930235 0.3047 BFGS: 248 16:09:23 -1494.934025 0.3045 BFGS: 249 16:09:24 -1494.937804 0.3042 BFGS: 250 16:09:25 -1494.941571 0.3039 BFGS: 251 16:09:27 -1494.945327 0.3035 BFGS: 252 16:09:28 -1494.949072 0.3032 BFGS: 253 16:09:29 -1494.952805 0.3029 BFGS: 254 16:09:30 -1494.956526 0.3025 BFGS: 255 16:09:31 -1494.960236 0.3021 BFGS: 256 16:09:32 -1494.963933 0.3017 BFGS: 257 16:09:33 -1494.967618 0.3013 BFGS: 258 16:09:34 -1494.971291 0.3009 BFGS: 259 16:09:35 -1494.974952 0.3005 BFGS: 260 16:09:36 -1494.978599 0.3001 BFGS: 261 16:09:37 -1494.982235 0.2996 BFGS: 262 16:09:38 -1494.985857 0.2992 BFGS: 263 16:09:39 -1494.989466 0.2987 BFGS: 264 16:09:40 -1494.993062 0.2982 BFGS: 265 16:09:41 -1494.996644 0.2977 BFGS: 266 16:09:42 -1495.000213 0.2972 BFGS: 267 16:09:44 -1495.003769 0.2966 BFGS: 268 16:09:45 -1495.007310 0.2961 BFGS: 269 16:09:46 -1495.010838 0.2955 BFGS: 270 16:09:47 -1495.014352 0.2949 BFGS: 271 16:09:48 -1495.017851 0.2944 BFGS: 272 16:09:49 -1495.021336 0.2938 BFGS: 273 16:09:50 -1495.024806 0.2931 BFGS: 274 16:09:50 -1495.028262 0.2925 BFGS: 275 16:09:51 -1495.031703 0.2919 BFGS: 276 16:09:52 -1495.035128 0.2912 BFGS: 277 16:09:53 -1495.038539 0.2905 BFGS: 278 16:09:54 -1495.041934 0.2898 BFGS: 279 16:09:55 -1495.045314 0.2891 BFGS: 280 16:09:56 -1495.048678 0.2884 BFGS: 281 16:09:57 -1495.052026 0.2877 BFGS: 282 16:09:58 -1495.055359 0.2869 BFGS: 283 16:09:59 -1495.058675 0.2862 BFGS: 284 16:10:00 -1495.061975 0.2854 BFGS: 285 16:10:01 -1495.065258 0.2846 BFGS: 286 16:10:02 -1495.068525 0.2838 BFGS: 287 16:10:02 -1495.071775 0.2830 BFGS: 288 16:10:03 -1495.075008 0.2821 BFGS: 289 16:10:04 -1495.078224 0.2813 BFGS: 290 16:10:05 -1495.081423 0.2804 BFGS: 291 16:10:06 -1495.084604 0.2795 BFGS: 292 16:10:06 -1495.087767 0.2786 BFGS: 293 16:10:07 -1495.090913 0.2777 BFGS: 294 16:10:08 -1495.094041 0.2767 BFGS: 295 16:10:09 -1495.097150 0.2758 BFGS: 296 16:10:09 -1495.100242 0.2748 BFGS: 297 16:10:10 -1495.103314 0.2738 BFGS: 298 16:10:11 -1495.106369 0.2728 BFGS: 299 16:10:11 -1495.109404 0.2718 BFGS: 300 16:10:12 -1495.112420 0.2708 BFGS: 301 16:10:13 -1495.115417 0.2697 BFGS: 302 16:10:14 -1495.118395 0.2687 BFGS: 303 16:10:15 -1495.121353 0.2676 BFGS: 304 16:10:16 -1495.124292 0.2665 BFGS: 305 16:10:17 -1495.127210 0.2653 BFGS: 306 16:10:18 -1495.130109 0.2642 BFGS: 307 16:10:19 -1495.132987 0.2631 BFGS: 308 16:10:20 -1495.135845 0.2619 BFGS: 309 16:10:20 -1495.138682 0.2607 BFGS: 310 16:10:22 -1495.141498 0.2595 BFGS: 311 16:10:22 -1495.144293 0.2583 BFGS: 312 16:10:23 -1495.147067 0.2570 BFGS: 313 16:10:24 -1495.149820 0.2558 BFGS: 314 16:10:25 -1495.152551 0.2545 BFGS: 315 16:10:26 -1495.155260 0.2532 BFGS: 316 16:10:27 -1495.157947 0.2519 BFGS: 317 16:10:27 -1495.160612 0.2505 BFGS: 318 16:10:29 -1495.163255 0.2492 BFGS: 319 16:10:30 -1495.165875 0.2478 BFGS: 320 16:10:30 -1495.168473 0.2464 BFGS: 321 16:10:31 -1495.171047 0.2450 BFGS: 322 16:10:32 -1495.173599 0.2435 BFGS: 323 16:10:33 -1495.176127 0.2421 BFGS: 324 16:10:34 -1495.178631 0.2406 BFGS: 325 16:10:35 -1495.181112 0.2391 BFGS: 326 16:10:35 -1495.183569 0.2376 BFGS: 327 16:10:36 -1495.186001 0.2361 BFGS: 328 16:10:37 -1495.188410 0.2345 BFGS: 329 16:10:37 -1495.190793 0.2329 BFGS: 330 16:10:38 -1495.193152 0.2313 BFGS: 331 16:10:39 -1495.195486 0.2297 BFGS: 332 16:10:40 -1495.197795 0.2281 BFGS: 333 16:10:41 -1495.200079 0.2264 BFGS: 334 16:10:41 -1495.202337 0.2247 BFGS: 335 16:10:42 -1495.204569 0.2230 BFGS: 336 16:10:43 -1495.206775 0.2213 BFGS: 337 16:10:43 -1495.208954 0.2196 BFGS: 338 16:10:43 -1495.211108 0.2178 BFGS: 339 16:10:44 -1495.213234 0.2160 BFGS: 340 16:10:44 -1495.215334 0.2142 BFGS: 341 16:10:45 -1495.217406 0.2123 BFGS: 342 16:10:46 -1495.219452 0.2105 BFGS: 343 16:10:46 -1495.221469 0.2086 BFGS: 344 16:10:47 -1495.223459 0.2067 BFGS: 345 16:10:48 -1495.225421 0.2047 BFGS: 346 16:10:49 -1495.227354 0.2028 BFGS: 347 16:10:50 -1495.229260 0.2008 BFGS: 348 16:10:51 -1495.231136 0.1988 BFGS: 349 16:10:52 -1495.232983 0.1967 BFGS: 350 16:10:52 -1495.234802 0.1947 BFGS: 351 16:10:53 -1495.236591 0.1926 BFGS: 352 16:10:54 -1495.238350 0.1905 BFGS: 353 16:10:54 -1495.240080 0.1883 BFGS: 354 16:10:55 -1495.241779 0.1862 BFGS: 355 16:10:56 -1495.243448 0.1840 BFGS: 356 16:10:56 -1495.245087 0.1817 BFGS: 357 16:10:57 -1495.246694 0.1795 BFGS: 358 16:10:58 -1495.248271 0.1772 BFGS: 359 16:10:59 -1495.249816 0.1749 BFGS: 360 16:10:59 -1495.251330 0.1726 BFGS: 361 16:11:00 -1495.252812 0.1702 BFGS: 362 16:11:01 -1495.254262 0.1678 BFGS: 363 16:11:01 -1495.255680 0.1654 BFGS: 364 16:11:02 -1495.257065 0.1629 BFGS: 365 16:11:03 -1495.258417 0.1604 BFGS: 366 16:11:04 -1495.259737 0.1579 BFGS: 367 16:11:04 -1495.261023 0.1554 BFGS: 368 16:11:05 -1495.262276 0.1528 BFGS: 369 16:11:06 -1495.263495 0.1501 BFGS: 370 16:11:07 -1495.264680 0.1475 BFGS: 371 16:11:07 -1495.265830 0.1448 BFGS: 372 16:11:08 -1495.266947 0.1421 BFGS: 373 16:11:08 -1495.268028 0.1393 BFGS: 374 16:11:09 -1495.269074 0.1365 BFGS: 375 16:11:09 -1495.270086 0.1337 BFGS: 376 16:11:10 -1495.271061 0.1308 BFGS: 377 16:11:10 -1495.272001 0.1279 BFGS: 378 16:11:11 -1495.272905 0.1249 BFGS: 379 16:11:12 -1495.273773 0.1219 BFGS: 380 16:11:12 -1495.274605 0.1189 BFGS: 381 16:11:13 -1495.275399 0.1158 BFGS: 382 16:11:14 -1495.276157 0.1127 BFGS: 383 16:11:14 -1495.276878 0.1095 BFGS: 384 16:11:15 -1495.277562 0.1063 BFGS: 385 16:11:16 -1495.278208 0.1030 BFGS: 386 16:11:16 -1495.278816 0.0996 BFGS: 387 16:11:17 -1495.279387 0.0963 BFGS: 388 16:11:18 -1495.279920 0.0928 BFGS: 389 16:11:18 -1495.280416 0.0893 BFGS: 390 16:11:19 -1495.280873 0.0857 BFGS: 391 16:11:20 -1495.281292 0.0821 BFGS: 392 16:11:20 -1495.281674 0.0783 BFGS: 393 16:11:21 -1495.282019 0.0745 BFGS: 394 16:11:22 -1495.282327 0.0706 BFGS: 395 16:11:22 -1495.282600 0.0666 BFGS: 396 16:11:23 -1495.282838 0.0625 BFGS: 397 16:11:24 -1495.283043 0.0582 BFGS: 398 16:11:25 -1495.283220 0.0537 BFGS: 399 16:11:25 -1495.283375 0.0490 BFGS: 400 16:11:26 -1495.283517 0.0440 BFGS: 401 16:11:27 -1495.283668 0.0387 BFGS: 402 16:11:27 -1495.283861 0.0333 BFGS: 403 16:11:27 -1495.284135 0.0294 BFGS: 404 16:11:28 -1495.284469 0.0290 BFGS: 405 16:11:28 -1495.285421 0.0360 BFGS: 406 16:11:29 -1495.288681 0.0566 BFGS: 407 16:11:29 -1495.295369 0.0545 BFGS: 408 16:11:29 -1495.297556 0.1189 BFGS: 409 16:11:30 -1495.300020 0.1188 BFGS: 410 16:11:30 -1495.301541 0.0471 BFGS: 411 16:11:31 -1495.302341 0.0565 BFGS: 412 16:11:31 -1495.302618 0.0416 BFGS: 413 16:11:31 -1495.302969 0.0321 BFGS: 414 16:11:32 -1495.303404 0.0340 BFGS: 415 16:11:32 -1495.303689 0.0244 BFGS: 416 16:11:33 -1495.303863 0.0152 BFGS: 417 16:11:34 -1495.303988 0.0122 BFGS: 418 16:11:34 -1495.304078 0.0135 BFGS: 419 16:11:35 -1495.304124 0.0097 BFGS: 420 16:11:35 -1495.304145 0.0053 BFGS: 421 16:11:36 -1495.304159 0.0063 BFGS: 422 16:11:37 -1495.304174 0.0078 BFGS: 423 16:11:37 -1495.304195 0.0110 BFGS: 424 16:11:38 -1495.304230 0.0171 BFGS: 425 16:11:38 -1495.304280 0.0202 BFGS: 426 16:11:39 -1495.304329 0.0157 BFGS: 427 16:11:40 -1495.304353 0.0065 BFGS: 428 16:11:40 -1495.304359 0.0012 BFGS: 429 16:11:41 -1495.304359 0.0004 BFGS: 430 16:11:41 -1495.304359 0.0001 BFGS: 431 16:11:42 -1495.304359 0.0001 BFGS: 432 16:11:42 -1495.304359 0.0000 BFGS: 433 16:11:43 -1495.304359 0.0000 BFGS: 434 16:11:43 -1495.304359 0.0000 BFGS: 435 16:11:43 -1495.304359 0.0000 BFGS: 436 16:11:44 -1495.304359 0.0000 BFGS: 437 16:11:44 -1495.304359 0.0000 Minimization converged after 437 steps. Maximum force component: 3.1581541810193044e-09 eV/Angstrom Maximum stress component: 4.956306134982517e-11 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 = [[1.10651126e-01 8.89348874e-01 1.43682919e-01] [1.10651126e-01 2.21302253e-01 1.43682919e-01] [7.78697747e-01 8.89348874e-01 1.43682919e-01] [8.89348874e-01 1.10651126e-01 8.56317081e-01] [2.21302253e-01 1.10651126e-01 8.56317081e-01] [8.89348874e-01 7.78697747e-01 8.56317081e-01] [7.77317793e-01 2.22682207e-01 4.77016252e-01] [7.77317793e-01 5.54635586e-01 4.77016252e-01] [4.45364414e-01 2.22682207e-01 4.77016252e-01] [5.56015540e-01 4.43984460e-01 1.89650415e-01] [8.87968920e-01 4.43984460e-01 1.89650415e-01] [5.56015540e-01 1.12031080e-01 1.89650415e-01] [4.43984460e-01 5.56015540e-01 8.10349585e-01] [4.43984460e-01 8.87968920e-01 8.10349585e-01] [1.12031080e-01 5.56015540e-01 8.10349585e-01] [2.22682207e-01 7.77317793e-01 5.22983748e-01] [5.54635586e-01 7.77317793e-01 5.22983748e-01] [2.22682207e-01 4.45364414e-01 5.22983748e-01] [1.45806738e-01 8.54193262e-01 8.88188044e-02] [1.45806738e-01 2.91613477e-01 8.88188044e-02] [7.08386523e-01 8.54193262e-01 8.88188044e-02] [8.54193262e-01 1.45806738e-01 9.11181196e-01] [2.91613477e-01 1.45806738e-01 9.11181196e-01] [8.54193262e-01 7.08386523e-01 9.11181196e-01] [8.12473405e-01 1.87526595e-01 4.22152138e-01] [8.12473405e-01 6.24946810e-01 4.22152138e-01] [3.75053190e-01 1.87526595e-01 4.22152138e-01] [5.20859928e-01 4.79140072e-01 2.44514529e-01] [9.58280144e-01 4.79140072e-01 2.44514529e-01] [5.20859928e-01 4.17198565e-02 2.44514529e-01] [4.79140072e-01 5.20859928e-01 7.55485471e-01] [4.79140072e-01 9.58280144e-01 