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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 17:05:50 -1868.696256 10.977527 BFGS: 1 17:05:51 -1948.122162 5.442853 BFGS: 2 17:05:53 -1949.731087 8.010343 BFGS: 3 17:05:56 -1934.419587 6.366549 BFGS: 4 17:05:58 -1945.700493 6.286309 BFGS: 5 17:05:59 -1958.624737 4.005356 BFGS: 6 17:06:02 -1933.180293 14.067981 BFGS: 7 17:06:03 -1960.030089 2.737315 BFGS: 8 17:06:04 -1956.847685 5.551701 BFGS: 9 17:06:06 -1959.398257 3.622040 BFGS: 10 17:06:07 -1937.931610 9.139408 BFGS: 11 17:06:08 -1958.863335 3.929266 BFGS: 12 17:06:09 -1953.908520 4.045535 BFGS: 13 17:06:10 -1959.178314 4.083927 BFGS: 14 17:06:11 -1943.786464 9.258817 BFGS: 15 17:06:12 -1958.148196 3.825920 BFGS: 16 17:06:13 -1951.663045 3.613936 BFGS: 17 17:06:14 -1958.373399 4.215106 BFGS: 18 17:06:14 -1943.240069 8.138013 BFGS: 19 17:06:15 -1957.917259 3.431976 BFGS: 20 17:06:16 -1950.852666 3.750136 BFGS: 21 17:06:17 -1958.191784 4.057835 BFGS: 22 17:06:18 -1943.916800 6.738619 BFGS: 23 17:06:19 -1957.768416 3.453532 BFGS: 24 17:06:20 -1949.797883 4.543517 BFGS: 25 17:06:22 -1957.925280 3.926071 BFGS: 26 17:06:23 -1945.205169 6.081220 BFGS: 27 17:06:25 -1957.707715 3.509852 BFGS: 28 17:06:26 -1948.382715 4.898030 BFGS: 29 17:06:27 -1957.350670 3.792274 BFGS: 30 17:06:28 -1947.156010 5.388144 BFGS: 31 17:06:31 -1958.020175 3.663751 BFGS: 32 17:06:32 -1947.114675 5.225178 BFGS: 33 17:06:34 -1956.485490 3.671980 BFGS: 34 17:06:35 -1949.330055 4.699151 BFGS: 35 17:06:36 -1958.667875 3.801452 BFGS: 36 17:06:38 -1947.254001 5.272162 BFGS: 37 17:06:40 -1955.983997 3.746960 BFGS: 38 17:06:42 -1950.710872 4.244753 BFGS: 39 17:06:43 -1959.087532 3.739099 BFGS: 40 17:06:45 -1947.466996 5.283136 BFGS: 41 17:06:46 -1955.894533 3.774516 BFGS: 42 17:06:47 -1951.426853 4.002651 BFGS: 43 17:06:48 -1959.209097 3.687189 BFGS: 44 17:06:49 -1947.864321 5.253189 BFGS: 45 17:06:50 -1956.012564 3.772764 BFGS: 46 17:06:51 -1951.769210 3.961202 BFGS: 47 17:06:52 -1959.175793 3.708913 BFGS: 48 17:06:53 -1948.306827 5.202528 BFGS: 49 17:06:54 -1956.147983 3.764947 BFGS: 50 17:06:55 -1951.978300 3.938864 BFGS: 51 17:06:56 -1959.117212 3.740985 BFGS: 52 17:06:57 -1948.674030 5.160296 BFGS: 53 17:06:58 -1956.272304 3.757830 BFGS: 54 17:06:59 -1952.110356 3.928814 BFGS: 55 17:06:59 -1959.053441 3.771516 BFGS: 56 17:07:00 -1948.964421 5.132824 BFGS: 57 17:07:01 -1956.384902 3.752395 BFGS: 58 17:07:02 -1952.183706 3.929104 BFGS: 59 17:07:02 -1958.985231 3.800221 BFGS: 60 17:07:04 -1949.191074 5.121544 BFGS: 61 17:07:05 -1956.488728 3.748622 BFGS: 62 17:07:07 -1952.168839 3.945596 BFGS: 63 17:07:09 -1958.900301 3.832584 BFGS: 64 17:07:11 -1949.278048 5.217189 BFGS: 65 17:07:12 -1956.609523 3.730460 BFGS: 66 17:07:13 -1951.992497 4.068880 BFGS: 67 17:07:14 -1958.763035 3.893399 BFGS: 68 17:07:14 -1949.277406 5.348278 BFGS: 69 17:07:15 -1956.736103 3.708502 BFGS: 70 17:07:16 -1951.660944 4.232026 BFGS: 71 17:07:17 -1958.591579 3.960515 BFGS: 72 17:07:18 -1949.152266 5.521678 BFGS: 73 17:07:18 -1956.855288 3.686013 BFGS: 74 17:07:19 -1951.183879 4.424014 BFGS: 75 17:07:20 -1958.399031 4.026274 BFGS: 76 17:07:21 -1948.890596 5.739491 BFGS: 77 17:07:22 -1956.962029 3.664729 BFGS: 78 17:07:23 -1950.556505 4.637641 BFGS: 79 17:07:24 -1958.189590 4.089890 BFGS: 80 