element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 15:41:43 -1868.696256 10.977527 BFGS: 1 15:41:43 -1948.122162 5.442853 BFGS: 2 15:41:45 -1949.731087 8.010343 BFGS: 3 15:41:49 -1934.419587 6.366549 BFGS: 4 15:41:52 -1945.700493 6.286309 BFGS: 5 15:41:54 -1958.624737 4.005356 BFGS: 6 15:41:56 -1933.180293 14.067981 BFGS: 7 15:41:59 -1960.030089 2.737315 BFGS: 8 15:42:01 -1956.847685 5.551701 BFGS: 9 15:42:03 -1959.398257 3.622040 BFGS: 10 15:42:05 -1937.931610 9.139408 BFGS: 11 15:42:07 -1958.863335 3.929266 BFGS: 12 15:42:08 -1953.908520 4.045535 BFGS: 13 15:42:10 -1959.178314 4.083927 BFGS: 14 15:42:13 -1943.786464 9.258817 BFGS: 15 15:42:15 -1958.148196 3.825920 BFGS: 16 15:42:18 -1951.663045 3.613936 BFGS: 17 15:42:19 -1958.373399 4.215106 BFGS: 18 15:42:21 -1943.240069 8.138013 BFGS: 19 15:42:24 -1957.917259 3.431976 BFGS: 20 15:42:26 -1950.852666 3.750136 BFGS: 21 15:42:28 -1958.191784 4.057835 BFGS: 22 15:42:30 -1943.916800 6.738619 BFGS: 23 15:42:32 -1957.768416 3.453532 BFGS: 24 15:42:35 -1949.797883 4.543517 BFGS: 25 15:42:36 -1957.925280 3.926071 BFGS: 26 15:42:38 -1945.205169 6.081220 BFGS: 27 15:42:40 -1957.707715 3.509852 BFGS: 28 15:42:42 -1948.382715 4.898030 BFGS: 29 15:42:43 -1957.350670 3.792274 BFGS: 30 15:42:45 -1947.156010 5.388144 BFGS: 31 15:42:48 -1958.020175 3.663751 BFGS: 32 15:42:50 -1947.114675 5.225178 BFGS: 33 15:42:52 -1956.485490 3.671980 BFGS: 34 15:42:55 -1949.330055 4.699151 BFGS: 35 15:42:56 -1958.667875 3.801452 BFGS: 36 15:42:58 -1947.254001 5.272162 BFGS: 37 15:43:00 -1955.983997 3.746960 BFGS: 38 15:43:02 -1950.710872 4.244753 BFGS: 39 15:43:03 -1959.087532 3.739099 BFGS: 40 15:43:05 -1947.466996 5.283136 BFGS: 41 15:43:06 -1955.894533 3.774516 BFGS: 42 15:43:08 -1951.426853 4.002651 BFGS: 43 15:43:09 -1959.209097 3.687189 BFGS: 44 15:43:12 -1947.864321 5.253189 BFGS: 45 15:43:14 -1956.012564 3.772764 BFGS: 46 15:43:15 -1951.769210 3.961202 BFGS: 47 15:43:17 -1959.175793 3.708913 BFGS: 48 15:43:18 -1948.306827 5.202528 BFGS: 49 15:43:19 -1956.147983 3.764947 BFGS: 50 15:43:20 -1951.978300 3.938864 BFGS: 51 15:43:21 -1959.117212 3.740985 BFGS: 52 15:43:22 -1948.674030 5.160296 BFGS: 53 15:43:26 -1956.272304 3.757830 BFGS: 54 15:43:31 -1952.110356 3.928814 BFGS: 55 15:43:34 -1959.053441 3.771516 BFGS: 56 15:43:38 -1948.964421 5.132824 BFGS: 57 15:43:39 -1956.384902 3.752395 BFGS: 58 15:43:41 -1952.183706 3.929104 BFGS: 59 15:43:42 -1958.985231 3.800221 BFGS: 60 15:43:44 -1949.191074 5.121544 BFGS: 61 15:43:45 -1956.488728 3.748622 BFGS: 62 15:43:47 -1952.168839 3.945596 BFGS: 63 15:43:49 -1958.900301 3.832584 BFGS: 64 15:43:51 -1949.278048 5.217189 BFGS: 65 15:43:53 -1956.609523 3.730460 BFGS: 66 15:43:54 -1951.992497 4.068880 BFGS: 67 15:43:55 -1958.763035 3.893399 BFGS: 68 15:43:58 -1949.277406 5.348278 BFGS: 69 15:43:59 -1956.736103 3.708502 BFGS: 70 15:44:01 -1951.660944 4.232026 BFGS: 71 15:44:03 -1958.591579 3.960515 BFGS: 72 15:44:05 -1949.152266 5.521678 BFGS: 73 15:44:07 -1956.855288 3.686013 BFGS: 74 15:44:09 -1951.183879 4.424014 BFGS: 75 15:44:10 -1958.399031 4.026274 BFGS: 76 15:44:12 -1948.890596 5.739491 BFGS: 77 15:44:14 -1956.962029 3.664729 BFGS: 78 15:44:17 -1950.556505 4.637641 BFGS: 79 15:44:19 -1958.189590 4.089890 BFGS: 80 15:44:21 -1948.484058 5.999713 BFGS: 81 15:44:23 -1957.055804 3.644389 BFGS: 82 15:44:25 -1949.766014 4.867055 BFGS: 83 15:44:27 -1957.962847 4.152602 BFGS: 84 15:44:31 -1947.927244 6.295164 BFGS: 85 15:44:33 -1957.137961 3.623813 BFGS: 86 15:44:36 -1948.798470 5.105451 BFGS: 87 15:44:38 -1957.716662 4.215607 BFGS: 88 15:44:41 -1947.220913 6.611487 BFGS: 89 15:44:43 -1957.209970 3.601411 BFGS: 90 15:44:45 -1947.646936 5.345138 BFGS: 91 15:44:48 -1957.449630 4.279389 BFGS: 92 15:44:49 -1946.375543 6.927136 BFGS: 93 15:44:52 -1957.271172 3.591531 BFGS: 94 15:44:54 -1946.322192 5.579018 BFGS: 95 15:44:56 -1957.164202 4.343726 BFGS: 96 15:44:59 -1945.411630 7.217064 BFGS: 97 15:45:02 -1957.316083 3.594774 BFGS: 98 