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: MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 ==== 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 17:13:41 -1629.764945 1.683123 BFGS: 1 17:13:45 -1633.772192 0.394440 BFGS: 2 17:13:51 -1633.976311 0.196221 BFGS: 3 17:13:56 -1634.082931 0.164542 BFGS: 4 17:14:00 -1634.219519 0.240368 BFGS: 5 17:14:05 -1634.264649 0.108749 BFGS: 6 17:14:09 -1634.277148 0.086530 BFGS: 7 17:14:11 -1634.279669 0.087328 BFGS: 8 17:14:13 -1634.280794 0.088574 BFGS: 9 17:14:17 -1634.281802 0.090043 BFGS: 10 17:14:18 -1634.282796 0.091024 BFGS: 11 17:14:24 -1634.285509 0.092636 BFGS: 12 17:14:30 -1634.292167 0.095047 BFGS: 13 17:14:36 -1634.300472 0.099478 BFGS: 14 17:14:41 -1634.309680 0.115747 BFGS: 15 17:14:46 -1634.319587 0.127802 BFGS: 16 17:14:55 -1634.330005 0.137351 BFGS: 17 17:14:57 -1634.340804 0.145255 BFGS: 18 17:15:02 -1634.351896 0.152010 BFGS: 19 17:15:09 -1634.363220 0.157923 BFGS: 20 17:15:17 -1634.374732 0.163196 BFGS: 21 17:15:28 -1634.386398 0.167969 BFGS: 22 17:15:38 -1634.398194 0.172344 BFGS: 23 17:15:50 -1634.410098 0.176397 BFGS: 24 17:16:00 -1634.422096 0.180184 BFGS: 25 17:16:13 -1634.434174 0.183752 BFGS: 26 17:16:21 -1634.446321 0.187137 BFGS: 27 17:16:30 -1634.458529 0.190367 BFGS: 28 17:16:41 -1634.470788 0.193468 BFGS: 29 17:16:53 -1634.483092 0.196461 BFGS: 30 17:17:08 -1634.495434 0.199364 BFGS: 31 17:17:24 -1634.507808 0.202191 BFGS: 32 17:17:31 -1634.520209 0.204958 BFGS: 33 17:17:43 -1634.532632 0.207676 BFGS: 34 17:17:58 -1634.545071 0.210358 BFGS: 35 17:18:06 -1634.557520 0.213016 BFGS: 36 17:18:18 -1634.569973 0.215663 BFGS: 37 17:18:32 -1634.582381 0.218385 BFGS: 38 17:18:45 -1634.594672 0.221318 BFGS: 39 17:18:53 -1634.606748 0.224611 BFGS: 40 17:19:06 -1634.618450 0.228512 BFGS: 41 17:19:30 -1634.629498 0.233412 BFGS: 42 17:19:49 -1634.639531 0.239546 BFGS: 43 17:20:09 -1634.660324 0.220873 BFGS: 44 17:20:35 -1634.674061 0.218869 BFGS: 45 17:20:51 -1634.687759 0.217632 BFGS: 46 17:21:09 -1634.701475 0.216615 BFGS: 47 17:21:23 -1634.715200 0.215671 BFGS: 48 17:21:46 -1634.728918 0.214676 BFGS: 49 17:22:10 -1634.742592 0.213462 BFGS: 50 17:22:35 -1634.756137 0.211623 BFGS: 51 17:23:06 -1634.769084 0.207812 BFGS: 52 17:23:33 -1634.289468 0.668203 BFGS: 53 17:24:09 -1634.588283 0.458303 BFGS: 54 17:24:40 -1634.737623 0.310544 BFGS: 55 17:25:20 -1634.815566 0.206928 BFGS: 56 17:25:53 -1634.859213 0.133915 BFGS: 57 17:26:22 -1634.886547 0.090307 BFGS: 58 17:26:58 -1634.906145 0.094932 BFGS: 59 17:27:38 -1634.922043 0.098472 BFGS: 60 17:28:18 -1634.936138 0.101271 BFGS: 61 17:28:52 -1634.949335 0.103555 BFGS: 62 17:29:16 -1634.962084 0.105470 BFGS: 63 17:29:45 -1634.974615 0.107114 BFGS: 64 17:30:08 -1634.987053 0.108552 BFGS: 65 17:30:25 -1634.999464 0.109830 BFGS: 66 17:30:43 -1635.011886 0.110982 BFGS: 67 17:30:57 -1635.024340 0.112031 BFGS: 68 17:31:11 -1635.036837 0.112996 BFGS: 69 17:31:32 -1635.049384 0.113891 BFGS: 70 17:32:00 -1635.061982 0.115898 BFGS: 71 17:32:24 -1635.074633 0.121679 BFGS: 72 17:32:46 -1635.087336 0.127092 BFGS: 73 17:33:14 -1635.100089 0.132185 BFGS: 74 17:33:37 -1635.112890 0.136998 BFGS: 75 17:34:03 -1635.125737 0.141563 BFGS: 76 17:34:20 -1635.138629 0.145910 BFGS: 77 17:34:43 -1635.151563 0.150061 BFGS: 78 17:35:05 -1635.164537 0.154039 BFGS: 79 17:35:27 -1635.177549 0.157861 BFGS: 80 17:35:49 -1635.190597 0.161542 BFGS: 81 17:36:14 -1635.203679 0.165096 BFGS: 82 17:36:37 -1635.216793 0.168536 BFGS: 83 17:36:51 -1635.229937 0.171873 BFGS: 84 17:37:11 -1635.243110 0.175115 BFGS: 85 17:37:27 -1635.256310 0.178273 BFGS: 86 17:37:43 -1635.269534 0.181352 BFGS: 87 17:37:51 -1635.282783 0.184362 BFGS: 88 17:38:01 -1635.296053 0.187308 BFGS: 89 17:38:12 -1635.309344 0.190197 BFGS: 90 17:38:31 -1635.322654 0.193034 BFGS: 91 17:38:43 -1635.335981 0.195824 BFGS: 92 17:38:48 -1635.349324 0.198572 BFGS: 93 17:39:00 -1635.362681 0.201283 BFGS: 94 17:39:06 -1635.376051 0.203962 BFGS: 95 17:39:20 -1635.389431 0.206613 BFGS: 96 17:39:37 -1635.402821 0.209241 BFGS: 97 17:39:56 -1635.416218 0.211850 BFGS: 98 17:40:04 -1635.429619 0.214446 BFGS: 99 17:40:07 -1635.443020 0.217040 BFGS: 100 17:40:09 -1635.456421 0.219630 BFGS: 101 17:40:13 -1635.469821 0.222216 BFGS: 102 17:40:17 -1635.483220 0.224797 BFGS: 103 17:40:20 -1635.496620 0.227373 BFGS: 104 17:40:22 -1635.510018 0.229945 BFGS: 105 17:40:25 -1635.523417 0.232511 BFGS: 106 17:40:29 -1635.536815 0.235073 BFGS: 107 17:40:33 -1635.550213 0.237631 BFGS: 108 17:40:35 -1635.563610 0.240184 BFGS: 109 17:40:44 -1635.577007 0.242732 BFGS: 110 17:40:57 -1635.590405 0.245275 BFGS: 111 17:41:15 -1635.603802 0.247813 BFGS: 112 17:41:37 -1635.617199 0.250347 BFGS: 113 17:41:47 -1635.630595 0.252876 BFGS: 114 17:42:00 -1635.643992 0.255401 BFGS: 115 17:42:07 -1635.657389 0.257921 BFGS: 116 17:42:28 -1635.670786 0.260436 BFGS: 117 17:42:41 -1635.684183 0.262946 BFGS: 118 17:42:53 -1635.697580 0.265452 BFGS: 119 17:43:14 -1635.710978 0.267953 BFGS: 120 17:43:20 -1635.724375 0.270450 BFGS: 121 17:43:41 -1635.737773 0.272941 BFGS: 122 17:43:50 -1635.751171 0.275429 BFGS: 123 17:43:55 -1635.764570 0.277911 