17:07:24 -1948.484058 5.999713 BFGS: 81 17:07:26 -1957.055804 3.644389 BFGS: 82 17:07:28 -1949.766014 4.867055 BFGS: 83 17:07:29 -1957.962847 4.152602 BFGS: 84 17:07:30 -1947.927244 6.295164 BFGS: 85 17:07:31 -1957.137961 3.623813 BFGS: 86 17:07:32 -1948.798470 5.105451 BFGS: 87 17:07:33 -1957.716662 4.215607 BFGS: 88 17:07:34 -1947.220913 6.611487 BFGS: 89 17:07:34 -1957.209970 3.601411 BFGS: 90 17:07:35 -1947.646936 5.345138 BFGS: 91 17:07:36 -1957.449630 4.279389 BFGS: 92 17:07:38 -1946.375543 6.927136 BFGS: 93 17:07:39 -1957.271172 3.591531 BFGS: 94 17:07:40 -1946.322193 5.579018 BFGS: 95 17:07:41 -1957.164202 4.343726 BFGS: 96 17:07:42 -1945.411630 7.217064 BFGS: 97 17:07:42 -1957.316083 3.594774 BFGS: 98 17:07:43 -1944.864082 5.802120 BFGS: 99 17:07:43 -1956.869694 4.408101 BFGS: 100 17:07:44 -1944.354676 7.459482 BFGS: 101 17:07:45 -1957.332856 3.597384 BFGS: 102 17:07:46 -1943.348277 6.011139 BFGS: 103 17:07:48 -1956.582736 4.472101 BFGS: 104 17:07:50 -1943.229070 7.641445 BFGS: 105 17:07:53 -1957.305579 3.595110 BFGS: 106 17:07:56 -1943.943498 5.914024 BFGS: 107 17:07:57 -1956.640709 4.575943 BFGS: 108 17:07:58 -1941.615341 7.789555 BFGS: 109 17:07:59 -1956.900513 3.626525 BFGS: 110 17:08:00 -1944.440618 5.821445 BFGS: 111 17:08:02 -1956.758453 4.667124 BFGS: 112 17:08:03 -1940.098887 7.830434 BFGS: 113 17:08:04 -1956.477140 3.764639 BFGS: 114 17:08:05 -1944.262445 5.817219 BFGS: 115 17:08:07 -1956.721523 4.720089 BFGS: 116 17:08:09 -1939.054378 7.784926 BFGS: 117 17:08:13 -1956.261250 3.817737 BFGS: 118 17:08:17 -1944.507598 5.739993 BFGS: 119 17:08:18 -1956.701897 4.742090 BFGS: 120 17:08:20 -1938.182035 7.699214 BFGS: 121 17:08:22 -1956.083731 3.863281 BFGS: 122 17:08:25 -1944.506614 5.698125 BFGS: 123 17:08:28 -1956.608683 4.743688 BFGS: 124 17:08:30 -1937.575613 7.596202 BFGS: 125 17:08:31 -1956.004498 3.864668 BFGS: 126 17:08:32 -1944.822717 5.603327 BFGS: 127 17:08:33 -1956.569028 4.720342 BFGS: 128 17:08:35 -1937.018136 7.482737 BFGS: 129 17:08:37 -1955.921093 3.875762 BFGS: 130 17:08:38 -1944.837731 5.558185 BFGS: 131 17:08:39 -1956.458707 4.693183 BFGS: 132 17:08:40 -1936.646003 7.375066 BFGS: 133 17:08:41 -1955.902814 3.853031 BFGS: 134 17:08:42 -1945.231665 5.448646 BFGS: 135 17:08:44 -1956.438659 4.640617 BFGS: 136 17:08:49 -1936.229750 7.261309 BFGS: 137 17:08:51 -1955.850392 3.856334 BFGS: 138 17:08:53 -1945.145849 5.422728 BFGS: 139 17:08:54 -1956.304071 4.605158 BFGS: 140 17:08:54 -1936.000439 7.165813 BFGS: 141 17:08:55 -1955.862026 3.820236 BFGS: 142 17:08:57 -1945.643974 5.294790 BFGS: 143 17:08:57 -1956.322757 4.531288 BFGS: 144 17:08:58 -1935.626632 7.057162 BFGS: 145 17:08:59 -1955.808065 3.831810 BFGS: 146 17:08:59 -1945.321281 5.313996 BFGS: 147 17:09:00 -1956.131029 4.507071 BFGS: 148 17:09:01 -1935.514065 6.981599 BFGS: 149 17:09:01 -1955.842157 3.781516 BFGS: 150 17:09:02 -1946.033356 5.149200 BFGS: 151 17:09:03 -1956.223332 4.406118 BFGS: 152 17:09:04 -1935.098415 6.874100 BFGS: 153 17:09:04 -1955.763927 3.816085 BFGS: 154 17:09:05 -1945.258972 5.253109 BFGS: 155 17:09:07 -1955.911710 4.417688 BFGS: 156 17:09:08 -1935.131321 6.826296 BFGS: 157 17:09:10 -1955.832713 3.737998 BFGS: 158 17:09:11 -1946.462364 5.004394 BFGS: 159 17:09:12 -1956.161225 4.259892 BFGS: 160 17:09:13 -1934.566433 6.707225 BFGS: 161 