15:45:05 -1944.864082 5.802120 BFGS: 99 15:45:07 -1956.869694 4.408101 BFGS: 100 15:45:09 -1944.354676 7.459482 BFGS: 101 15:45:11 -1957.332856 3.597384 BFGS: 102 15:45:12 -1943.348277 6.011139 BFGS: 103 15:45:14 -1956.582736 4.472101 BFGS: 104 15:45:15 -1943.229070 7.641445 BFGS: 105 15:45:17 -1957.305579 3.595110 BFGS: 106 15:45:19 -1943.943498 5.914024 BFGS: 107 15:45:21 -1956.640709 4.575943 BFGS: 108 15:45:23 -1941.615341 7.789555 BFGS: 109 15:45:24 -1956.900513 3.626525 BFGS: 110 15:45:26 -1944.440618 5.821445 BFGS: 111 15:45:28 -1956.758453 4.667124 BFGS: 112 15:45:31 -1940.098887 7.830434 BFGS: 113 15:45:33 -1956.477140 3.764639 BFGS: 114 15:45:34 -1944.262445 5.817219 BFGS: 115 15:45:36 -1956.721523 4.720089 BFGS: 116 15:45:38 -1939.054378 7.784926 BFGS: 117 15:45:39 -1956.261250 3.817737 BFGS: 118 15:45:41 -1944.507598 5.739993 BFGS: 119 15:45:42 -1956.701897 4.742090 BFGS: 120 15:45:43 -1938.182035 7.699214 BFGS: 121 15:45:45 -1956.083731 3.863281 BFGS: 122 15:45:46 -1944.506614 5.698125 BFGS: 123 15:45:47 -1956.608683 4.743688 BFGS: 124 15:45:48 -1937.575613 7.596202 BFGS: 125 15:45:50 -1956.004498 3.864668 BFGS: 126 15:45:52 -1944.822717 5.603327 BFGS: 127 15:45:55 -1956.569028 4.720342 BFGS: 128 15:45:57 -1937.018136 7.482737 BFGS: 129 15:45:59 -1955.921093 3.875762 BFGS: 130 15:46:01 -1944.837731 5.558185 BFGS: 131 15:46:02 -1956.458707 4.693183 BFGS: 132 15:46:04 -1936.646003 7.375066 BFGS: 133 15:46:05 -1955.902814 3.853031 BFGS: 134 15:46:07 -1945.231665 5.448646 BFGS: 135 15:46:09 -1956.438659 4.640617 BFGS: 136 15:46:10 -1936.229750 7.261309 BFGS: 137 15:46:13 -1955.850392 3.856334 BFGS: 138 15:46:15 -1945.145849 5.422728 BFGS: 139 15:46:17 -1956.304071 4.605158 BFGS: 140 15:46:20 -1936.000439 7.165813 BFGS: 141 15:46:22 -1955.862026 3.820236 BFGS: 142 15:46:24 -1945.643974 5.294790 BFGS: 143 15:46:26 -1956.322757 4.531288 BFGS: 144 15:46:28 -1935.626632 7.057162 BFGS: 145 15:46:29 -1955.808065 3.831810 BFGS: 146 15:46:30 -1945.321281 5.313996 BFGS: 147 15:46:32 -1956.131029 4.507071 BFGS: 148 15:46:34 -1935.514065 6.981599 BFGS: 149 15:46:36 -1955.842157 3.781516 BFGS: 150 15:46:38 -1946.033356 5.149200 BFGS: 151 15:46:41 -1956.223332 4.406118 BFGS: 152 15:46:42 -1935.098415 6.874100 BFGS: 153 15:46:45 -1955.763927 3.816085 BFGS: 154 15:46:48 -1945.258972 5.253109 BFGS: 155 15:46:49 -1955.911710 4.417688 BFGS: 156 15:46:52 -1935.131321 6.826296 BFGS: 157 15:46:54 -1955.832713 3.737998 BFGS: 158 15:46:56 -1946.462364 5.004394 BFGS: 159 15:46:57 -1956.161225 4.259892 BFGS: 160 15:46:59 -1934.566433 6.707225 BFGS: 161 15:47:00 -1955.708441 3.814996 BFGS: 162 15:47:02 -1944.852352 5.260201 BFGS: 163 15:47:04 -1955.615163 4.349740 BFGS: 164 15:47:05 -1934.840426 6.700531 BFGS: 165 15:47:07 -1955.841965 3.680823 BFGS: 166 15:47:09 -1947.074386 4.843262 BFGS: 167 15:47:12 -1956.183636 4.067619 BFGS: 168 15:47:14 -1933.988080 6.546297 BFGS: 169 15:47:17 -1955.663343 3.816446 BFGS: 170 15:47:19 -1944.189255 5.318175 BFGS: 171 15:47:22 -1955.269094 4.297953 BFGS: 172 15:47:24 -1934.617209 6.596717 BFGS: 173 15:47:26 -1955.869673 3.612866 BFGS: 174 15:47:28 -1947.794358 4.692317 BFGS: 175 15:47:30 -1956.267344 4.181371 BFGS: 176 15:47:33 -1933.465024 6.391074 BFGS: 177 15:47:35 -1955.702500 3.766920 BFGS: 178 15:47:36 -1944.246158 5.247545 BFGS: 179 15:47:37 -1955.138527 4.205494 BFGS: 180 15:47:39 -1934.238530 6.480294 BFGS: 181 15:47:41 -1955.812563 3.632831 BFGS: 182 15:47:42 -1947.255206 4.725172 BFGS: 183 15:47:44 -1955.949663 4.178190 BFGS: 184 15:47:46 -1933.190396 6.311371 BFGS: 185 15:47:47 -1955.636026 3.788651 BFGS: 186 15:47:49 -1943.713074 5.284437 BFGS: 187 15:47:51 -1954.841936 4.152066 BFGS: 188 15:47:52 -1933.892341 6.396854 BFGS: 189 15:47:53 -1955.799484 3.604981 BFGS: 190 15:47:54 -1947.330085 4.672867 BFGS: 191 15:47:56 -1955.849146 4.239372 BFGS: 192 15:47:58 -1932.691340 6.212775 BFGS: 193 15:48:00 -1955.609954 3.788179 BFGS: 194 15:48:03 -1943.158328 5.324300 BFGS: 