7.55485471e-01] [4.17198565e-02 5.20859928e-01 7.55485471e-01] [1.87526595e-01 8.12473405e-01 5.77847862e-01] [6.24946810e-01 8.12473405e-01 5.77847862e-01] [1.87526595e-01 3.75053190e-01 5.77847862e-01] [6.91551299e-01 1.17956735e-01 1.55141039e-01] [8.82043265e-01 5.73594563e-01 1.55141039e-01] [4.26405437e-01 3.08448701e-01 1.55141039e-01] [1.17956735e-01 6.91551299e-01 8.44858961e-01] [5.73594563e-01 8.82043265e-01 8.44858961e-01] [3.08448701e-01 4.26405437e-01 8.44858961e-01] [3.58217965e-01 4.51290069e-01 4.88474373e-01] [5.48709931e-01 9.06927897e-01 4.88474373e-01] [9.30721034e-02 6.41782035e-01 4.88474373e-01] [7.84623402e-01 2.48846321e-02 1.78192294e-01] [2.40261230e-01 2.15376598e-01 1.78192294e-01] [9.75115368e-01 7.59738770e-01 1.78192294e-01] [2.48846321e-02 7.84623402e-01 8.21807706e-01] [2.15376598e-01 2.40261230e-01 8.21807706e-01] [7.59738770e-01 9.75115368e-01 8.21807706e-01] [4.51290069e-01 3.58217965e-01 5.11525627e-01] [9.06927897e-01 5.48709931e-01 5.11525627e-01] [6.41782035e-01 9.30721034e-02 5.11525627e-01] [3.08448701e-01 8.82043265e-01 8.44858961e-01] [1.17956735e-01 4.26405437e-01 8.44858961e-01] [5.73594563e-01 6.91551299e-01 8.44858961e-01] [8.82043265e-01 3.08448701e-01 1.55141039e-01] [4.26405437e-01 1.17956735e-01 1.55141039e-01] [6.91551299e-01 5.73594563e-01 1.55141039e-01] [9.75115368e-01 2.15376598e-01 1.78192294e-01] [7.84623402e-01 7.59738770e-01 1.78192294e-01] [2.40261230e-01 2.48846321e-02 1.78192294e-01] [5.48709931e-01 6.41782035e-01 4.88474373e-01] [9.30721034e-02 4.51290069e-01 4.88474373e-01] [3.58217965e-01 9.06927897e-01 4.88474373e-01] [6.41782035e-01 5.48709931e-01 5.11525627e-01] [4.51290069e-01 9.30721034e-02 5.11525627e-01] [9.06927897e-01 3.58217965e-01 5.11525627e-01] [2.15376598e-01 9.75115368e-01 8.21807706e-01] [7.59738770e-01 7.84623402e-01 8.21807706e-01] [2.48846321e-02 2.40261230e-01 8.21807706e-01] [6.04734311e-01 5.65406955e-02 9.96131242e-02] [9.43459305e-01 5.48193615e-01 9.96131242e-02] [4.51806385e-01 3.95265689e-01 9.96131242e-02] [5.65406955e-02 6.04734311e-01 9.00386876e-01] [5.48193615e-01 9.43459305e-01 9.00386876e-01] [3.95265689e-01 4.51806385e-01 9.00386876e-01] [2.71400978e-01 3.89874029e-01 4.32946458e-01] [6.10125971e-01 8.81526949e-01 4.32946458e-01] [1.18473051e-01 7.28599022e-01 4.32946458e-01] [7.23207362e-01 9.38067644e-01 2.33720209e-01] [2.14860282e-01 2.76792638e-01 2.33720209e-01] [6.19323557e-02 7.85139718e-01 2.33720209e-01] [9.38067644e-01 7.23207362e-01 7.66279791e-01] [2.76792638e-01 2.14860282e-01 7.66279791e-01] [7.85139718e-01 6.19323557e-02 7.66279791e-01] [3.89874029e-01 2.71400978e-01 5.67053542e-01] [8.81526949e-01 6.10125971e-01 5.67053542e-01] [7.28599022e-01 1.18473051e-01 5.67053542e-01] [3.95265689e-01 9.43459305e-01 9.00386876e-01] [5.65406955e-02 4.51806385e-01 9.00386876e-01] [5.48193615e-01 6.04734311e-01 9.00386876e-01] [9.43459305e-01 3.95265689e-01 9.96131242e-02] [4.51806385e-01 5.65406955e-02 9.96131242e-02] [6.04734311e-01 5.48193615e-01 9.96131242e-02] [6.19323557e-02 2.76792638e-01 