17:09:14 -1955.708441 3.814996 BFGS: 162 17:09:15 -1944.852352 5.260201 BFGS: 163 17:09:17 -1955.615163 4.349740 BFGS: 164 17:09:18 -1934.840426 6.700531 BFGS: 165 17:09:20 -1955.841965 3.680823 BFGS: 166 17:09:22 -1947.074386 4.843262 BFGS: 167 17:09:25 -1956.183636 4.067619 BFGS: 168 17:09:26 -1933.988080 6.546297 BFGS: 169 17:09:28 -1955.663343 3.816446 BFGS: 170 17:09:30 -1944.189255 5.318175 BFGS: 171 17:09:32 -1955.269094 4.297953 BFGS: 172 17:09:35 -1934.617209 6.596717 BFGS: 173 17:09:37 -1955.869673 3.612866 BFGS: 174 17:09:40 -1947.794358 4.692317 BFGS: 175 17:09:41 -1956.267344 4.181371 BFGS: 176 17:09:45 -1933.465024 6.391074 BFGS: 177 17:09:47 -1955.702500 3.766920 BFGS: 178 17:09:48 -1944.246158 5.247545 BFGS: 179 17:09:50 -1955.138527 4.205494 BFGS: 180 17:09:52 -1934.238530 6.480294 BFGS: 181 17:09:54 -1955.812563 3.632831 BFGS: 182 17:09:56 -1947.255206 4.725172 BFGS: 183 17:09:58 -1955.949663 4.178190 BFGS: 184 17:09:59 -1933.190396 6.311371 BFGS: 185 17:10:00 -1955.636026 3.788651 BFGS: 186 17:10:02 -1943.713074 5.284437 BFGS: 187 17:10:04 -1954.841936 4.152066 BFGS: 188 17:10:05 -1933.892341 6.396854 BFGS: 189 17:10:07 -1955.799484 3.604981 BFGS: 190 17:10:08 -1947.330085 4.672866 BFGS: 191 17:10:10 -1955.849146 4.239372 BFGS: 192 17:10:11 -1932.691340 6.212775 BFGS: 193 17:10:12 -1955.609954 3.788179 BFGS: 194 17:10:13 -1943.158328 5.324300 BFGS: 195 17:10:15 -1954.576472 4.099294 BFGS: 196 17:10:16 -1933.495338 6.321526 BFGS: 197 17:10:17 -1955.770456 3.601461 BFGS: 198 17:10:17 -1947.052131 4.666724 BFGS: 199 17:10:19 -1955.644076 4.257692 BFGS: 200 17:10:21 -1932.196994 6.141819 BFGS: 201 17:10:21 -1955.530918 3.835098 BFGS: 202 17:10:22 -1941.767778 5.506216 BFGS: 203 17:10:23 -1954.115129 4.093476 BFGS: 204 17:10:25 -1933.220839 6.277457 BFGS: 205 17:10:27 -1955.828258 3.514520 BFGS: 206 17:10:28 -1947.918101 4.508046 BFGS: 207 17:10:29 -1955.814195 4.432236 BFGS: 208 17:10:32 -1934.747205 6.179929 BFGS: 209 17:10:34 -1956.191773 3.409267 BFGS: 210 17:10:35 -1951.993118 4.253779 BFGS: 211 17:10:37 -1956.819613 4.860872 BFGS: 212 17:10:38 -1956.733203 3.624821 BFGS: 213 17:10:39 -1957.288195 4.494149 BFGS: 214 17:10:40 -1957.427122 4.412898 BFGS: 215 17:10:41 -1957.386685 3.417668 BFGS: 216 17:10:42 -1958.339654 2.970184 BFGS: 217 17:10:43 -1958.464856 2.370280 BFGS: 218 17:10:44 -1958.484944 1.915126 BFGS: 219 17:10:45 -1958.493491 1.949745 BFGS: 220 17:10:46 -1958.509721 2.090185 BFGS: 221 17:10:48 -1958.515572 2.139738 BFGS: 222 17:10:49 -1958.535315 2.293199 BFGS: 223 17:10:50 -1958.553227 2.371363 BFGS: 224 17:10:51 -1958.581762 2.413676 BFGS: 225 17:10:51 -1958.611921 2.416448 BFGS: 226 17:10:52 -1958.644140 2.403277 BFGS: 227 17:10:54 -1958.677992 2.383656 BFGS: 228 17:10:55 -1958.713056 2.361247 BFGS: 229 17:10:58 -1958.749012 2.337599 BFGS: 230 17:10:58 -1958.785633 2.313434 BFGS: 231 17:10:59 -1958.822756 2.289111 BFGS: 232 17:11:00 -1958.860266 2.264815 BFGS: 233 17:11:00 -1958.898079 2.240640 BFGS: 234 17:11:01 -1958.936134 2.216632 BFGS: 235 17:11:01 -1958.974385 2.192808 BFGS: 236 17:11:02 -1959.012796 2.169175 BFGS: 237 17:11:03 -1959.051339 2.145726 BFGS: 238 17:11:08 -1959.089989 2.122453 BFGS: 239 17:11:09 -1959.128726 2.099347 BFGS: 240 17:11:09 -1959.167530 2.076396 BFGS: 241 17:11:10 -1959.206386 