195 15:48:05 -1954.576472 4.099294 BFGS: 196 15:48:08 -1933.495338 6.321526 BFGS: 197 15:48:11 -1955.770456 3.601461 BFGS: 198 15:48:12 -1947.052131 4.666724 BFGS: 199 15:48:14 -1955.644076 4.257692 BFGS: 200 15:48:16 -1932.196994 6.141819 BFGS: 201 15:48:19 -1955.530918 3.835098 BFGS: 202 15:48:21 -1941.767778 5.506216 BFGS: 203 15:48:23 -1954.115129 4.093476 BFGS: 204 15:48:24 -1933.220839 6.277457 BFGS: 205 15:48:27 -1955.828258 3.514520 BFGS: 206 15:48:30 -1947.918101 4.508046 BFGS: 207 15:48:33 -1955.814195 4.432236 BFGS: 208 15:48:34 -1934.747205 6.179929 BFGS: 209 15:48:37 -1956.191773 3.409267 BFGS: 210 15:48:38 -1951.993117 4.253779 BFGS: 211 15:48:41 -1956.819613 4.860872 BFGS: 212 15:48:43 -1956.733202 3.624821 BFGS: 213 15:48:45 -1957.288195 4.494149 BFGS: 214 15:48:46 -1957.427122 4.412898 BFGS: 215 15:48:48 -1957.386687 3.417664 BFGS: 216 15:48:50 -1958.339654 2.970184 BFGS: 217 15:48:52 -1958.464856 2.370280 BFGS: 218 15:48:55 -1958.484944 1.915126 BFGS: 219 15:48:57 -1958.493491 1.949745 BFGS: 220 15:48:58 -1958.509721 2.090185 BFGS: 221 15:48:59 -1958.515572 2.139738 BFGS: 222 15:49:02 -1958.535315 2.293199 BFGS: 223 15:49:04 -1958.553227 2.371363 BFGS: 224 15:49:07 -1958.581762 2.413676 BFGS: 225 15:49:09 -1958.611921 2.416448 BFGS: 226 15:49:11 -1958.644140 2.403277 BFGS: 227 15:49:14 -1958.677992 2.383656 BFGS: 228 15:49:16 -1958.713055 2.361247 BFGS: 229 15:49:18 -1958.749012 2.337599 BFGS: 230 15:49:20 -1958.785633 2.313434 BFGS: 231 15:49:22 -1958.822756 2.289111 BFGS: 232 15:49:25 -1958.860266 2.264815 BFGS: 233 15:49:27 -1958.898079 2.240640 BFGS: 234 15:49:29 -1958.936134 2.216632 BFGS: 235 15:49:30 -1958.974385 2.192808 BFGS: 236 15:49:32 -1959.012796 2.169175 BFGS: 237 15:49:33 -1959.051339 2.145726 BFGS: 238 15:49:34 -1959.089989 2.122453 BFGS: 239 15:49:36 -1959.128726 2.099347 BFGS: 240 15:49:38 -1959.167530 2.076396 BFGS: 241 15:49:41 -1959.206386 2.053589 BFGS: 242 15:49:42 -1959.245275 2.030914 BFGS: 243 15:49:45 -1959.284184 2.008363 BFGS: 244 15:49:48 -1959.323098 1.985925 BFGS: 245 15:49:51 -1959.362002 1.963591 BFGS: 246 15:49:54 -1959.400882 1.941353 BFGS: 247 15:49:56 -1959.439727 1.919204 BFGS: 248 15:49:58 -1959.478522 1.897136 BFGS: 249 15:49:59 -1959.517255 1.875144 BFGS: 250 15:50:01 -1959.555913 1.853220 BFGS: 251 15:50:05 -1959.594485 1.831360 BFGS: 252 15:50:08 -1959.632959 1.809557 BFGS: 253 15:50:10 -1959.671324 1.787808 BFGS: 254 15:50:12 -1959.709568 1.766108 BFGS: 255 15:50:15 -1959.747681 1.744453 BFGS: 256 15:50:16 -1959.785653 1.722838 BFGS: 257 15:50:18 -1959.823473 1.701260 BFGS: 258 15:50:20 -1959.861132 1.679716 BFGS: 259 15:50:22 -1959.898620 1.658203 BFGS: 260 15:50:23 -1959.935928 1.636717 BFGS: 261 15:50:25 -1959.973049 1.615255 BFGS: 262 15:50:28 -1960.009972 1.593816 BFGS: 263 15:50:31 -1960.046691 1.572396 BFGS: 264 15:50:33 -1960.083198 1.550994 BFGS: 265 15:50:35 -1960.119484 1.529607 BFGS: 266 15:50:37 -1960.155544 1.508233 BFGS: 267 15:50:39 -1960.191370 1.486870 BFGS: 268 15:50:41 -1960.226955 1.465517 BFGS: 269 15:50:43 -1960.262294 1.444172 BFGS: 270 15:50:48 -1960.297381 1.422833 BFGS: 271 15:50:50 -1960.332210 1.401499 BFGS: 272 15:50:53 -1960.366775 1.380169 BFGS: 273 15:50:55 -1960.401071 1.358841 BFGS: 274 15:50:56 -1960.435094 1.337514 BFGS: 275 15:50:56 -1960.468838 1.316188 BFGS: 276 15:50:58 -1960.502300 1.294860 BFGS: 277 15:50:59 -1960.535474 1.273531 BFGS: 278 15:51:01 -1960.568357 1.252198 BFGS: 279 15:51:02 -1960.600945 1.230863 BFGS: 280 15:51:04 -1960.633234 1.209522 BFGS: 281 15:51:05 -1960.665220 1.188177 BFGS: 282 15:51:07 -1960.696901 1.166827 BFGS: 283 15:51:09 -1960.728272 1.145469 BFGS: 284 15:51:10 -1960.759332 1.124106 BFGS: 285 15:51:11 -1960.790076 1.102734 BFGS: 286 15:51:13 -1960.820503 1.081356 BFGS: 287 15:51:16 -1960.850609 1.059968 BFGS: 288 15:51:18 -1960.880391 1.038573 BFGS: 289 15:51:21 -1960.909849 1.017168 BFGS: 290 15:51:23 -1960.938978 0.995754 BFGS: 291 15:51:24 -1960.967777 0.974331 