BFGS: 124 17:44:11 -1635.777969 0.280389 BFGS: 125 17:44:18 -1635.791368 0.282862 BFGS: 126 17:44:24 -1635.804768 0.285330 BFGS: 127 17:44:36 -1635.818168 0.287794 BFGS: 128 17:44:40 -1635.831569 0.290253 BFGS: 129 17:44:51 -1635.844971 0.292707 BFGS: 130 17:44:59 -1635.858373 0.295157 BFGS: 131 17:45:05 -1635.871776 0.297602 BFGS: 132 17:45:22 -1635.885179 0.300043 BFGS: 133 17:45:41 -1635.898583 0.302479 BFGS: 134 17:45:44 -1635.911988 0.304910 BFGS: 135 17:45:50 -1635.925394 0.307337 BFGS: 136 17:46:00 -1635.938800 0.309759 BFGS: 137 17:46:04 -1635.952208 0.312176 BFGS: 138 17:46:10 -1635.965616 0.314589 BFGS: 139 17:46:13 -1635.979026 0.316997 BFGS: 140 17:46:17 -1635.992436 0.319400 BFGS: 141 17:46:19 -1636.005847 0.321799 BFGS: 142 17:46:25 -1636.019260 0.324193 BFGS: 143 17:46:32 -1636.032674 0.326583 BFGS: 144 17:46:49 -1636.046089 0.328968 BFGS: 145 17:47:01 -1636.059505 0.331348 BFGS: 146 17:47:16 -1636.072922 0.333724 BFGS: 147 17:47:29 -1636.086341 0.336095 BFGS: 148 17:47:42 -1636.099760 0.338462 BFGS: 149 17:48:06 -1636.113182 0.340824 BFGS: 150 17:48:22 -1636.126604 0.343181 BFGS: 151 17:48:38 -1636.140029 0.345534 BFGS: 152 17:48:59 -1636.153454 0.347882 BFGS: 153 17:49:15 -1636.166881 0.350226 BFGS: 154 17:49:28 -1636.180310 0.352565 BFGS: 155 17:49:47 -1636.193740 0.354899 BFGS: 156 17:50:04 -1636.207172 0.357229 BFGS: 157 17:50:16 -1636.220606 0.359554 BFGS: 158 17:50:36 -1636.234041 0.361875 BFGS: 159 17:50:54 -1636.247479 0.364191 BFGS: 160 17:51:06 -1636.260918 0.366503 BFGS: 161 17:51:24 -1636.274358 0.368810 BFGS: 162 17:51:36 -1636.287801 0.371112 BFGS: 163 17:51:45 -1636.301246 0.373410 BFGS: 164 17:52:07 -1636.314693 0.375703 BFGS: 165 17:52:23 -1636.328141 0.377992 BFGS: 166 17:52:43 -1636.341592 0.380276 BFGS: 167 17:52:53 -1636.355045 0.382556 BFGS: 168 17:53:07 -1636.368500 0.384831 BFGS: 169 17:53:32 -1636.381957 0.387102 BFGS: 170 17:53:47 -1636.395416 0.389368 BFGS: 171 17:54:09 -1636.408878 0.391629 BFGS: 172 17:54:18 -1636.422342 0.393886 BFGS: 173 17:54:30 -1636.435808 0.396139 BFGS: 174 17:54:41 -1636.449277 0.398387 BFGS: 175 17:55:01 -1636.462748 0.400630 BFGS: 176 17:55:23 -1636.476222 0.402869 BFGS: 177 17:55:39 -1636.489698 0.405103 BFGS: 178 17:55:52 -1636.503177 0.407333 BFGS: 179 17:56:04 -1636.516658 0.409559 BFGS: 180 17:56:11 -1636.530143 0.411780 BFGS: 181 17:56:31 -1636.543629 0.413996 BFGS: 182 17:56:37 -1636.557119 0.416208 BFGS: 183 17:56:41 -1636.570611 0.418416 BFGS: 184 17:57:02 -1636.584106 0.420618 BFGS: 185 17:57:19 -1636.597605 0.422817 BFGS: 186 17:57:25 -1636.611106 0.425011 BFGS: 187 17:57:49 -1636.624610 0.427201 BFGS: 188 17:57:58 -1636.638117 0.429386 BFGS: 189 17:58:02 -1636.651627 0.431566 BFGS: 190 17:58:11 -1636.665140 0.433743 BFGS: 191 17:58:19 -1636.678656 0.435914 BFGS: 192 17:58:32 -1636.692176 0.438082 BFGS: 193 17:58:43 -1636.705699 0.440244 BFGS: 194 17:58:58 -1636.719225 0.442403 BFGS: 195 17:59:00 -1636.732755 0.444557 BFGS: 196 17:59:14 -1636.746288 0.446706 BFGS: 197 17:59:39 -1636.759824 0.448852 BFGS: 198 18:00:02 -1636.773364 0.450992 BFGS: 199 18:00:18 -1636.786907 0.453129 BFGS: 200 18:00:33 -1636.800454 0.455261 BFGS: 201 18:00:48 -1636.814005 0.457388 BFGS: 202 18:01:11 -1636.827559 0.459511 BFGS: 203 18:01:34 -1636.841118 0.461630 BFGS: 204 18:01:51 -1636.854680 0.463744 BFGS: 205 18:02:04 -1636.868245 0.465854 BFGS: 206 18:02:21 -1636.881815 0.467960 BFGS: 207 18:02:31 -1636.895389 0.470061 BFGS: 208 18:02:46 -1636.908967 0.472158 BFGS: 209 18:03:06 -1636.922548 0.474250 BFGS: 210 18:03:24 -1636.936134 0.476338 BFGS: 211 18:03:42 -1636.949724 0.478422 BFGS: 212 18:03:54 -1636.963319 0.480502 BFGS: 213 18:04:18 -1636.976917 0.482577 BFGS: 214 18:04:36 -1636.990520 0.484647 BFGS: 215 18:04:47 -1637.004127 0.486714 BFGS: 216 18:05:03 -1637.017739 0.488776 BFGS: 217 18:05:19 -1637.031355 0.490834 BFGS: 218 18:05:33 -1637.044976 0.492887 BFGS: 219 18:05:50 -1637.058601 0.494936 BFGS: 220 18:06:10 -1637.072231 0.496981 BFGS: 221 18:06:30 -1637.085866 0.499022 BFGS: 222 18:06:50 -1637.099506 0.501058 BFGS: 223 18:07:21 -1637.113150 0.503090 BFGS: 224 18:07:33 -1637.126799 0.505118 BFGS: 225 18:07:53 -1637.140453 0.507142 BFGS: 226 18:08:12 -1637.154113 0.509161 BFGS: 227 18:08:31 -1637.167777 0.511176 BFGS: 228 18:08:49 -1637.181446 0.513187 BFGS: 229 18:09:00 -1637.195121 0.515193 BFGS: 230 18:09:11 -1637.208801 0.517196 BFGS: 231 18:09:17 -1637.222486 0.519194 BFGS: 232 18:09:19 -1637.236176 0.521188 BFGS: 233 18:09:22 -1637.249872 0.523178 BFGS: 234 18:09:29 -1637.263574 0.525163 BFGS: 235 18:09:32 -1637.277281 0.527144 BFGS: 236 18:09:38 -1637.290993 0.529122 BFGS: 237 18:09:40 -1637.304712 0.531095 BFGS: 238 18:09:41 -1637.318436 0.533063 BFGS: 239 18:09:47 -1637.332166 0.535028 BFGS: 240 18:09:51 -1637.345902 0.536988 BFGS: 241 18:09:52 -1637.359643 0.538945 BFGS: 242 18:09:54 -1637.373391 0.540897 BFGS: 243 18:09:56 -1637.387145 0.542845 BFGS: 244 18:10:00 -1637.400905 0.544789 BFGS: 245 18:10:01 -1637.414671 0.546729 BFGS: 246 18:10:05 -1637.428443 0.548665 BFGS: 247 18:10:10 -1637.442222 0.550596 BFGS: 248 18:10:16 -1637.456008 0.552524 