2.053589 BFGS: 242 17:11:11 -1959.245275 2.030914 BFGS: 243 17:11:11 -1959.284184 2.008363 BFGS: 244 17:11:12 -1959.323098 1.985925 BFGS: 245 17:11:12 -1959.362002 1.963591 BFGS: 246 17:11:13 -1959.400883 1.941353 BFGS: 247 17:11:14 -1959.439727 1.919204 BFGS: 248 17:11:14 -1959.478522 1.897136 BFGS: 249 17:11:15 -1959.517255 1.875144 BFGS: 250 17:11:16 -1959.555913 1.853220 BFGS: 251 17:11:17 -1959.594485 1.831360 BFGS: 252 17:11:19 -1959.632959 1.809557 BFGS: 253 17:11:19 -1959.671324 1.787808 BFGS: 254 17:11:20 -1959.709568 1.766108 BFGS: 255 17:11:20 -1959.747681 1.744453 BFGS: 256 17:11:21 -1959.785653 1.722838 BFGS: 257 17:11:22 -1959.823473 1.701260 BFGS: 258 17:11:23 -1959.861132 1.679716 BFGS: 259 17:11:23 -1959.898620 1.658203 BFGS: 260 17:11:24 -1959.935929 1.636717 BFGS: 261 17:11:25 -1959.973049 1.615255 BFGS: 262 17:11:25 -1960.009972 1.593816 BFGS: 263 17:11:26 -1960.046691 1.572396 BFGS: 264 17:11:26 -1960.083198 1.550994 BFGS: 265 17:11:27 -1960.119484 1.529607 BFGS: 266 17:11:27 -1960.155544 1.508233 BFGS: 267 17:11:28 -1960.191370 1.486870 BFGS: 268 17:11:29 -1960.226955 1.465517 BFGS: 269 17:11:29 -1960.262295 1.444172 BFGS: 270 17:11:30 -1960.297381 1.422833 BFGS: 271 17:11:30 -1960.332210 1.401499 BFGS: 272 17:11:31 -1960.366775 1.380169 BFGS: 273 17:11:32 -1960.401071 1.358841 BFGS: 274 17:11:32 -1960.435094 1.337514 BFGS: 275 17:11:33 -1960.468838 1.316188 BFGS: 276 17:11:34 -1960.502300 1.294860 BFGS: 277 17:11:34 -1960.535474 1.273530 BFGS: 278 17:11:35 -1960.568357 1.252198 BFGS: 279 17:11:36 -1960.600945 1.230862 BFGS: 280 17:11:37 -1960.633234 1.209522 BFGS: 281 17:11:37 -1960.665220 1.188177 BFGS: 282 17:11:38 -1960.696901 1.166826 BFGS: 283 17:11:38 -1960.728272 1.145469 BFGS: 284 17:11:39 -1960.759332 1.124106 BFGS: 285 17:11:39 -1960.790076 1.102734 BFGS: 286 17:11:40 -1960.820503 1.081355 BFGS: 287 17:11:40 -1960.850609 1.059968 BFGS: 288 17:11:41 -1960.880392 1.038573 BFGS: 289 17:11:42 -1960.909849 1.017168 BFGS: 290 17:11:42 -1960.938978 0.995754 BFGS: 291 17:11:43 -1960.967777 0.974331 BFGS: 292 17:11:43 -1960.996244 0.952897 BFGS: 293 17:11:44 -1961.024376 0.931454 BFGS: 294 17:11:44 -1961.052172 0.910001 BFGS: 295 17:11:45 -1961.079629 0.888537 BFGS: 296 17:11:46 -1961.106747 0.867063 BFGS: 297 17:11:47 -1961.133522 0.845577 BFGS: 298 17:11:47 -1961.159954 0.824082 BFGS: 299 17:11:48 -1961.186041 0.802575 BFGS: 300 17:11:48 -1961.211782 0.781057 BFGS: 301 17:11:49 -1961.237173 0.759529 BFGS: 302 17:11:49 -1961.262216 0.737989 BFGS: 303 17:11:50 -1961.286907 0.716438 BFGS: 304 17:11:51 -1961.311246 0.694876 BFGS: 305 17:11:51 -1961.335231 0.673304 BFGS: 306 17:11:52 -1961.358861 0.651720 BFGS: 307 17:11:52 -1961.382135 0.630126 BFGS: 308 17:11:53 -1961.405051 0.608520 BFGS: 309 17:11:53 -1961.427609 0.586904 BFGS: 310 17:11:54 -1961.449807 0.565277 BFGS: 311 17:11:55 -1961.471645 0.543640 BFGS: 312 17:11:56 -1961.493120 0.521992 BFGS: 313 17:11:56 -1961.514233 0.500334 BFGS: 314 17:11:57 -1961.534982 0.478665 BFGS: 315 17:11:58 -1961.555367 0.456987 BFGS: 316 17:11:58 -1961.575385 0.435299 BFGS: 317 17:11:59 -1961.595037 0.413601 BFGS: 318 17:12:00 -1961.614322 0.391894 BFGS: 319 17:12:01 -1961.633238 0.370177 BFGS: 320 17:12:01 -1961.651784 0.348452 BFGS: 321 17:12:02 -1961.669961 0.326718 BFGS: 322 