BFGS: 292 15:51:26 -1960.996243 0.952898 BFGS: 293 15:51:27 -1961.024376 0.931454 BFGS: 294 15:51:29 -1961.052172 0.910001 BFGS: 295 15:51:32 -1961.079629 0.888537 BFGS: 296 15:51:34 -1961.106747 0.867063 BFGS: 297 15:51:37 -1961.133522 0.845578 BFGS: 298 15:51:39 -1961.159954 0.824082 BFGS: 299 15:51:41 -1961.186041 0.802575 BFGS: 300 15:51:43 -1961.211781 0.781057 BFGS: 301 15:51:44 -1961.237173 0.759529 BFGS: 302 15:51:46 -1961.262216 0.737989 BFGS: 303 15:51:49 -1961.286907 0.716438 BFGS: 304 15:51:51 -1961.311246 0.694877 BFGS: 305 15:51:52 -1961.335231 0.673304 BFGS: 306 15:51:54 -1961.358861 0.651720 BFGS: 307 15:51:56 -1961.382135 0.630126 BFGS: 308 15:51:57 -1961.405051 0.608520 BFGS: 309 15:51:59 -1961.427609 0.586904 BFGS: 310 15:52:01 -1961.449807 0.565277 BFGS: 311 15:52:03 -1961.471645 0.543640 BFGS: 312 15:52:04 -1961.493120 0.521992 BFGS: 313 15:52:06 -1961.514233 0.500334 BFGS: 314 15:52:08 -1961.534982 0.478666 BFGS: 315 15:52:09 -1961.555367 0.456987 BFGS: 316 15:52:11 -1961.575385 0.435299 BFGS: 317 15:52:13 -1961.595037 0.413601 BFGS: 318 15:52:15 -1961.614322 0.391894 BFGS: 319 15:52:17 -1961.633238 0.370178 BFGS: 320 15:52:23 -1961.651784 0.348452 BFGS: 321 15:52:24 -1961.669961 0.326718 BFGS: 322 15:52:26 -1961.687767 0.304976 BFGS: 323 15:52:28 -1961.705201 0.283225 BFGS: 324 15:52:29 -1961.722263 0.261467 BFGS: 325 15:52:31 -1961.738952 0.239701 BFGS: 326 15:52:33 -1961.755267 0.217928 BFGS: 327 15:52:36 -1961.771207 0.196148 BFGS: 328 15:52:38 -1961.786773 0.174363 BFGS: 329 15:52:40 -1961.801962 0.152572 BFGS: 330 15:52:42 -1961.816774 0.130777 BFGS: 331 15:52:44 -1961.831210 0.108979 BFGS: 332 15:52:45 -1961.845267 0.096406 BFGS: 333 15:52:48 -1961.858947 0.096411 BFGS: 334 15:52:50 -1961.872247 0.096422 BFGS: 335 15:52:52 -1961.885168 0.096439 BFGS: 336 15:52:55 -1961.897708 0.096463 BFGS: 337 15:52:56 -1961.909868 0.096494 BFGS: 338 15:52:58 -1961.921648 0.096532 BFGS: 339 15:53:00 -1961.933045 0.096577 BFGS: 340 15:53:02 -1961.944061 0.097055 BFGS: 341 15:53:03 -1961.954694 0.109482 BFGS: 342 15:53:05 -1961.964944 0.131315 BFGS: 343 15:53:06 -1961.974811 0.153150 BFGS: 344 15:53:08 -1961.984295 0.174987 BFGS: 345 15:53:09 -1961.993395 0.196823 BFGS: 346 15:53:10 -1962.002111 0.218658 BFGS: 347 15:53:11 -1962.010443 0.240490 BFGS: 348 15:53:12 -1962.018390 0.262318 BFGS: 349 15:53:14 -1962.025953 0.284141 BFGS: 350 15:53:15 -1962.033131 0.305958 BFGS: 351 15:53:17 -1962.039924 0.327767 BFGS: 352 15:53:20 -1962.046333 0.349567 BFGS: 353 15:53:22 -1962.052357 0.371357 BFGS: 354 15:53:24 -1962.057997 0.393135 BFGS: 355 15:53:25 -1962.063253 0.414898 BFGS: 356 15:53:26 -1962.068125 0.436645 BFGS: 357 15:53:29 -1962.072614 0.458373 BFGS: 358 15:53:32 -1962.076721 0.480080 BFGS: 359 15:53:34 -1962.080447 0.501762 BFGS: 360 15:53:37 -1962.083793 0.523416 BFGS: 361 15:53:39 -1962.086760 0.545035 BFGS: 362 15:53:40 -1962.089351 0.566616 BFGS: 363 15:53:42 -1962.091569 0.588150 BFGS: 364 15:53:43 -1962.093417 0.609627 BFGS: 365 15:53:45 -1962.094901 0.631035 BFGS: 366 15:53:46 -1962.096028 0.652355 BFGS: 367 15:53:49 -1962.096812 0.673560 BFGS: 368 15:53:52 -1962.097277 0.694610 BFGS: 369 15:53:54 -1962.097471 0.710392 BFGS: 370 15:53:56 -1962.097546 0.717955 BFGS: 371 15:53:58 -1962.097610 0.730177 BFGS: 372 15:53:59 -1962.097642 0.734075 BFGS: 373 15:54:00 -1962.097810 0.749157 BFGS: 374 15:54:01 -1962.098021 0.760095 BFGS: 375 15:54:02 -1962.098310 0.764440 BFGS: 376 15:54:04 -1962.098546 0.757261 BFGS: 377 15:54:06 -1962.098771 0.744477 BFGS: 378 15:54:08 -1962.099091 0.729246 BFGS: 379 15:54:10 -1962.099732 0.710913 BFGS: 380 15:54:12 -1962.101081 0.692774 BFGS: 381 15:54:14 -1962.103976 0.681496 BFGS: 382 15:54:15 -1962.110146 0.688126 BFGS: 383 15:54:16 -1962.115380 0.701228 BFGS: 384 15:54:18 -1962.121173 0.714277 BFGS: 385 15:54:20 -1962.127619 0.726092 BFGS: 386 15:54:21 -1962.134662 0.736489 BFGS: 387 15:54:22 -1962.142223 0.745548 BFGS: 388 15:54:24 -1962.150227 0.753419 