BFGS: 249 18:10:24 -1637.469799 0.554447 BFGS: 250 18:10:28 -1637.483598 0.556367 BFGS: 251 18:10:34 -1637.497402 0.558282 BFGS: 252 18:10:38 -1637.511214 0.560193 BFGS: 253 18:10:41 -1637.525032 0.562100 BFGS: 254 18:10:45 -1637.538858 0.564004 BFGS: 255 18:10:48 -1637.552690 0.565903 BFGS: 256 18:10:50 -1637.566529 0.567798 BFGS: 257 18:10:52 -1637.580375 0.569689 BFGS: 258 18:10:54 -1637.594229 0.571576 BFGS: 259 18:10:57 -1637.608089 0.573459 BFGS: 260 18:11:00 -1637.621957 0.575339 BFGS: 261 18:11:04 -1637.635832 0.577214 BFGS: 262 18:11:07 -1637.649715 0.579085 BFGS: 263 18:11:09 -1637.663605 0.580952 BFGS: 264 18:11:09 -1637.677503 0.582816 BFGS: 265 18:11:11 -1637.691408 0.584675 BFGS: 266 18:11:13 -1637.705321 0.586531 BFGS: 267 18:11:14 -1637.719242 0.588382 BFGS: 268 18:11:15 -1637.733171 0.590230 BFGS: 269 18:11:16 -1637.747108 0.592074 BFGS: 270 18:11:16 -1637.761053 0.593914 BFGS: 271 18:11:17 -1637.775006 0.595750 BFGS: 272 18:11:18 -1637.788968 0.597582 BFGS: 273 18:11:23 -1637.802937 0.599411 BFGS: 274 18:11:28 -1637.816915 0.601235 BFGS: 275 18:11:34 -1637.830902 0.603056 BFGS: 276 18:11:40 -1637.844897 0.604873 BFGS: 277 18:11:44 -1637.858901 0.606686 BFGS: 278 18:11:48 -1637.872913 0.608496 BFGS: 279 18:11:52 -1637.886934 0.610301 BFGS: 280 18:11:54 -1637.900965 0.612103 BFGS: 281 18:11:55 -1637.915004 0.613902 BFGS: 282 18:11:57 -1637.929052 0.615696 BFGS: 283 18:12:00 -1637.943109 0.617487 BFGS: 284 18:12:03 -1637.957176 0.619274 BFGS: 285 18:12:05 -1637.971252 0.621057 BFGS: 286 18:12:06 -1637.985337 0.622837 BFGS: 287 18:12:07 -1637.999432 0.624613 BFGS: 288 18:12:10 -1638.013537 0.626385 BFGS: 289 18:12:12 -1638.027651 0.628154 BFGS: 290 18:12:13 -1638.041775 0.629919 BFGS: 291 18:12:15 -1638.055909 0.631681 BFGS: 292 18:12:18 -1638.070053 0.633439 BFGS: 293 18:12:21 -1638.084207 0.635193 BFGS: 294 18:12:23 -1638.098371 0.636944 BFGS: 295 18:12:24 -1638.112545 0.638691 BFGS: 296 18:12:27 -1638.126730 0.640435 BFGS: 297 18:12:29 -1638.140925 0.642175 BFGS: 298 18:12:32 -1638.155130 0.643912 BFGS: 299 18:12:33 -1638.169347 0.645646 BFGS: 300 18:12:36 -1638.183573 0.647376 BFGS: 301 18:12:37 -1638.197811 0.649102 BFGS: 302 18:12:39 -1638.212060 0.650825 BFGS: 303 18:12:41 -1638.226320 0.652545 BFGS: 304 18:12:47 -1638.240590 0.654261 BFGS: 305 18:12:53 -1638.254872 0.655974 BFGS: 306 18:12:54 -1638.269165 0.657683 BFGS: 307 18:12:56 -1638.283470 0.659390 BFGS: 308 18:12:57 -1638.297786 0.661093 BFGS: 309 18:12:57 -1638.312114 0.662792 BFGS: 310 18:12:58 -1638.326453 0.664489 BFGS: 311 18:13:01 -1638.340804 0.666182 BFGS: 312 18:13:06 -1638.355168 0.667872 BFGS: 313 18:13:10 -1638.369543 0.669558 BFGS: 314 18:13:12 -1638.383930 0.671242 BFGS: 315 18:13:13 -1638.398329 0.672922 BFGS: 316 18:13:14 -1638.412741 0.674600 BFGS: 317 18:13:15 -1638.427165 0.676274 BFGS: 318 18:13:17 -1638.441601 0.677945 BFGS: 319 18:13:18 -1638.456050 0.679613 BFGS: 320 18:13:19 -1638.470512 0.681278 BFGS: 321 18:13:29 -1638.484987 0.682939 BFGS: 322 18:13:34 -1638.499474 0.684598 BFGS: 323 18:13:38 -1638.513974 0.686254 BFGS: 324 18:13:43 -1638.528488 0.687907 BFGS: 325 18:13:45 -1638.543015 0.689557 BFGS: 326 18:13:46 -1638.557555 0.691205 BFGS: 327 18:13:49 -1638.572108 0.692849 BFGS: 328 18:13:50 -1638.586675 0.694490 BFGS: 329 18:13:50 -1638.601255 0.696129 BFGS: 330 18:13:52 -1638.615850 0.697765 BFGS: 331 18:13:54 -1638.630458 0.699398 BFGS: 332 18:13:55 -1638.645080 0.701028 BFGS: 333 18:13:58 -1638.659716 0.702656 BFGS: 334 18:13:59 -1638.674366 0.704281 BFGS: 335 18:14:03 -1638.689030 0.705903 BFGS: 336 18:14:05 -1638.703709 0.707523 BFGS: 337 18:14:07 -1638.718401 0.709140 BFGS: 338 18:14:08 -1638.733109 0.710755 BFGS: 339 18:14:09 -1638.747831 0.712367 BFGS: 340 18:14:10 -1638.762568 0.713976 BFGS: 341 18:14:12 -1638.777320 0.715583 BFGS: 342 18:14:13 -1638.792086 0.717188 BFGS: 343 18:14:18 -1638.806868 0.718790 BFGS: 344 18:14:19 -1638.821664 0.720390 BFGS: 345 18:14:20 -1638.836476 0.721987 BFGS: 346 18:14:21 -1638.851303 0.723583 BFGS: 347 18:14:22 -1638.866146 0.725175 BFGS: 348 18:14:24 -1638.881004 0.726766 BFGS: 349 18:14:26 -1638.895878 0.728354 BFGS: 350 18:14:29 -1638.910767 0.729941 BFGS: 351 18:14:31 -1638.925672 0.731525 BFGS: 352 18:14:33 -1638.940593 0.733107 BFGS: 353 18:14:35 -1638.955530 0.734687 BFGS: 354 18:14:37 -1638.970483 0.736265 BFGS: 355 18:14:38 -1638.985453 0.737841 BFGS: 356 18:14:40 -1639.000438 0.739415 BFGS: 357 18:14:43 -1639.015440 0.740987 BFGS: 358 18:14:44 -1639.030458 0.742557 BFGS: 359 18:14:47 -1639.045493 0.744126 BFGS: 360 18:14:49 -1639.060544 0.745693 BFGS: 361 18:14:53 -1639.075612 0.747258 BFGS: 362 18:14:54 -1639.090697 0.748821 BFGS: 363 18:14:58 -1639.105798 0.750383 BFGS: 364 18:15:00 -1639.120917 0.751943 BFGS: 365 18:15:05 -1639.136052 0.753501 BFGS: 366 18:15:07 -1639.151205 0.755058 BFGS: 367 18:15:09 -1639.166374 0.756614 BFGS: 368 18:15:11 -1639.181561 0.758168 BFGS: 369 18:15:12 -1639.196765 0.759721 BFGS: 370 18:15:13 -1639.211987 0.761272 BFGS: 371 18:15:13 -1639.227226 0.762822 BFGS: 372 18:15:16 -1639.242482 0.764371 BFGS: 373 18:15:19 -1639.257756 0.765919 BFGS: 