2.33720209e-01] [7.23207362e-01 7.85139718e-01 2.33720209e-01] [2.14860282e-01 9.38067644e-01 2.33720209e-01] [6.10125971e-01 7.28599022e-01 4.32946458e-01] [1.18473051e-01 3.89874029e-01 4.32946458e-01] [2.71400978e-01 8.81526949e-01 4.32946458e-01] [7.28599022e-01 6.10125971e-01 5.67053542e-01] [3.89874029e-01 1.18473051e-01 5.67053542e-01] [8.81526949e-01 2.71400978e-01 5.67053542e-01] [2.76792638e-01 6.19323557e-02 7.66279791e-01] [7.85139718e-01 7.23207362e-01 7.66279791e-01] [9.38067644e-01 2.14860282e-01 7.66279791e-01] [6.23764718e-01 6.85212152e-01 6.62897268e-02] [3.14787848e-01 9.38552567e-01 6.62897268e-02] [6.14474335e-02 3.76235282e-01 6.62897268e-02] [6.85212152e-01 6.23764718e-01 9.33710273e-01] [9.38552567e-01 3.14787848e-01 9.33710273e-01] [3.76235282e-01 6.14474335e-02 9.33710273e-01] [2.90431385e-01 1.85454852e-02 3.99623060e-01] [9.81454515e-01 2.71885900e-01 3.99623060e-01] [7.28114100e-01 7.09568615e-01 3.99623060e-01] [3.51878819e-01 9.57098052e-01 2.67043607e-01] [6.05219233e-01 6.48121181e-01 2.67043607e-01] [4.29019483e-02 3.94780767e-01 2.67043607e-01] [9.57098052e-01 3.51878819e-01 7.32956393e-01] [6.48121181e-01 6.05219233e-01 7.32956393e-01] [3.94780767e-01 4.29019483e-02 7.32956393e-01] [1.85454852e-02 2.90431385e-01 6.00376940e-01] [2.71885900e-01 9.81454515e-01 6.00376940e-01] [7.09568615e-01 7.28114100e-01 6.00376940e-01] [3.76235282e-01 3.14787848e-01 9.33710273e-01] [6.85212152e-01 6.14474335e-02 9.33710273e-01] [9.38552567e-01 6.23764718e-01 9.33710273e-01] [3.14787848e-01 3.76235282e-01 6.62897268e-02] [6.14474335e-02 6.85212152e-01 6.62897268e-02] [6.23764718e-01 9.38552567e-01 6.62897268e-02] [4.29019483e-02 6.48121181e-01 2.67043607e-01] [3.51878819e-01 3.94780767e-01 2.67043607e-01] [6.05219233e-01 9.57098052e-01 2.67043607e-01] [9.81454515e-01 7.09568615e-01 3.99623060e-01] [7.28114100e-01 1.85454852e-02 3.99623060e-01] [2.90431385e-01 2.71885900e-01 3.99623060e-01] [7.09568615e-01 9.81454515e-01 6.00376940e-01] [1.85454852e-02 7.28114100e-01 6.00376940e-01] [2.71885900e-01 2.90431385e-01 6.00376940e-01] [6.48121181e-01 4.29019483e-02 7.32956393e-01] [3.94780767e-01 3.51878819e-01 7.32956393e-01] [9.57098052e-01 6.05219233e-01 7.32956393e-01] [4.88858062e-01 8.22350109e-01 3.06052839e-02] [1.77649891e-01 6.66507952e-01 3.06052839e-02] [3.33492048e-01 5.11141938e-01 3.06052839e-02] [8.22350109e-01 4.88858062e-01 9.69394716e-01] [6.66507952e-01 1.77649891e-01 9.69394716e-01] [5.11141938e-01 3.33492048e-01 9.69394716e-01] [1.55524728e-01 1.55683443e-01 3.63938617e-01] [8.44316557e-01 9.99841286e-01 3.63938617e-01] [1.58714202e-04 8.44475272e-01 3.63938617e-01] [4.89016776e-01 8.22191395e-01 3.02728049e-01] [3.33174619e-01 5.10983224e-01 3.02728049e-01] [1.77808605e-01 6.66825381e-01 3.02728049e-01] [8.22191395e-01 4.89016776e-01 6.97271951e-01] [5.10983224e-01 3.33174619e-01 6.97271951e-01] [6.66825381e-01 1.77808605e-01 6.97271951e-01] [1.55683443e-01 1.55524728e-01 6.36061383e-01] [9.99841286e-01 8.44316557e-01 6.36061383e-01] [8.44475272e-01 