BFGS: 389 15:54:25 -1962.158609 0.760257 BFGS: 390 15:54:26 -1962.167317 0.766202 BFGS: 391 15:54:28 -1962.176306 0.771371 BFGS: 392 15:54:29 -1962.185543 0.775861 BFGS: 393 15:54:30 -1962.194999 0.779753 BFGS: 394 15:54:31 -1962.204648 0.783112 BFGS: 395 15:54:33 -1962.214471 0.785995 BFGS: 396 15:54:35 -1962.224451 0.788448 BFGS: 397 15:54:36 -1962.234573 0.790511 BFGS: 398 15:54:38 -1962.244823 0.792216 BFGS: 399 15:54:39 -1962.255191 0.793593 BFGS: 400 15:54:43 -1962.265665 0.794667 BFGS: 401 15:54:45 -1962.276238 0.795460 BFGS: 402 15:54:47 -1962.286900 0.795992 BFGS: 403 15:54:49 -1962.297644 0.796280 BFGS: 404 15:54:51 -1962.308463 0.796340 BFGS: 405 15:54:53 -1962.319350 0.796184 BFGS: 406 15:54:55 -1962.330300 0.795827 BFGS: 407 15:54:57 -1962.341308 0.795278 BFGS: 408 15:54:58 -1962.352367 0.794550 BFGS: 409 15:55:00 -1962.363473 0.793650 BFGS: 410 15:55:01 -1962.374621 0.792588 BFGS: 411 15:55:03 -1962.385807 0.791372 BFGS: 412 15:55:05 -1962.397028 0.790009 BFGS: 413 15:55:06 -1962.408279 0.788506 BFGS: 414 15:55:08 -1962.419556 0.786869 BFGS: 415 15:55:09 -1962.430856 0.785105 BFGS: 416 15:55:11 -1962.442176 0.783217 BFGS: 417 15:55:12 -1962.453512 0.781212 BFGS: 418 15:55:14 -1962.464862 0.779094 BFGS: 419 15:55:15 -1962.476222 0.776868 BFGS: 420 15:55:17 -1962.487591 0.774537 BFGS: 421 15:55:17 -1962.498964 0.772105 BFGS: 422 15:55:19 -1962.510341 0.769576 BFGS: 423 15:55:21 -1962.521718 0.766952 BFGS: 424 15:55:23 -1962.533092 0.764237 BFGS: 425 15:55:26 -1962.544463 0.761434 BFGS: 426 15:55:28 -1962.555827 0.758546 BFGS: 427 15:55:30 -1962.567182 0.755574 BFGS: 428 15:55:33 -1962.578527 0.752521 BFGS: 429 15:55:35 -1962.589860 0.749389 BFGS: 430 15:55:36 -1962.601178 0.746180 BFGS: 431 15:55:38 -1962.612481 0.742896 BFGS: 432 15:55:40 -1962.623765 0.739538 BFGS: 433 15:55:41 -1962.635030 0.736108 BFGS: 434 15:55:42 -1962.646273 0.732608 BFGS: 435 15:55:44 -1962.657494 0.729039 BFGS: 436 15:55:44 -1962.668690 0.725402 BFGS: 437 15:55:46 -1962.679860 0.721698 BFGS: 438 15:55:47 -1962.691002 0.717929 BFGS: 439 15:55:48 -1962.702116 0.714094 BFGS: 440 15:55:50 -1962.713199 0.710196 BFGS: 441 15:55:51 -1962.724250 0.706235 BFGS: 442 15:55:53 -1962.735268 0.702212 BFGS: 443 15:55:55 -1962.746251 0.698127 BFGS: 444 15:55:57 -1962.757198 0.693982 BFGS: 445 15:55:59 -1962.768107 0.689776 BFGS: 446 15:56:00 -1962.778978 0.685511 BFGS: 447 15:56:01 -1962.789809 0.681186 BFGS: 448 15:56:03 -1962.800598 0.676802 BFGS: 449 15:56:04 -1962.811345 0.672361 BFGS: 450 15:56:07 -1962.822048 0.667861 BFGS: 451 15:56:10 -1962.832705 0.663303 BFGS: 452 15:56:13 -1962.843316 0.658688 BFGS: 453 15:56:15 -1962.853879 0.654016 BFGS: 454 15:56:17 -1962.864392 0.649287 BFGS: 455 15:56:18 -1962.874856 0.644501 BFGS: 456 15:56:19 -1962.885267 0.639659 BFGS: 457 15:56:20 -1962.895626 0.634760 BFGS: 458 15:56:22 -1962.905931 0.629805 BFGS: 459 15:56:23 -1962.916180 0.624794 BFGS: 460 15:56:24 -1962.926372 0.619727 BFGS: 461 15:56:25 -1962.936506 0.614603 BFGS: 462 15:56:26 -1962.946581 0.609424 BFGS: 463 15:56:27 -1962.956595 0.604189 BFGS: 464 15:56:29 -1962.966547 0.598897 BFGS: 465 15:56:31 -1962.976436 0.593550 BFGS: 466 15:56:33 -1962.986261 0.588147 BFGS: 467 15:56:35 -1962.996019 0.582688 BFGS: 468 15:56:36 -1963.005711 0.577173 BFGS: 469 15:56:38 -1963.015334 0.571602 BFGS: 470 15:56:39 -1963.024886 0.565974 BFGS: 471 15:56:40 -1963.034368 0.560291 BFGS: 472 15:56:41 -1963.043777 0.554551 BFGS: 473 15:56:42 -1963.053112 0.548754 BFGS: 474 15:56:43 -1963.062372 0.542901 BFGS: 475 15:56:44 -1963.071554 0.536992 BFGS: 476 15:56:45 -1963.080659 0.531026 BFGS: 477 15:56:46 -1963.089684 0.525003 BFGS: 478 15:56:48 -1963.098628 0.518923 BFGS: 479 15:56:51 -1963.107489 0.512786 BFGS: 480 15:56:52 -1963.116266 0.506592 BFGS: 481 15:56:53 -1963.124958 0.500340 BFGS: 482 15:56:55 -1963.133563 0.494031 BFGS: 483 15:56:56 -1963.142080 0.487664 BFGS: 484 15:56:59 -1963.150506 0.481239 BFGS: 485 15:57:00 -1963.158841 