374 18:15:21 -1639.273048 0.767466 BFGS: 375 18:15:22 -1639.288357 0.769012 BFGS: 376 18:15:23 -1639.303684 0.770556 BFGS: 377 18:15:24 -1639.319029 0.772100 BFGS: 378 18:15:26 -1639.334392 0.773643 BFGS: 379 18:15:27 -1639.349772 0.775184 BFGS: 380 18:15:30 -1639.365171 0.776726 BFGS: 381 18:15:31 -1639.380587 0.778266 BFGS: 382 18:15:32 -1639.396022 0.779806 BFGS: 383 18:15:34 -1639.411474 0.781345 BFGS: 384 18:15:35 -1639.426945 0.782883 BFGS: 385 18:15:36 -1639.442434 0.784421 BFGS: 386 18:15:37 -1639.457941 0.785959 BFGS: 387 18:15:39 -1639.473466 0.787496 BFGS: 388 18:15:43 -1639.489010 0.789033 BFGS: 389 18:15:50 -1639.504571 0.790570 BFGS: 390 18:15:55 -1639.520151 0.792106 BFGS: 391 18:16:00 -1639.535749 0.793643 BFGS: 392 18:16:03 -1639.551366 0.795179 BFGS: 393 18:16:04 -1639.567001 0.796716 BFGS: 394 18:16:06 -1639.582654 0.798252 BFGS: 395 18:16:07 -1639.598325 0.799789 BFGS: 396 18:16:09 -1639.614014 0.801326 BFGS: 397 18:16:10 -1639.629722 0.802863 BFGS: 398 18:16:12 -1639.645448 0.804401 BFGS: 399 18:16:16 -1639.661193 0.805939 BFGS: 400 18:16:17 -1639.676955 0.807477 BFGS: 401 18:16:18 -1639.692735 0.809017 BFGS: 402 18:16:19 -1639.708534 0.810557 BFGS: 403 18:16:21 -1639.724351 0.812097 BFGS: 404 18:16:22 -1639.740186 0.813639 BFGS: 405 18:16:23 -1639.756038 0.815182 BFGS: 406 18:16:25 -1639.771909 0.816725 BFGS: 407 18:16:26 -1639.787797 0.818270 BFGS: 408 18:16:26 -1639.803704 0.819816 BFGS: 409 18:16:30 -1639.819627 0.821363 BFGS: 410 18:16:31 -1639.835569 0.822911 BFGS: 411 18:16:34 -1639.851528 0.824461 BFGS: 412 18:16:39 -1639.867504 0.826013 BFGS: 413 18:16:40 -1639.883498 0.827566 BFGS: 414 18:16:42 -1639.899509 0.829121 BFGS: 415 18:16:43 -1639.915537 0.830678 BFGS: 416 18:16:45 -1639.931582 0.832236 BFGS: 417 18:16:47 -1639.947643 0.833797 BFGS: 418 18:16:48 -1639.963721 0.835360 BFGS: 419 18:16:54 -1639.979816 0.836925 BFGS: 420 18:16:56 -1639.995927 0.838492 BFGS: 421 18:16:58 -1640.012055 0.840061 BFGS: 422 18:17:00 -1640.028198 0.841634 BFGS: 423 18:17:02 -1640.044357 0.843208 BFGS: 424 18:17:09 -1640.060531 0.844786 BFGS: 425 18:17:17 -1640.076721 0.846366 BFGS: 426 18:17:21 -1640.092926 0.847950 BFGS: 427 18:17:26 -1640.109147 0.849536 BFGS: 428 18:17:28 -1640.125381 0.851126 BFGS: 429 18:17:30 -1640.141630 0.852719 BFGS: 430 18:17:31 -1640.157894 0.854315 BFGS: 431 18:17:33 -1640.174171 0.855915 BFGS: 432 18:17:36 -1640.190462 0.857518 BFGS: 433 18:17:39 -1640.206766 0.859126 BFGS: 434 18:17:41 -1640.223083 0.860737 BFGS: 435 18:17:43 -1640.239413 0.862352 BFGS: 436 18:17:45 -1640.255755 0.863972 BFGS: 437 18:17:46 -1640.272110 0.865595 BFGS: 438 18:17:48 -1640.288475 0.867223 BFGS: 439 18:17:49 -1640.304853 0.868856 BFGS: 440 18:17:50 -1640.321241 0.870493 BFGS: 441 18:17:51 -1640.337639 0.872135 BFGS: 442 18:17:52 -1640.354048 0.873782 BFGS: 443 18:17:53 -1640.370466 0.875434 BFGS: 444 18:17:53 -1640.386893 0.877091 BFGS: 445 18:17:55 -1640.403329 0.878754 BFGS: 446 18:17:56 -1640.419773 0.880421 BFGS: 447 18:17:57 -1640.436225 0.882095 BFGS: 448 18:17:59 -1640.452685 0.883774 BFGS: 449 18:18:00 -1640.469151 0.885460 BFGS: 450 18:18:02 -1640.485623 0.887151 BFGS: 451 18:18:04 -1640.502100 0.888848 BFGS: 452 18:18:04 -1640.518583 0.890552 BFGS: 453 18:18:06 -1640.535070 0.892263 BFGS: 454 18:18:07 -1640.551560 0.893980 BFGS: 455 18:18:08 -1640.568054 0.895704 BFGS: 456 18:18:10 -1640.584550 0.897434 BFGS: 457 18:18:11 -1640.601048 0.899172 BFGS: 458 18:18:12 -1640.617547 0.900918 BFGS: 459 18:18:14 -1640.634047 0.902671 BFGS: 460 18:18:16 -1640.650546 0.904431 BFGS: 461 18:18:18 -1640.667043 0.906199 BFGS: 462 18:18:18 -1640.683539 0.907975 BFGS: 463 18:18:19 -1640.700032 0.909760 BFGS: 464 18:18:23 -1640.716522 0.911553 BFGS: 465 18:18:24 -1640.733007 0.913355 BFGS: 466 18:18:25 -1640.749487 0.915165 BFGS: 467 18:18:28 -1640.765962 0.916985 BFGS: 468 18:18:28 -1640.782429 0.918815 BFGS: 469 18:18:30 -1640.798889 0.920654 BFGS: 470 18:18:31 -1640.815339 0.922503 BFGS: 471 18:18:33 -1640.831780 0.924361 BFGS: 472 18:18:34 -1640.848211 0.926230 BFGS: 473 18:18:35 -1640.864629 0.928109 BFGS: 474 18:18:36 -1640.881034 0.929998 BFGS: 475 18:18:39 -1640.897426 0.931898 BFGS: 476 18:18:40 -1640.913802 0.933809 BFGS: 477 18:18:42 -1640.930162 0.935731 BFGS: 478 18:18:44 -1640.946505 0.937664 BFGS: 479 18:18:46 -1640.962829 0.939609 BFGS: 480 18:18:48 -1640.979133 0.941565 BFGS: 481 18:18:52 -1640.995415 0.943533 BFGS: 482 18:18:56 -1641.011676 0.945513 BFGS: 483 18:18:59 -1641.027912 0.947506 BFGS: 484 18:19:02 -1641.044123 0.949510 BFGS: 485 18:19:02 -1641.060307 0.951527 BFGS: 486 18:19:06 -1641.076463 0.953557 BFGS: 487 18:19:09 -1641.092590 0.955600 BFGS: 488 18:19:11 -1641.108685 0.957657 BFGS: 489 18:19:13 -1641.124748 0.959726 BFGS: 490 18:19:14 -1641.140777 0.961809 BFGS: 491 18:19:15 -1641.156769 0.963906 BFGS: 492 18:19:16 -1641.172725 0.966017 BFGS: 493 18:19:17 -1641.188640 0.968142 BFGS: 494 18:19:19 -1641.204515 0.970281 BFGS: 495 18:19:21 -1641.220347 0.972435 BFGS: 496 18:19:23 -1641.236135 0.974604 BFGS: 497 18:19:24 -1641.251876 0.976787 BFGS: 498 18:19:27 -1641.267569 0.978986 BFGS: 499 