1.58714202e-04 6.36061383e-01] [5.11141938e-01 1.77649891e-01 9.69394716e-01] [8.22350109e-01 3.33492048e-01 9.69394716e-01] [6.66507952e-01 4.88858062e-01 9.69394716e-01] [1.77649891e-01 5.11141938e-01 3.06052839e-02] [3.33492048e-01 8.22350109e-01 3.06052839e-02] [4.88858062e-01 6.66507952e-01 3.06052839e-02] [1.77808605e-01 5.10983224e-01 3.02728049e-01] [4.89016776e-01 6.66825381e-01 3.02728049e-01] [3.33174619e-01 8.22191395e-01 3.02728049e-01] [8.44316557e-01 8.44475272e-01 3.63938617e-01] [1.58714202e-04 1.55683443e-01 3.63938617e-01] [1.55524728e-01 9.99841286e-01 3.63938617e-01] [8.44475272e-01 8.44316557e-01 6.36061383e-01] [1.55683443e-01 1.58714202e-04 6.36061383e-01] [9.99841286e-01 1.55524728e-01 6.36061383e-01] [5.10983224e-01 1.77808605e-01 6.97271951e-01] [6.66825381e-01 4.89016776e-01 6.97271951e-01] [8.22191395e-01 3.33174619e-01 6.97271951e-01]] cellpar = Cell([[9.36173494009389, 4.842139783263701e-18, -1.2938442539818311e-33], [-4.680867470046945, 8.107500281617703, -2.5923908083391875e-33], [-3.480777992431412e-33, -1.0004743631981675e-32, 23.74603266262485]]) forces = [[ 9.16750688e-13 -5.29286257e-13 3.15815418e-09] [-4.02777517e-28 1.05857251e-12 3.15815418e-09] [-9.16750688e-13 -5.29286257e-13 3.15815418e-09] [-9.16750688e-13 5.29286257e-13 -3.15815418e-09] [ 9.16750688e-13 5.29286257e-13 -3.15815418e-09] [-1.19280974e-28 -1.05857251e-12 -3.15815418e-09] [ 9.16750688e-13 -5.29286257e-13 3.15815418e-09] [-9.98549291e-29 1.05857251e-12 3.15815418e-09] [-9.16750688e-13 -5.29286257e-13 3.15815418e-09] [-9.16750688e-13 5.29286257e-13 -3.15815418e-09] [ 9.16750688e-13 5.29286257e-13 -3.15815418e-09] [-2.54630192e-28 -1.05857251e-12 -3.15815418e-09] [ 9.16750688e-13 -5.29286257e-13 3.15815418e-09] [ 1.36468485e-28 1.05857251e-12 3.15815418e-09] [-9.16750688e-13 -5.29286257e-13 3.15815418e-09] [-9.16750688e-13 5.29286257e-13 -3.15815418e-09] [ 9.16750688e-13 5.29286257e-13 -3.15815418e-09] [-2.54630192e-28 -1.05857251e-12 -3.15815418e-09] [ 8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-4.11712365e-26 1.01542388e-09 -1.01691492e-09] [-8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 4.11712365e-26 -1.01542388e-09 1.01691492e-09] [ 8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-2.35712249e-26 1.01542388e-09 -1.01691492e-09] [-8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 4.11712365e-26 -1.01542388e-09 1.01691492e-09] [ 8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-1.44568813e-25 1.01542388e-09 -1.01691492e-09] [-8.79382879e-10 -5.07711942e-10 -1.01691492e-09] [-8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 8.79382879e-10 5.07711942e-10 1.01691492e-09] [ 3.68963978e-25 -1.01542388e-09 1.01691492e-09] [-7.69715582e-10 -1.16788372e-09 1.92156431e-10] [ 1.39627476e-09 -8.26513866e-11 1.92156431e-10] [-6.26559181e-10 1.25053511e-09 1.92156431e-10] [-6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [-7.69715582e-10 1.16788372e-09 -1.92156431e-10] [ 1.39627476e-09 8.26513866e-11 -1.92156431e-10] [-7.69715582e-10 -1.16788372e-09 1.92156431e-10] [ 1.39627476e-09 -8.26513866e-11 1.92156431e-10] [-6.26559181e-10 1.25053511e-09 1.92156431e-10] [-6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [-7.69715582e-10 1.16788372e-09 -1.92156431e-10] [ 1.39627476e-09 8.26513866e-11 -1.92156431e-10] [-7.69715582e-10 -1.16788372e-09 1.92156431e-10] [ 1.39627476e-09 -8.26513866e-11 1.92156431e-10] [-6.26559181e-10 1.25053511e-09 1.92156431e-10] [-6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [-7.69715582e-10 1.16788372e-09 -1.92156431e-10] [ 1.39627476e-09 8.26513866e-11 -1.92156431e-10] [ 7.69715582e-10 1.16788372e-09 -1.92156431e-10] [-1.39627476e-09 8.26513866e-11 -1.92156431e-10] [ 6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [ 6.26559181e-10 1.25053511e-09 1.92156431e-10] [ 7.69715582e-10 -1.16788372e-09 1.92156431e-10] [-1.39627476e-09 -8.26513866e-11 1.92156431e-10] [ 7.69715582e-10 1.16788372e-09 -1.92156431e-10] [-1.39627476e-09 8.26513866e-11 -1.92156431e-10] [ 6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [ 6.26559181e-10 1.25053511e-09 1.92156431e-10] [ 7.69715582e-10 -1.16788372e-09 1.92156431e-10] [-1.39627476e-09 -8.26513866e-11 1.92156431e-10] [ 7.69715582e-10 1.16788372e-09 -1.92156431e-10] [-1.39627476e-09 8.26513866e-11 -1.92156431e-10] [ 6.26559181e-10 -1.25053511e-09 -1.92156431e-10] [ 6.26559181e-10 1.25053511e-09 1.92156431e-10] [ 7.69715582e-10 -1.16788372e-09 1.92156431e-10] [-1.39627476e-09 -8.26513866e-11 1.92156431e-10] [ 8.44766267e-10 3.11765796e-10 1.71925890e-09] [-6.92380232e-10 5.75706149e-10 1.71925890e-09] [-1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [-6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [ 8.44766267e-10 3.11765796e-10 1.71925890e-09] [-6.92380232e-10 5.75706149e-10 1.71925890e-09] [-1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [-6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [ 8.44766267e-10 3.11765796e-10 1.71925890e-09] [-6.92380232e-10 5.75706149e-10 1.71925890e-09] [-1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [-6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [-8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [ 6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [ 1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-8.44766267e-10 3.11765796e-10 1.71925890e-09] [ 6.92380232e-10 5.75706149e-10 1.71925890e-09] [-8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [ 6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [ 1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-8.44766267e-10 3.11765796e-10 1.71925890e-09] [ 6.92380232e-10 5.75706149e-10 1.71925890e-09] [-8.44766267e-10 -3.11765796e-10 -1.71925890e-09] [ 6.92380232e-10 -5.75706149e-10 -1.71925890e-09] [ 1.52386034e-10 8.87471945e-10 -1.71925890e-09] [ 1.52386034e-10 -8.87471945e-10 1.71925890e-09] [-8.44766267e-10 3.11765796e-10 1.71925890e-09] [ 6.92380232e-10 5.75706149e-10 1.71925890e-09] [ 1.57407496e-09 -6.62363749e-10 5.88077432e-10] [-2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.57407496e-09 6.62363749e-10 -5.88077432e-10] [-2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [ 1.57407496e-09 -6.62363749e-10 5.88077432e-10] [-2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.57407496e-09 6.62363749e-10 -5.88077432e-10] [-2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [ 1.57407496e-09 -6.62363749e-10 5.88077432e-10] [-2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.57407496e-09 6.62363749e-10 -5.88077432e-10] [-2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [-1.57407496e-09 6.62363749e-10 -5.88077432e-10] [ 2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [ 1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.57407496e-09 -6.62363749e-10 5.88077432e-10] [ 2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.57407496e-09 6.62363749e-10 -5.88077432e-10] [ 2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [ 1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.57407496e-09 -6.62363749e-10 5.88077432e-10] [ 2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.57407496e-09 6.62363749e-10 -5.88077432e-10] [ 2.13413646e-10 -1.69437078e-09 -5.88077432e-10] [ 1.36066131e-09 1.03200703e-09 -5.88077432e-10] [ 1.36066131e-09 -1.03200703e-09 5.88077432e-10] [-1.57407496e-09 -6.62363749e-10 5.88077432e-10] [ 2.13413646e-10 1.69437078e-09 5.88077432e-10] [-1.10332038e-09 1.52284917e-09 -7.44477654e-10] [-7.67165879e-10 -1.71692806e-09 -7.44477654e-10] [ 1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.10332038e-09 -1.52284917e-09 7.44477654e-10] [-7.67165879e-10 1.71692806e-09 7.44477654e-10] [-1.10332038e-09 1.52284917e-09 -7.44477654e-10] [-7.67165879e-10 -1.71692806e-09 -7.44477654e-10] [ 1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.10332038e-09 -1.52284917e-09 7.44477654e-10] [-7.67165879e-10 1.71692806e-09 7.44477654e-10] [-1.10332038e-09 1.52284917e-09 -7.44477654e-10] [-7.67165879e-10 -1.71692806e-09 -7.44477654e-10] [ 1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.10332038e-09 -1.52284917e-09 7.44477654e-10] [-7.67165879e-10 1.71692806e-09 7.44477654e-10] [ 1.10332038e-09 -1.52284917e-09 7.44477654e-10] [ 7.67165879e-10 1.71692806e-09 7.44477654e-10] [-1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.10332038e-09 1.52284917e-09 -7.44477654e-10] [ 7.67165879e-10 -1.71692806e-09 -7.44477654e-10] [ 1.10332038e-09 -1.52284917e-09 7.44477654e-10] [ 7.67165879e-10 1.71692806e-09 7.44477654e-10] [-1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.10332038e-09 1.52284917e-09 -7.44477654e-10] [ 7.67165879e-10 -1.71692806e-09 -7.44477654e-10] [ 1.10332038e-09 -1.52284917e-09 7.44477654e-10] [ 7.67165879e-10 1.71692806e-09 7.44477654e-10] [-1.87048626e-09 -1.94078891e-10 7.44477654e-10] [-1.87048626e-09 1.94078891e-10 -7.44477654e-10] [ 1.10332038e-09 1.52284917e-09 -7.44477654e-10] [ 7.67165879e-10 -1.71692806e-09 -7.44477654e-10]] stress = [-2.21916017e-11 -2.21916017e-11 4.95630613e-11 -5.82760169e-32 -1.00937022e-31 5.29079171e-27] energy per atom = -8.132500237389245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0