0.474756 BFGS: 486 15:57:01 -1963.167083 0.468215 BFGS: 487 15:57:02 -1963.175231 0.461616 BFGS: 488 15:57:04 -1963.183282 0.454958 BFGS: 489 15:57:05 -1963.191236 0.448241 BFGS: 490 15:57:06 -1963.199090 0.441466 BFGS: 491 15:57:07 -1963.206843 0.434631 BFGS: 492 15:57:09 -1963.214493 0.427737 BFGS: 493 15:57:10 -1963.222039 0.420783 BFGS: 494 15:57:11 -1963.229480 0.413770 BFGS: 495 15:57:12 -1963.236812 0.406697 BFGS: 496 15:57:13 -1963.244036 0.399563 BFGS: 497 15:57:14 -1963.251148 0.392369 BFGS: 498 15:57:17 -1963.258147 0.385114 BFGS: 499 15:57:19 -1963.265032 0.377799 BFGS: 500 15:57:21 -1963.271801 0.370422 BFGS: 501 15:57:22 -1963.278452 0.362984 BFGS: 502 15:57:23 -1963.284982 0.355484 BFGS: 503 15:57:25 -1963.291391 0.347923 BFGS: 504 15:57:26 -1963.297677 0.340299 BFGS: 505 15:57:28 -1963.303837 0.332612 BFGS: 506 15:57:28 -1963.309870 0.324863 BFGS: 507 15:57:30 -1963.315773 0.317051 BFGS: 508 15:57:31 -1963.321546 0.309175 BFGS: 509 15:57:32 -1963.327186 0.301235 BFGS: 510 15:57:34 -1963.332690 0.293231 BFGS: 511 15:57:35 -1963.338058 0.285163 BFGS: 512 15:57:37 -1963.343287 0.277030 BFGS: 513 15:57:38 -1963.348375 0.268831 BFGS: 514 15:57:39 -1963.353320 0.260567 BFGS: 515 15:57:40 -1963.358120 0.252237 BFGS: 516 15:57:41 -1963.362773 0.243840 BFGS: 517 15:57:42 -1963.367277 0.235375 BFGS: 518 15:57:43 -1963.371630 0.226843 BFGS: 519 15:57:44 -1963.375829 0.218242 BFGS: 520 15:57:45 -1963.379873 0.209573 BFGS: 521 15:57:46 -1963.383760 0.200833 BFGS: 522 15:57:48 -1963.387486 0.192024 BFGS: 523 15:57:49 -1963.391050 0.183142 BFGS: 524 15:57:50 -1963.394451 0.174189 BFGS: 525 15:57:51 -1963.397684 0.165162 BFGS: 526 15:57:52 -1963.400748 0.156061 BFGS: 527 15:57:53 -1963.403642 0.146884 BFGS: 528 15:57:54 -1963.406361 0.137630 BFGS: 529 15:57:55 -1963.408905 0.128296 BFGS: 530 15:57:56 -1963.411270 0.118882 BFGS: 531 15:57:58 -1963.413455 0.109385 BFGS: 532 15:57:59 -1963.415456 0.099802 BFGS: 533 15:58:00 -1963.417271 0.090129 BFGS: 534 15:58:02 -1963.418898 0.080363 BFGS: 535 15:58:04 -1963.420333 0.070498 BFGS: 536 15:58:05 -1963.421574 0.060527 BFGS: 537 15:58:07 -1963.422618 0.051435 BFGS: 538 15:58:09 -1963.423463 0.042620 BFGS: 539 15:58:10 -1963.424104 0.033468 BFGS: 540 15:58:11 -1963.424538 0.023863 BFGS: 541 15:58:12 -1963.424762 0.013537 BFGS: 542 15:58:13 -1963.424795 0.007336 BFGS: 543 15:58:14 -1963.424798 0.006153 BFGS: 544 15:58:16 -1963.424809 0.001290 BFGS: 545 15:58:16 -1963.424809 0.000773 BFGS: 546 15:58:17 -1963.424810 0.000732 BFGS: 547 15:58:18 -1963.424810 0.000457 BFGS: 548 15:58:19 -1963.424810 0.000089 BFGS: 549 15:58:20 -1963.424810 0.000026 BFGS: 550 15:58:21 -1963.424810 0.000004 BFGS: 551 15:58:22 -1963.424810 0.000002 BFGS: 552 15:58:22 -1963.424810 0.000001 BFGS: 553 15:58:23 -1963.424810 0.000000 BFGS: 554 15:58:24 -1963.424810 0.000000 BFGS: 555 15:58:25 -1963.424810 0.000000 BFGS: 556 15:58:26 -1963.424810 0.000000 Minimization converged after 556 steps. Maximum force component: 7.006515507630309e-09 eV/Angstrom Maximum stress component: 1.4606733170541516e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.18892687e-02 7.46294457e-01] [0.00000000e+00 9.48110731e-01 7.46294457e-01] [2.31001241e-33 5.18892687e-02 2.53705543e-01] [1.78028277e-33 9.48110731e-01 2.53705543e-01] [7.46294457e-01 1.00000000e+00 5.18892687e-02] [7.46294457e-01 1.00000000e+00 9.48110731e-01] [2.53705543e-01 1.00000000e+00 5.18892687e-02] [2.53705543e-01 1.00000000e+00 9.48110731e-01] [5.18892687e-02 7.46294457e-01 0.00000000e+00] [9.48110731e-01 7.46294457e-01 0.00000000e+00] [5.18892687e-02 2.53705543e-01 2.44963592e-33] [9.48110731e-01 2.53705543e-01 5.92575924e-34] [0.00000000e+00 5.51889269e-01 2.46294457e-01] [0.00000000e+00 4.48110731e-01 2.46294457e-01] [1.99143621e-33 5.51889269e-01 7.53705543e-01] [1.71458046e-33 4.48110731e-01 7.53705543e-01] [7.46294457e-01 5.00000000e-01 5.51889269e-01] [7.46294457e-01 5.00000000e-01 4.48110731e-01] [2.53705543e-01 5.00000000e-01 