18:19:31 -1641.283211 0.981200 BFGS: 500 18:19:35 -1641.298801 0.983429 BFGS: 501 18:19:38 -1641.314337 0.985675 BFGS: 502 18:19:40 -1641.329817 0.987936 BFGS: 503 18:19:42 -1641.345238 0.990213 BFGS: 504 18:19:49 -1641.360598 0.992507 BFGS: 505 18:19:58 -1641.375896 0.994817 BFGS: 506 18:20:01 -1641.391128 0.997144 BFGS: 507 18:20:02 -1641.406293 0.999487 BFGS: 508 18:20:05 -1641.421389 1.001848 BFGS: 509 18:20:06 -1641.436412 1.004226 BFGS: 510 18:20:08 -1641.451361 1.006621 BFGS: 511 18:20:09 -1641.466233 1.009034 BFGS: 512 18:20:12 -1641.481025 1.011465 BFGS: 513 18:20:14 -1641.495735 1.013914 BFGS: 514 18:20:15 -1641.510361 1.016381 BFGS: 515 18:20:19 -1641.524899 1.018866 BFGS: 516 18:20:20 -1641.539347 1.021369 BFGS: 517 18:20:22 -1641.553702 1.023892 BFGS: 518 18:20:24 -1641.567961 1.026433 BFGS: 519 18:20:25 -1641.582122 1.028992 BFGS: 520 18:20:27 -1641.596182 1.031571 BFGS: 521 18:20:29 -1641.610137 1.034169 BFGS: 522 18:20:31 -1641.623984 1.036787 BFGS: 523 18:20:32 -1641.637721 1.039423 BFGS: 524 18:20:33 -1641.651345 1.042080 BFGS: 525 18:20:34 -1641.664851 1.044756 BFGS: 526 18:20:36 -1641.678238 1.047452 BFGS: 527 18:20:37 -1641.691501 1.050168 BFGS: 528 18:20:39 -1641.704638 1.052904 BFGS: 529 18:20:39 -1641.717645 1.055660 BFGS: 530 18:20:40 -1641.730518 1.058437 BFGS: 531 18:20:40 -1641.743255 1.061233 BFGS: 532 18:20:40 -1641.755851 1.064051 BFGS: 533 18:20:40 -1641.768303 1.066888 BFGS: 534 18:20:41 -1641.780607 1.069747 BFGS: 535 18:20:42 -1641.792761 1.072626 BFGS: 536 18:20:43 -1641.804759 1.075525 BFGS: 537 18:20:45 -1641.816599 1.078446 BFGS: 538 18:20:46 -1641.828276 1.081387 BFGS: 539 18:20:49 -1641.839786 1.084349 BFGS: 540 18:20:50 -1641.851127 1.087331 BFGS: 541 18:20:51 -1641.862293 1.090335 BFGS: 542 18:20:52 -1641.873281 1.093359 BFGS: 543 18:20:53 -1641.884086 1.096404 BFGS: 544 18:20:54 -1641.894705 1.099470 BFGS: 545 18:20:55 -1641.905134 1.102556 BFGS: 546 18:20:57 -1641.915368 1.105663 BFGS: 547 18:20:57 -1641.925403 1.108791 BFGS: 548 18:20:59 -1641.935235 1.111939 BFGS: 549 18:21:00 -1641.944860 1.115108 BFGS: 550 18:21:01 -1641.954273 1.118296 BFGS: 551 18:21:02 -1641.963470 1.121505 BFGS: 552 18:21:03 -1641.972447 1.124735 BFGS: 553 18:21:06 -1641.981199 1.127983 BFGS: 554 18:21:08 -1641.989722 1.131252 BFGS: 555 18:21:10 -1641.998012 1.134540 BFGS: 556 18:21:12 -1642.006063 1.137848 BFGS: 557 18:21:15 -1642.013872 1.141174 BFGS: 558 18:21:16 -1642.021435 1.144520 BFGS: 559 18:21:19 -1642.028746 1.147884 BFGS: 560 18:21:20 -1642.035802 1.151266 BFGS: 561 18:21:22 -1642.042597 1.154666 BFGS: 562 18:21:23 -1642.049128 1.158084 BFGS: 563 18:21:25 -1642.055391 1.161519 BFGS: 564 18:21:25 -1642.061380 1.164970 BFGS: 565 18:21:26 -1642.067092 1.168438 BFGS: 566 18:21:27 -1642.072523 1.171921 BFGS: 567 18:21:28 -1642.077668 1.175420 BFGS: 568 18:21:30 -1642.082524 1.178933 BFGS: 569 18:21:31 -1642.087087 1.182460 BFGS: 570 18:21:32 -1642.091353 1.186001 BFGS: 571 18:21:34 -1642.095320 1.189553 BFGS: 572 18:21:36 -1642.098984 1.193116 BFGS: 573 18:21:37 -1642.102343 1.196689 BFGS: 574 18:21:39 -1642.105395 1.200271 BFGS: 575 18:21:41 -1642.108138 1.203861 BFGS: 576 18:21:44 -1642.110572 1.207455 BFGS: 577 18:21:45 -1642.112699 1.211052 BFGS: 578 18:21:47 -1642.114520 1.214650 BFGS: 579 18:21:48 -1642.116041 1.218244 BFGS: 580 18:21:50 -1642.117270 1.221830 BFGS: 581 18:21:51 -1642.118221 1.225401 BFGS: 582 18:21:52 -1642.118916 1.228948 BFGS: 583 18:21:52 -1642.119390 1.232457 BFGS: 584 18:21:54 -1642.119634 1.234799 BFGS: 585 18:21:57 -1642.119754 1.236563 BFGS: 586 18:21:57 -1642.119830 1.237257 BFGS: 587 18:21:58 -1642.119982 1.237842 BFGS: 588 18:22:00 -1642.120094 1.237290 BFGS: 589 18:22:01 -1642.120160 1.236054 BFGS: 590 18:22:04 -1642.120183 1.235277 BFGS: 591 18:22:05 -1642.120194 1.234702 BFGS: 592 18:22:06 -1642.120198 1.234422 BFGS: 593 18:22:08 -1642.120200 1.234154 BFGS: 594 18:22:08 -1642.120200 1.234137 BFGS: 595 18:22:09 -1642.120201 1.234060 BFGS: 596 18:22:10 -1642.120202 1.234041 BFGS: 597 18:22:11 -1642.120204 1.233990 BFGS: 598 18:22:12 -1642.120209 1.233920 BFGS: 599 18:22:14 -1642.120224 1.233777 BFGS: 600 18:22:16 -1642.120261 1.233522 BFGS: 601 18:22:18 -1642.120359 1.233052 BFGS: 602 18:22:19 -1642.120614 1.232202 BFGS: 603 18:22:20 -1642.121282 1.230653 BFGS: 604 18:22:25 -1642.123025 1.227796 BFGS: 605 18:22:28 -1642.127581 1.222383 BFGS: 606 18:22:29 -1642.136887 1.214506 BFGS: 607 18:22:32 -1642.151984 1.204997 BFGS: 608 18:22:35 -1642.174160 1.193754 BFGS: 609 18:22:37 -1642.203947 1.180807 BFGS: 610 18:22:38 -1642.241445 1.166227 BFGS: 611 18:22:39 -1642.286520 1.150096 BFGS: 612 18:22:41 -1642.338918 1.132499 BFGS: 613 18:22:42 -1642.398321 1.113516 BFGS: 614 18:22:44 -1642.464372 1.093219 BFGS: 615 18:22:48 -1642.536691 1.071678 BFGS: 616 18:22:50 -1642.614877 1.048952 BFGS: 617 18:22:51 -1642.698500 1.025099 BFGS: 618 18:22:52 -1642.787107 1.000174 BFGS: 619 18:22:53 -1642.880216 0.974229 BFGS: 620 18:22:54 -1642.977316 0.947319 BFGS: 621 18:22:55 -1643.077868 0.919492 BFGS: 622 18:22:57 -1643.181305 0.895409 BFGS: 623 18:22:58 -1643.287038 0.874759 BFGS: 624 18:22:59 -1643.394455 0.852371 BFGS: 625 18:23:00 -1643.502940 0.828318 BFGS: 626 18:23:00 -1643.611863 0.802676 BFGS: 627 18:23:01 -1643.720598 0.775524 BFGS: 628 18:23:02 -1643.828522 0.746944 BFGS: 629 18:23:03 -1643.935027 0.717019 BFGS: 630 18:23:04 -1644.039523 0.685828 BFGS: 631 18:23:06 -1644.141443 0.653454 BFGS: 632 18:23:07 -1644.240252 0.619976 BFGS: 633 18:23:09 -1644.335437 0.585474 BFGS: 634 18:23:11 -1644.426526 0.550023 BFGS: 635 18:23:13 -1644.513070 0.513697 BFGS: 636 18:23:15 -1644.594660 0.476568 BFGS: 637 18:23:16 -1644.670919 0.438708 BFGS: 638 18:23:18 -1644.741511 0.400179 BFGS: 639 18:23:22 -1644.806131 0.361047 BFGS: 640 18:23:26 -1644.864509 0.321370 BFGS: 641 18:23:32 -1644.916407 0.281206 BFGS: 642 18:23:38 -1644.961615 0.240605 BFGS: 643 18:23:43 -1644.999951 0.199624 BFGS: 644 18:23:49 -1645.031262 0.158311 BFGS: 645 18:23:51 -1645.055427 0.116713 BFGS: 646 18:24:00 -1645.072347 0.074875 BFGS: 647 18:24:02 -1645.081949 0.032849 BFGS: 648 18:24:08 -1645.084334 0.001629 BFGS: 649 18:24:11 -1645.084338 0.001427 BFGS: 650 18:24:16 -1645.084347 0.001024 BFGS: 651 18:24:19 -1645.084350 0.000637 BFGS: 652 18:24:20 -1645.084351 0.000157 BFGS: 653 18:24:24 -1645.084351 0.000042 BFGS: 654 18:24:28 -1645.084351 0.000011 BFGS: 655 18:24:31 -1645.084351 0.000003 BFGS: 656 18:24:32 -1645.084351 0.000001 BFGS: 657 18:24:34 -1645.084351 0.000000 BFGS: 658 18:24:37 -1645.084351 0.000000 BFGS: 659 18:24:40 -1645.084351 0.000000 Minimization converged after 659 steps. Maximum force component: 4.77371974820044e-09 eV/Angstrom Maximum stress component: 1.3591776057461293e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[1.47410837e-32 5.16592472e-02 7.34867270e-01] [8.13877578e-33 9.48340753e-01 7.34867270e-01] [3.35526021e-33 5.16592472e-02 2.65132730e-01] [0.00000000e+00 9.48340753e-01 2.65132730e-01] [7.34867270e-01 1.00000000e+00 5.16592472e-02] [7.34867270e-01 1.00000000e+00 9.48340753e-01] [2.65132730e-01 1.00000000e+00 5.16592472e-02] [2.65132730e-01 1.00000000e+00 9.48340753e-01] [5.16592472e-02 7.34867270e-01 1.46147280e-32] [9.48340753e-01 7.34867270e-01 8.14252187e-33] [5.16592472e-02 2.65132730e-01 3.61060152e-33] [9.48340753e-01 2.65132730e-01 8.26101162e-34] [1.54529824e-32 5.51659247e-01 2.34867270e-01] [8.28705231e-33 4.48340753e-01 2.34867270e-01] [3.28441560e-33 5.51659247e-01 7.65132730e-01] [0.00000000e+00 4.48340753e-01 7.65132730e-01] [7.34867270e-01 5.00000000e-01 5.51659247e-01] [7.34867270e-01 5.00000000e-01 4.48340753e-01] [2.65132730e-01 5.00000000e-01 5.51659247e-01] [2.65132730e-01 5.00000000e-01 4.48340753e-01] [5.16592472e-02 2.34867270e-01 5.00000000e-01] [9.48340753e-01 2.34867270e-01 5.00000000e-01] [5.16592472e-02 7.65132730e-01 5.00000000e-01] [9.48340753e-01 7.65132730e-01 5.00000000e-01] [5.00000000e-01 5.16592472e-02 2.34867270e-01] [5.00000000e-01 9.48340753e-01 2.34867270e-01] [5.00000000e-01 5.16592472e-02 7.65132730e-01] [5.00000000e-01 9.48340753e-01 7.65132730e-01] [2.34867270e-01 1.00000000e+00 5.51659247e-01] [2.34867270e-01 1.00000000e+00 4.48340753e-01] [7.65132730e-01 1.00000000e+00 5.51659247e-01] [7.65132730e-01 1.00000000e+00 4.48340753e-01] [5.51659247e-01 7.34867270e-01 5.00000000e-01] [4.48340753e-01 7.34867270e-01 5.00000000e-01] [5.51659247e-01 2.65132730e-01 5.00000000e-01] [4.48340753e-01 2.65132730e-01 5.00000000e-01] [5.00000000e-01 5.51659247e-01 7.34867270e-01] [5.00000000e-01 4.48340753e-01 7.34867270e-01] [5.00000000e-01 5.51659247e-01 2.65132730e-01] [5.00000000e-01 4.48340753e-01 2.65132730e-01] [2.34867270e-01 5.00000000e-01 5.16592472e-02] [2.34867270e-01 5.00000000e-01 9.48340753e-01] [7.65132730e-01 5.00000000e-01 5.16592472e-02] [7.65132730e-01 5.00000000e-01 9.48340753e-01] [5.51659247e-01 2.34867270e-01 1.46146026e-32] [4.48340753e-01 2.34867270e-01 8.14264220e-33] [5.51659247e-01 7.65132730e-01 3.48034735e-33] [4.48340753e-01 7.65132730e-01 0.00000000e+00] [6.09368375e-01 7.65872682e-01 5.93041362e-01] [3.90631625e-01 2.34127318e-01 5.93041362e-01] [3.90631625e-01 7.65872682e-01 4.06958638e-01] [6.09368375e-01 2.34127318e-01 4.06958638e-01] [5.93041362e-01 6.09368375e-01 7.65872682e-01] [5.93041362e-01 3.90631625e-01 2.34127318e-01] [4.06958638e-01 3.90631625e-01 7.65872682e-01] [4.06958638e-01 6.09368375e-01 2.34127318e-01] [7.65872682e-01 5.93041362e-01 6.09368375e-01] [2.34127318e-01 5.93041362e-01 3.90631625e-01] [7.65872682e-01 4.06958638e-01 3.90631625e-01] [2.34127318e-01 4.06958638e-01 6.09368375e-01] [6.09368375e-01 2.65872682e-01 9.30413623e-02] [3.90631625e-01 7.34127318e-01 9.30413623e-02] [3.90631625e-01 2.65872682e-01 9.06958638e-01] [6.09368375e-01 7.34127318e-01 9.06958638e-01] [5.93041362e-01 1.09368375e-01 2.65872682e-01] [5.93041362e-01 8.90631625e-01 7.34127318e-01] [4.06958638e-01 8.90631625e-01 2.65872682e-01] [4.06958638e-01 1.09368375e-01 7.34127318e-01] [7.65872682e-01 9.30413623e-02 1.09368375e-01] [2.34127318e-01 9.30413623e-02 8.90631625e-01] [7.65872682e-01 9.06958638e-01 8.90631625e-01] [2.34127318e-01 9.06958638e-01 1.09368375e-01] [1.09368375e-01 7.65872682e-01 9.30413623e-02] [8.90631625e-01 2.34127318e-01 