17:12:03 -1961.687767 0.304975 BFGS: 323 17:12:03 -1961.705202 0.283225 BFGS: 324 17:12:04 -1961.722263 0.261466 BFGS: 325 17:12:04 -1961.738952 0.239700 BFGS: 326 17:12:06 -1961.755267 0.217927 BFGS: 327 17:12:06 -1961.771207 0.196148 BFGS: 328 17:12:07 -1961.786773 0.174362 BFGS: 329 17:12:08 -1961.801962 0.152572 BFGS: 330 17:12:08 -1961.816774 0.130777 BFGS: 331 17:12:09 -1961.831210 0.108979 BFGS: 332 17:12:10 -1961.845267 0.096406 BFGS: 333 17:12:10 -1961.858947 0.096411 BFGS: 334 17:12:11 -1961.872247 0.096422 BFGS: 335 17:12:12 -1961.885168 0.096439 BFGS: 336 17:12:12 -1961.897708 0.096463 BFGS: 337 17:12:13 -1961.909868 0.096494 BFGS: 338 17:12:13 -1961.921648 0.096532 BFGS: 339 17:12:14 -1961.933045 0.096577 BFGS: 340 17:12:15 -1961.944061 0.097055 BFGS: 341 17:12:15 -1961.954694 0.109482 BFGS: 342 17:12:16 -1961.964944 0.131315 BFGS: 343 17:12:17 -1961.974811 0.153151 BFGS: 344 17:12:17 -1961.984295 0.174987 BFGS: 345 17:12:18 -1961.993395 0.196824 BFGS: 346 17:12:19 -1962.002111 0.218658 BFGS: 347 17:12:20 -1962.010443 0.240490 BFGS: 348 17:12:20 -1962.018390 0.262319 BFGS: 349 17:12:21 -1962.025953 0.284142 BFGS: 350 17:12:22 -1962.033131 0.305958 BFGS: 351 17:12:23 -1962.039924 0.327768 BFGS: 352 17:12:24 -1962.046333 0.349568 BFGS: 353 17:12:25 -1962.052357 0.371358 BFGS: 354 17:12:26 -1962.057997 0.393135 BFGS: 355 17:12:26 -1962.063253 0.414898 BFGS: 356 17:12:27 -1962.068125 0.436645 BFGS: 357 17:12:27 -1962.072614 0.458374 BFGS: 358 17:12:28 -1962.076721 0.480081 BFGS: 359 17:12:29 -1962.080447 0.501763 BFGS: 360 17:12:29 -1962.083793 0.523416 BFGS: 361 17:12:29 -1962.086760 0.545036 BFGS: 362 17:12:30 -1962.089351 0.566616 BFGS: 363 17:12:31 -1962.091569 0.588150 BFGS: 364 17:12:31 -1962.093417 0.609627 BFGS: 365 17:12:32 -1962.094900 0.631035 BFGS: 366 17:12:33 -1962.096028 0.652355 BFGS: 367 17:12:33 -1962.096811 0.673560 BFGS: 368 17:12:34 -1962.097277 0.694611 BFGS: 369 17:12:35 -1962.097471 0.710392 BFGS: 370 17:12:35 -1962.097546 0.717955 BFGS: 371 17:12:36 -1962.097610 0.730177 BFGS: 372 17:12:37 -1962.097641 0.734074 BFGS: 373 17:12:38 -1962.097810 0.749154 BFGS: 374 17:12:38 -1962.098021 0.760089 BFGS: 375 17:12:39 -1962.098309 0.764428 BFGS: 376 17:12:40 -1962.098545 0.757249 BFGS: 377 17:12:42 -1962.098770 0.744468 BFGS: 378 17:12:43 -1962.099090 0.729241 BFGS: 379 17:12:44 -1962.099730 0.710915 BFGS: 380 17:12:45 -1962.101079 0.692785 BFGS: 381 17:12:45 -1962.103973 0.681519 BFGS: 382 17:12:46 -1962.110140 0.688161 BFGS: 383 17:12:46 -1962.115373 0.701270 BFGS: 384 17:12:47 -1962.121165 0.714324 BFGS: 385 17:12:49 -1962.127609 0.726143 BFGS: 386 17:12:52 -1962.134652 0.736543 BFGS: 387 17:12:53 -1962.142212 0.745605 BFGS: 388 17:12:55 -1962.150216 0.753479 BFGS: 389 17:12:56 -1962.158597 0.760320 BFGS: 390 17:12:56 -1962.167304 0.766267 BFGS: 391 17:12:57 -1962.176293 0.771438 BFGS: 392 17:12:58 -1962.185530 0.775930 BFGS: 393 17:12:59 -1962.194985 0.779823 BFGS: 394 17:12:59 -1962.204634 0.783184 BFGS: 395 17:13:00 -1962.214456 0.786069 BFGS: 396 17:13:00 -1962.224436 0.788523 BFGS: 397 17:13:01 -1962.234557 0.790586 BFGS: 398 17:13:01 -1962.244807 0.792293 BFGS: 399 17:13:02 -1962.255175 0.793671 BFGS: 400 17:13:02 -1962.265649 0.794746 BFGS: 401 17:13:05 -1962.276221 0.795541 BFGS: 402 17:13:07 -1962.286883 