5.51889269e-01] [2.53705543e-01 5.00000000e-01 4.48110731e-01] [5.18892687e-02 2.46294457e-01 5.00000000e-01] [9.48110731e-01 2.46294457e-01 5.00000000e-01] [5.18892687e-02 7.53705543e-01 5.00000000e-01] [9.48110731e-01 7.53705543e-01 5.00000000e-01] [5.00000000e-01 5.18892687e-02 2.46294457e-01] [5.00000000e-01 9.48110731e-01 2.46294457e-01] [5.00000000e-01 5.18892687e-02 7.53705543e-01] [5.00000000e-01 9.48110731e-01 7.53705543e-01] [2.46294457e-01 1.00000000e+00 5.51889269e-01] [2.46294457e-01 1.00000000e+00 4.48110731e-01] [7.53705543e-01 1.00000000e+00 5.51889269e-01] [7.53705543e-01 1.00000000e+00 4.48110731e-01] [5.51889269e-01 7.46294457e-01 5.00000000e-01] [4.48110731e-01 7.46294457e-01 5.00000000e-01] [5.51889269e-01 2.53705543e-01 5.00000000e-01] [4.48110731e-01 2.53705543e-01 5.00000000e-01] [5.00000000e-01 5.51889269e-01 7.46294457e-01] [5.00000000e-01 4.48110731e-01 7.46294457e-01] [5.00000000e-01 5.51889269e-01 2.53705543e-01] [5.00000000e-01 4.48110731e-01 2.53705543e-01] [2.46294457e-01 5.00000000e-01 5.18892687e-02] [2.46294457e-01 5.00000000e-01 9.48110731e-01] [7.53705543e-01 5.00000000e-01 5.18892687e-02] [7.53705543e-01 5.00000000e-01 9.48110731e-01] [5.51889269e-01 2.46294457e-01 0.00000000e+00] [4.48110731e-01 2.46294457e-01 0.00000000e+00] [5.51889269e-01 7.53705543e-01 2.40146052e-33] [4.48110731e-01 7.53705543e-01 1.48143637e-33] [6.04115575e-01 7.78941787e-01 5.84464769e-01] [3.95884425e-01 2.21058213e-01 5.84464769e-01] [3.95884425e-01 7.78941787e-01 4.15535231e-01] [6.04115575e-01 2.21058213e-01 4.15535231e-01] [5.84464769e-01 6.04115575e-01 7.78941787e-01] [5.84464769e-01 3.95884425e-01 2.21058213e-01] [4.15535231e-01 3.95884425e-01 7.78941787e-01] [4.15535231e-01 6.04115575e-01 2.21058213e-01] [7.78941787e-01 5.84464769e-01 6.04115575e-01] [2.21058213e-01 5.84464769e-01 3.95884425e-01] [7.78941787e-01 4.15535231e-01 3.95884425e-01] [2.21058213e-01 4.15535231e-01 6.04115575e-01] [6.04115575e-01 2.78941787e-01 8.44647694e-02] [3.95884425e-01 7.21058213e-01 8.44647694e-02] [3.95884425e-01 2.78941787e-01 9.15535231e-01] [6.04115575e-01 7.21058213e-01 9.15535231e-01] [5.84464769e-01 1.04115575e-01 2.78941787e-01] [5.84464769e-01 8.95884425e-01 7.21058213e-01] [4.15535231e-01 8.95884425e-01 2.78941787e-01] [4.15535231e-01 1.04115575e-01 7.21058213e-01] [7.78941787e-01 8.44647694e-02 1.04115575e-01] [2.21058213e-01 8.44647694e-02 8.95884425e-01] [7.78941787e-01 9.15535231e-01 8.95884425e-01] [2.21058213e-01 9.15535231e-01 1.04115575e-01] [1.04115575e-01 7.78941787e-01 8.44647694e-02] [8.95884425e-01 2.21058213e-01 8.44647694e-02] [8.95884425e-01 7.78941787e-01 9.15535231e-01] [1.04115575e-01 2.21058213e-01 9.15535231e-01] 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[-5.61563851e-10 -2.59491234e-10 1.01680843e-09] [ 5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [-1.01680843e-09 -5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 -5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 5.61563851e-10 -2.59491234e-10] [ 2.59491234e-10 -1.01680843e-09 -5.61563851e-10] [ 2.59491234e-10 1.01680843e-09 5.61563851e-10] [-2.59491234e-10 1.01680843e-09 -5.61563851e-10] [-2.59491234e-10 -1.01680843e-09 5.61563851e-10] [-5.61563851e-10 2.59491234e-10 -1.01680843e-09] [ 5.61563851e-10 2.59491234e-10 1.01680843e-09] [-5.61563851e-10 -2.59491234e-10 1.01680843e-09] [ 5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [ 1.01680843e-09 5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 -5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 -5.61563851e-10 2.59491234e-10] [-2.59491234e-10 1.01680843e-09 5.61563851e-10] [-2.59491234e-10 -1.01680843e-09 -5.61563851e-10] [ 2.59491234e-10 -1.01680843e-09 5.61563851e-10] [ 2.59491234e-10 1.01680843e-09 -5.61563851e-10] [ 5.61563851e-10 -2.59491234e-10 1.01680843e-09] [-5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [ 5.61563851e-10 2.59491234e-10 -1.01680843e-09] [-5.61563851e-10 2.59491234e-10 1.01680843e-09] [ 