9.30413623e-02] [8.90631625e-01 7.65872682e-01 9.06958638e-01] [1.09368375e-01 2.34127318e-01 9.06958638e-01] [9.30413623e-02 6.09368375e-01 2.65872682e-01] [9.30413623e-02 3.90631625e-01 7.34127318e-01] [9.06958638e-01 3.90631625e-01 2.65872682e-01] [9.06958638e-01 6.09368375e-01 7.34127318e-01] [2.65872682e-01 5.93041362e-01 1.09368375e-01] [7.34127318e-01 5.93041362e-01 8.90631625e-01] [2.65872682e-01 4.06958638e-01 8.90631625e-01] [7.34127318e-01 4.06958638e-01 1.09368375e-01] [1.09368375e-01 2.65872682e-01 5.93041362e-01] [8.90631625e-01 7.34127318e-01 5.93041362e-01] [8.90631625e-01 2.65872682e-01 4.06958638e-01] [1.09368375e-01 7.34127318e-01 4.06958638e-01] [9.30413623e-02 1.09368375e-01 7.65872682e-01] [9.30413623e-02 8.90631625e-01 2.34127318e-01] [9.06958638e-01 8.90631625e-01 7.65872682e-01] [9.06958638e-01 1.09368375e-01 2.34127318e-01] [2.65872682e-01 9.30413623e-02 6.09368375e-01] [7.34127318e-01 9.30413623e-02 3.90631625e-01] [2.65872682e-01 9.06958638e-01 3.90631625e-01] [7.34127318e-01 9.06958638e-01 6.09368375e-01] [3.90631625e-01 2.34127318e-01 4.06958638e-01] 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[6.83200024e-01 6.07377999e-02 7.05416308e-01] [3.16799976e-01 6.07377999e-02 2.94583692e-01] [2.94583692e-01 1.83200024e-01 4.39262200e-01] [7.05416308e-01 8.16799976e-01 4.39262200e-01] [7.05416308e-01 1.83200024e-01 5.60737800e-01] [2.94583692e-01 8.16799976e-01 5.60737800e-01] [9.39262200e-01 7.94583692e-01 1.83200024e-01] [9.39262200e-01 2.05416308e-01 8.16799976e-01] [6.07377999e-02 2.05416308e-01 1.83200024e-01] [6.07377999e-02 7.94583692e-01 8.16799976e-01] [6.83200024e-01 4.39262200e-01 7.94583692e-01] [3.16799976e-01 4.39262200e-01 2.05416308e-01] [6.83200024e-01 5.60737800e-01 2.05416308e-01] [3.16799976e-01 5.60737800e-01 7.94583692e-01] [7.94583692e-01 6.83200024e-01 4.39262200e-01] [2.05416308e-01 3.16799976e-01 4.39262200e-01] [2.05416308e-01 6.83200024e-01 5.60737800e-01] [7.94583692e-01 3.16799976e-01 5.60737800e-01] [4.39262200e-01 2.94583692e-01 1.83200024e-01] [4.39262200e-01 7.05416308e-01 8.16799976e-01] [5.60737800e-01 7.05416308e-01 1.83200024e-01] [5.60737800e-01 2.94583692e-01 8.16799976e-01] [1.83200024e-01 9.39262200e-01 7.94583692e-01] [8.16799976e-01 9.39262200e-01 2.05416308e-01] [1.83200024e-01 6.07377999e-02 2.05416308e-01] [8.16799976e-01 6.07377999e-02 7.94583692e-01] [7.94583692e-01 1.83200024e-01 9.39262200e-01] [2.05416308e-01 8.16799976e-01 9.39262200e-01] [2.05416308e-01 1.83200024e-01 6.07377999e-02] [7.94583692e-01 8.16799976e-01 6.07377999e-02] [4.39262200e-01 7.94583692e-01 6.83200024e-01] [4.39262200e-01 2.05416308e-01 3.16799976e-01] [5.60737800e-01 2.05416308e-01 6.83200024e-01] [5.60737800e-01 7.94583692e-01 3.16799976e-01] [1.83200024e-01 4.39262200e-01 2.94583692e-01] [8.16799976e-01 4.39262200e-01 7.05416308e-01] [1.83200024e-01 5.60737800e-01 7.05416308e-01] [8.16799976e-01 5.60737800e-01 2.94583692e-01]] cellpar = Cell([[12.990079092017737, 9.476823483950407e-38, 0.0], [-4.444039428184009e-37, 12.990079092017737, 0.0], [0.0, 0.0, 12.990079092017737]]) forces = [[-7.33860814e-32 1.26240939e-09 1.54373843e-09] [ 2.60187016e-31 -1.26240939e-09 1.54373843e-09] [ 7.50539469e-32 1.26240939e-09 -1.54373843e-09] [-1.06743391e-31 -1.26240939e-09 -1.54373843e-09] [ 1.54373843e-09 1.60115087e-31 1.26240939e-09] [ 1.54373843e-09 5.33716956e-32 -1.26240939e-09] [-1.54373843e-09 -1.06743391e-31 1.26240939e-09] [-1.54373843e-09 -5.33716956e-32 -1.26240939e-09] [ 1.26240939e-09 1.54373843e-09 -1.06743391e-31] [-1.26240939e-09 1.54373843e-09 -5.33716956e-32] [ 1.26240939e-09 -1.54373843e-09 -5.33716956e-32] [-1.26240939e-09 -1.54373843e-09 -5.33716956e-32] [ 2.13486782e-31 1.26240939e-09 1.54373843e-09] [-5.33716956e-32 -1.26240939e-09 1.54373843e-09] [-1.06743391e-31 1.26240939e-09 -1.54373843e-09] [-5.33716956e-32 -1.26240939e-09 -1.54373843e-09] [ 1.54373843e-09 1.06743391e-31 1.26240939e-09] [ 1.54373843e-09 1.60115087e-31 -1.26240939e-09] [-1.54373843e-09 5.33716956e-32 1.26240939e-09] [-1.54373843e-09 -1.60115087e-31 -1.26240939e-09] [ 1.26240939e-09 1.54373843e-09 2.13486782e-31] [-1.26240939e-09 1.54373843e-09 6.67146195e-32] [ 1.26240939e-09 -1.54373843e-09 -1.60115087e-31] [-1.26240939e-09 -1.54373843e-09 9.34004673e-32] [ 1.60115087e-31 1.26240939e-09 1.54373843e-09] [ 5.33716956e-32 -1.26240939e-09 1.54373843e-09] [-1.06743391e-31 1.26240939e-09 -1.54373843e-09] [-5.33716956e-32 -1.26240939e-09 -1.54373843e-09] [ 1.54373843e-09 1.06743391e-31 1.26240939e-09] [ 1.54373843e-09 -5.33716956e-32 -1.26240939e-09] [-1.54373843e-09 1.60115087e-31 1.26240939e-09] [-1.54373843e-09 -5.33716956e-32 -1.26240939e-09] [ 1.26240939e-09 1.54373843e-09 -8.00575434e-32] [-1.26240939e-09 1.54373843e-09 5.33716956e-32] [ 1.26240939e-09 -1.54373843e-09 7.33860814e-32] [-1.26240939e-09 -1.54373843e-09 -1.06743391e-31] [ 1.06743391e-31 1.26240939e-09 1.54373843e-09] [ 1.46772163e-31 -1.26240939e-09 1.54373843e-09] [ 5.33716956e-32 1.26240939e-09 -1.54373843e-09] [-1.68454414e-31 -1.26240939e-09 -1.54373843e-09] [ 1.54373843e-09 2.40172630e-31 1.26240939e-09] [ 1.54373843e-09 5.33716956e-32 -1.26240939e-09] [-1.54373843e-09 -1.33429239e-31 1.26240939e-09] [-1.54373843e-09 1.06743391e-31 -1.26240939e-09] [ 1.26240939e-09 1.54373843e-09 1.60115087e-31] [-1.26240939e-09 1.54373843e-09 -5.33716956e-32] [ 1.26240939e-09 -1.54373843e-09 -1.06743391e-31] [-1.26240939e-09 -1.54373843e-09 1.60115087e-31] [ 1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 6.18626585e-11] [-6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 1.23636230e-10] [-1.23636230e-10 -6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 -1.34232502e-09] [ 1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 6.18626585e-11] [-6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 1.23636230e-10] [-1.23636230e-10 -6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 -1.34232502e-09] [ 1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 6.18626585e-11] [-6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 1.23636230e-10] [-1.23636230e-10 -6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 -1.34232502e-09] [ 1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 6.18626585e-11] [-6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 1.23636230e-10] [-1.23636230e-10 -6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 -1.34232502e-09] [ 1.23636230e-10 6.18626585e-11 1.34232502e-09] [-1.34232502e-09 1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [ 6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 1.34232502e-09 1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 1.23636230e-10 6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 1.34232502e-09] [-1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.34232502e-09 1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [ 6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 1.34232502e-09 1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 1.23636230e-10 6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 1.34232502e-09] [-1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.34232502e-09 1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [ 6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 1.34232502e-09 1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 1.23636230e-10 6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 1.34232502e-09] [-1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-1.34232502e-09 1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 -1.23636230e-10 6.18626585e-11] [ 1.34232502e-09 1.23636230e-10 -6.18626585e-11] [-1.34232502e-09 -1.23636230e-10 -6.18626585e-11] [ 6.18626585e-11 -1.34232502e-09 1.23636230e-10] [ 6.18626585e-11 1.34232502e-09 -1.23636230e-10] [-6.18626585e-11 1.34232502e-09 1.23636230e-10] [-6.18626585e-11 -1.34232502e-09 -1.23636230e-10] [ 1.23636230e-10 6.18626585e-11 -1.34232502e-09] [-1.23636230e-10 6.18626585e-11 1.34232502e-09] [ 1.23636230e-10 -6.18626585e-11 1.34232502e-09] [-1.23636230e-10 -6.18626585e-11 -1.34232502e-09] [-9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 4.77371975e-09] [-4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 9.27851635e-11] [ 1.25424567e-09 4.77371975e-09 -9.27851635e-11] [-9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 4.77371975e-09] [-4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 9.27851635e-11] [ 1.25424567e-09 4.77371975e-09 -9.27851635e-11] [-9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 4.77371975e-09] [-4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 9.27851635e-11] [ 1.25424567e-09 4.77371975e-09 -9.27851635e-11] [-9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 4.77371975e-09] [-4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 9.27851635e-11] [ 1.25424567e-09 4.77371975e-09 -9.27851635e-11] [ 9.27851635e-11 1.25424567e-09 4.77371975e-09] [-9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 1.25424567e-09 4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [-1.25424567e-09 -4.77371975e-09 9.27851635e-11] [ 9.27851635e-11 1.25424567e-09 4.77371975e-09] [-9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 1.25424567e-09 4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [-1.25424567e-09 -4.77371975e-09 9.27851635e-11] [ 9.27851635e-11 1.25424567e-09 4.77371975e-09] [-9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 1.25424567e-09 4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [-1.25424567e-09 -4.77371975e-09 9.27851635e-11] [ 9.27851635e-11 1.25424567e-09 4.77371975e-09] [-9.27851635e-11 -1.25424567e-09 4.77371975e-09] [-9.27851635e-11 1.25424567e-09 -4.77371975e-09] [ 9.27851635e-11 -1.25424567e-09 -4.77371975e-09] [ 4.77371975e-09 9.27851635e-11 1.25424567e-09] [ 4.77371975e-09 -9.27851635e-11 -1.25424567e-09] [-4.77371975e-09 -9.27851635e-11 1.25424567e-09] [-4.77371975e-09 9.27851635e-11 -1.25424567e-09] [ 1.25424567e-09 4.77371975e-09 9.27851635e-11] [-1.25424567e-09 4.77371975e-09 -9.27851635e-11] [ 1.25424567e-09 -4.77371975e-09 -9.27851635e-11] [-1.25424567e-09 -4.77371975e-09 9.27851635e-11]] stress = [1.35917761e-11 1.35917761e-11 1.35917761e-11 0.00000000e+00 0.00000000e+00 3.89579052e-34] energy per atom = -6.854518129520042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0