0.796074 BFGS: 403 17:13:08 -1962.297627 0.796362 BFGS: 404 17:13:08 -1962.308446 0.796422 BFGS: 405 17:13:09 -1962.319333 0.796268 BFGS: 406 17:13:09 -1962.330283 0.795911 BFGS: 407 17:13:10 -1962.341290 0.795363 BFGS: 408 17:13:10 -1962.352349 0.794635 BFGS: 409 17:13:11 -1962.363455 0.793736 BFGS: 410 17:13:13 -1962.374603 0.792674 BFGS: 411 17:13:16 -1962.385789 0.791459 BFGS: 412 17:13:17 -1962.397010 0.790096 BFGS: 413 17:13:18 -1962.408260 0.788594 BFGS: 414 17:13:19 -1962.419537 0.786957 BFGS: 415 17:13:20 -1962.430837 0.785193 BFGS: 416 17:13:20 -1962.442157 0.783306 BFGS: 417 17:13:21 -1962.453493 0.781301 BFGS: 418 17:13:21 -1962.464843 0.779184 BFGS: 419 17:13:22 -1962.476204 0.776957 BFGS: 420 17:13:23 -1962.487572 0.774626 BFGS: 421 17:13:24 -1962.498946 0.772195 BFGS: 422 17:13:25 -1962.510322 0.769665 BFGS: 423 17:13:25 -1962.521699 0.767042 BFGS: 424 17:13:26 -1962.533074 0.764327 BFGS: 425 17:13:27 -1962.544444 0.761525 BFGS: 426 17:13:28 -1962.555808 0.758636 BFGS: 427 17:13:29 -1962.567164 0.755664 BFGS: 428 17:13:31 -1962.578509 0.752611 BFGS: 429 17:13:32 -1962.589842 0.749479 BFGS: 430 17:13:33 -1962.601160 0.746270 BFGS: 431 17:13:34 -1962.612462 0.742986 BFGS: 432 17:13:35 -1962.623747 0.739628 BFGS: 433 17:13:37 -1962.635012 0.736198 BFGS: 434 17:13:38 -1962.646255 0.732698 BFGS: 435 17:13:38 -1962.657476 0.729129 BFGS: 436 17:13:40 -1962.668672 0.725491 BFGS: 437 17:13:40 -1962.679842 0.721787 BFGS: 438 17:13:42 -1962.690985 0.718018 BFGS: 439 17:13:42 -1962.702098 0.714183 BFGS: 440 17:13:43 -1962.713182 0.710285 BFGS: 441 17:13:44 -1962.724233 0.706324 BFGS: 442 17:13:45 -1962.735251 0.702300 BFGS: 443 17:13:46 -1962.746234 0.698215 BFGS: 444 17:13:46 -1962.757181 0.694070 BFGS: 445 17:13:47 -1962.768091 0.689864 BFGS: 446 17:13:48 -1962.778962 0.685598 BFGS: 447 17:13:49 -1962.789793 0.681273 BFGS: 448 17:13:49 -1962.800582 0.676889 BFGS: 449 17:13:51 -1962.811329 0.672447 BFGS: 450 17:13:52 -1962.822032 0.667947 BFGS: 451 17:13:53 -1962.832689 0.663389 BFGS: 452 17:13:53 -1962.843300 0.658773 BFGS: 453 17:13:54 -1962.853863 0.654101 BFGS: 454 17:13:55 -1962.864377 0.649371 BFGS: 455 17:13:56 -1962.874841 0.644585 BFGS: 456 17:13:57 -1962.885253 0.639742 BFGS: 457 17:13:58 -1962.895612 0.634843 BFGS: 458 17:13:59 -1962.905916 0.629888 BFGS: 459 17:14:00 -1962.916166 0.624876 BFGS: 460 17:14:01 -1962.926358 0.619808 BFGS: 461 17:14:02 -1962.936492 0.614684 BFGS: 462 17:14:03 -1962.946568 0.609505 BFGS: 463 17:14:04 -1962.956582 0.604269 BFGS: 464 17:14:04 -1962.966534 0.598977 BFGS: 465 17:14:05 -1962.976424 0.593630 BFGS: 466 17:14:06 -1962.986248 0.588226 BFGS: 467 17:14:07 -1962.996007 0.582766 BFGS: 468 17:14:07 -1963.005699 0.577250 BFGS: 469 17:14:08 -1963.015322 0.571679 BFGS: 470 17:14:09 -1963.024875 0.566051 BFGS: 471 17:14:09 -1963.034356 0.560366 BFGS: 472 17:14:10 -1963.043766 0.554626 BFGS: 473 17:14:11 -1963.053101 0.548829 BFGS: 474 17:14:11 -1963.062361 0.542976 BFGS: 475 17:14:12 -1963.071544 0.537066 BFGS: 476 17:14:13 -1963.080649 0.531099 BFGS: 477 17:14:14 -1963.089674 0.525075 BFGS: 478 17:14:15 -1963.098618 0.518994 BFGS: 479 17:14:15 -1963.107479 0.512857 BFGS: 480 17:14:16 -1963.116257 0.506662 BFGS: 481 17:14:17 -1963.124949 0.500409 BFGS: 482 17:14:17 -1963.133554 0.494099 BFGS: 483 17:14:18 -1963.142071 0.487732 BFGS: 484 17:14:18 -1963.150498 0.481306 BFGS: 485 17:14:19 -1963.158833 0.474823 BFGS: 486 17:14:20 -1963.167075 0.468281 BFGS: 487 17:14:20 -1963.175223 0.461681 BFGS: 488 17:14:21 -1963.183275 0.455022 BFGS: 489 17:14:22 -1963.191228 0.448305 BFGS: 490 17:14:23 -1963.199083 0.441528 BFGS: 491 17:14:24 -1963.206836 0.434693 BFGS: 492 17:14:25 -1963.214487 0.427798 BFGS: 493 17:14:25 -1963.222033 0.420843 BFGS: 494 17:14:26 -1963.229474 0.413829 BFGS: 495 17:14:27 -1963.236806 0.406755 BFGS: 496 17:14:27 -1963.244030 0.399621 BFGS: 497 17:14:28 -1963.251142 0.392426 BFGS: 498 17:14:28 -1963.258142 0.385170 BFGS: 499 17:14:30 -1963.265027 0.377854 BFGS: 500 17:14:30 -1963.271796 0.370476 BFGS: 501 17:14:31 -1963.278447 0.363037 BFGS: 502 17:14:31 -1963.284978 0.355536 BFGS: 503 17:14:32 -1963.291387 0.347974 BFGS: 504 17:14:32 -1963.297673 0.340349 BFGS: 505 17:14:33 -1963.303833 0.332661 BFGS: 506 17:14:34 -1963.309866 0.324911 BFGS: 507 17:14:35 -1963.315770 0.317098 BFGS: 508 17:14:35 -1963.321543 0.309221 BFGS: 509 17:14:36 -1963.327183 0.301280 BFGS: 510 17:14:37 -1963.332687 0.293275 BFGS: 511 17:14:38 -1963.338055 0.285206 BFGS: 512 17:14:39 -1963.343284 0.277071 BFGS: 513 17:14:40 -1963.348373 0.268872 BFGS: 514 17:14:40 -1963.353318 0.260606 BFGS: 515 17:14:41 -1963.358118 0.252275 BFGS: 516 17:14:42 -1963.362772 0.243876 BFGS: 517 17:14:42 -1963.367276 0.235411 BFGS: 518 17:14:43 -1963.371629 0.226877 BFGS: 519 17:14:43 -1963.375828 0.218275 BFGS: 520 17:14:44 -1963.379872 0.209605 BFGS: 521 17:14:44 -1963.383759 0.200864 BFGS: 522 17:14:45 -1963.387485 0.192053 BFGS: 523 17:14:46 -1963.391050 0.183170 BFGS: 524 17:14:47 -1963.394450 0.174216 BFGS: 525 17:14:47 -1963.397683 0.165187 BFGS: 526 17:14:48 -1963.400748 0.156085 BFGS: 527 17:14:49 -1963.403641 0.146906 BFGS: 528 17:14:50 -1963.406361 0.137651 BFGS: 529 17:14:51 -1963.408905 0.128316 BFGS: 530 17:14:51 -1963.411270 0.118900 BFGS: 531 17:14:52 -1963.413455 0.109402 BFGS: 532 17:14:53 -1963.415456 0.099817 BFGS: 533 17:14:54 -1963.417271 0.090142 BFGS: 534 17:14:55 -1963.418898 0.080375 BFGS: 535 17:14:55 -1963.420333 0.070508 BFGS: 536 17:14:56 -1963.421574 0.060536 BFGS: 537 17:14:57 -1963.422618 0.051430 BFGS: 538 17:14:57 -1963.423463 0.042616 BFGS: 539 17:14:58 -1963.424104 0.033464 BFGS: 540 17:14:59 -1963.424538 0.023859 BFGS: 541 17:14:59 -1963.424762 0.013533 BFGS: 542 17:15:00 -1963.424795 0.007336 BFGS: 543 17:15:01 -1963.424798 0.006152 BFGS: 544 17:15:02 -1963.424809 0.001290 BFGS: 545 17:15:02 -1963.424809 0.000773 BFGS: 546 17:15:03 -1963.424810 0.000733 BFGS: 547 17:15:03 -1963.424810 0.000457 BFGS: 548 17:15:04 -1963.424810 0.000089 BFGS: 549 17:15:05 -1963.424810 0.000026 BFGS: 550 17:15:06 -1963.424810 0.000004 BFGS: 551 17:15:06 -1963.424810 0.000002 BFGS: 552 17:15:07 -1963.424810 0.000001 BFGS: 553 17:15:08 -1963.424810 0.000000 BFGS: 554 17:15:08 -1963.424810 0.000000 BFGS: 555 17:15:09 -1963.424810 0.000000 BFGS: 556 17:15:10 -1963.424810 0.000000 Minimization converged after 556 steps. Maximum force component: 7.013221692176535e-09 eV/Angstrom Maximum stress component: 1.4574314795734407e-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 = [[1.78842626e-34 5.18892687e-02 7.46294457e-01] [0.00000000e+00 9.48110731e-01 