1.01680843e-09 5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 -5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 -5.61563851e-10 2.59491234e-10] [-2.59491234e-10 1.01680843e-09 5.61563851e-10] [-2.59491234e-10 -1.01680843e-09 -5.61563851e-10] [ 2.59491234e-10 -1.01680843e-09 5.61563851e-10] [ 2.59491234e-10 1.01680843e-09 -5.61563851e-10] [ 5.61563851e-10 -2.59491234e-10 1.01680843e-09] [-5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [ 5.61563851e-10 2.59491234e-10 -1.01680843e-09] [-5.61563851e-10 2.59491234e-10 1.01680843e-09] [ 1.01680843e-09 5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 -5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 -5.61563851e-10 2.59491234e-10] [-2.59491234e-10 1.01680843e-09 5.61563851e-10] [-2.59491234e-10 -1.01680843e-09 -5.61563851e-10] [ 2.59491234e-10 -1.01680843e-09 5.61563851e-10] [ 2.59491234e-10 1.01680843e-09 -5.61563851e-10] [ 5.61563851e-10 -2.59491234e-10 1.01680843e-09] [-5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [ 5.61563851e-10 2.59491234e-10 -1.01680843e-09] [-5.61563851e-10 2.59491234e-10 1.01680843e-09] [ 1.01680843e-09 5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 -5.61563851e-10 -2.59491234e-10] [-1.01680843e-09 5.61563851e-10 2.59491234e-10] [ 1.01680843e-09 -5.61563851e-10 2.59491234e-10] [-2.59491234e-10 1.01680843e-09 5.61563851e-10] [-2.59491234e-10 -1.01680843e-09 -5.61563851e-10] [ 2.59491234e-10 -1.01680843e-09 5.61563851e-10] [ 2.59491234e-10 1.01680843e-09 -5.61563851e-10] [ 5.61563851e-10 -2.59491234e-10 1.01680843e-09] [-5.61563851e-10 -2.59491234e-10 -1.01680843e-09] [ 5.61563851e-10 2.59491234e-10 -1.01680843e-09] [-5.61563851e-10 2.59491234e-10 1.01680843e-09] [ 1.27438517e-09 2.90057631e-10 7.00651551e-09] [-1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 2.90057631e-10 7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [-2.90057631e-10 -7.00651551e-09 1.27438517e-09] [ 1.27438517e-09 2.90057631e-10 7.00651551e-09] [-1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 2.90057631e-10 7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [-2.90057631e-10 -7.00651551e-09 1.27438517e-09] [ 1.27438517e-09 2.90057631e-10 7.00651551e-09] [-1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 2.90057631e-10 7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [-2.90057631e-10 -7.00651551e-09 1.27438517e-09] [ 1.27438517e-09 2.90057631e-10 7.00651551e-09] [-1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 2.90057631e-10 7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [-2.90057631e-10 -7.00651551e-09 1.27438517e-09] [-1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 7.00651551e-09] [-7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 1.27438517e-09] [ 2.90057631e-10 7.00651551e-09 -1.27438517e-09] [-1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 7.00651551e-09] [-7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 1.27438517e-09] [ 2.90057631e-10 7.00651551e-09 -1.27438517e-09] [-1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 7.00651551e-09] [-7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 1.27438517e-09] [ 2.90057631e-10 7.00651551e-09 -1.27438517e-09] [-1.27438517e-09 -2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 2.90057631e-10 -7.00651551e-09] [ 1.27438517e-09 -2.90057631e-10 7.00651551e-09] [-1.27438517e-09 2.90057631e-10 7.00651551e-09] [-7.00651551e-09 -1.27438517e-09 -2.90057631e-10] [-7.00651551e-09 1.27438517e-09 2.90057631e-10] [ 7.00651551e-09 1.27438517e-09 -2.90057631e-10] [ 7.00651551e-09 -1.27438517e-09 2.90057631e-10] [-2.90057631e-10 -7.00651551e-09 -1.27438517e-09] [ 2.90057631e-10 -7.00651551e-09 1.27438517e-09] [-2.90057631e-10 7.00651551e-09 1.27438517e-09] [ 2.90057631e-10 7.00651551e-09 -1.27438517e-09]] stress = [-1.46067332e-10 -1.46067332e-10 -1.46067332e-10 0.00000000e+00 0.00000000e+00 -2.89204117e-62] energy per atom = -8.072700670604707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0