7.46294457e-01] [0.00000000e+00 5.18892687e-02 2.53705543e-01] [0.00000000e+00 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 2.13561645e-34] [9.48110731e-01 7.46294457e-01 0.00000000e+00] [5.18892687e-02 2.53705543e-01 0.00000000e+00] [9.48110731e-01 2.53705543e-01 0.00000000e+00] [7.27321880e-34 5.51889269e-01 2.46294457e-01] [0.00000000e+00 4.48110731e-01 2.46294457e-01] [0.00000000e+00 5.51889269e-01 7.53705543e-01] [0.00000000e+00 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 0.00000000e+00] [4.48110731e-01 7.53705543e-01 0.00000000e+00] [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] [8.44647694e-02 6.04115575e-01 2.78941787e-01] [8.44647694e-02 3.95884425e-01 7.21058213e-01] [9.15535231e-01 3.95884425e-01 2.78941787e-01] [9.15535231e-01 6.04115575e-01 7.21058213e-01] [2.78941787e-01 5.84464769e-01 1.04115575e-01] [7.21058213e-01 5.84464769e-01 8.95884425e-01] [2.78941787e-01 4.15535231e-01 8.95884425e-01] [7.21058213e-01 4.15535231e-01 1.04115575e-01] [1.04115575e-01 2.78941787e-01 5.84464769e-01] [8.95884425e-01 7.21058213e-01 5.84464769e-01] [8.95884425e-01 2.78941787e-01 4.15535231e-01] [1.04115575e-01 7.21058213e-01 4.15535231e-01] [8.44647694e-02 1.04115575e-01 7.78941787e-01] [8.44647694e-02 8.95884425e-01 2.21058213e-01] [9.15535231e-01 8.95884425e-01 7.78941787e-01] [9.15535231e-01 1.04115575e-01 2.21058213e-01] [2.78941787e-01 8.44647694e-02 6.04115575e-01] [7.21058213e-01 8.44647694e-02 3.95884425e-01] [2.78941787e-01 9.15535231e-01 3.95884425e-01] [7.21058213e-01 9.15535231e-01 6.04115575e-01] [3.95884425e-01 2.21058213e-01 4.15535231e-01] [6.04115575e-01 7.78941787e-01 4.15535231e-01] [6.04115575e-01 2.21058213e-01 5.84464769e-01] [3.95884425e-01 7.78941787e-01 5.84464769e-01] [4.15535231e-01 3.95884425e-01 2.21058213e-01] [4.15535231e-01 6.04115575e-01 7.78941787e-01] [5.84464769e-01 6.04115575e-01 2.21058213e-01] [5.84464769e-01 3.95884425e-01 7.78941787e-01] [2.21058213e-01 4.15535231e-01 3.95884425e-01] [7.78941787e-01 4.15535231e-01 6.04115575e-01] [2.21058213e-01 5.84464769e-01 6.04115575e-01] [7.78941787e-01 5.84464769e-01 3.95884425e-01] [3.95884425e-01 7.21058213e-01 9.15535231e-01] [6.04115575e-01 2.78941787e-01 9.15535231e-01] [6.04115575e-01 7.21058213e-01 8.44647694e-02] [3.95884425e-01 2.78941787e-01 8.44647694e-02] [4.15535231e-01 8.95884425e-01 7.21058213e-01] [4.15535231e-01 1.04115575e-01 2.78941787e-01] [5.84464769e-01 1.04115575e-01 7.21058213e-01] [5.84464769e-01 8.95884425e-01 2.78941787e-01] [2.21058213e-01 9.15535231e-01 8.95884425e-01] [7.78941787e-01 9.15535231e-01 1.04115575e-01] [2.21058213e-01 8.44647694e-02 1.04115575e-01] [7.78941787e-01 8.44647694e-02 8.95884425e-01] [8.95884425e-01 2.21058213e-01 9.15535231e-01] [1.04115575e-01 7.78941787e-01 9.15535231e-01] [1.04115575e-01 2.21058213e-01 8.44647694e-02] [8.95884425e-01 7.78941787e-01 8.44647694e-02] [9.15535231e-01 3.95884425e-01 7.21058213e-01] [9.15535231e-01 6.04115575e-01 2.78941787e-01] [8.44647694e-02 6.04115575e-01 7.21058213e-01] [8.44647694e-02 3.95884425e-01 2.78941787e-01] [7.21058213e-01 4.15535231e-01 8.95884425e-01] [2.78941787e-01 4.15535231e-01 1.04115575e-01] [7.21058213e-01 5.84464769e-01 1.04115575e-01] [2.78941787e-01 5.84464769e-01 8.95884425e-01] [8.95884425e-01 7.21058213e-01 4.15535231e-01] [1.04115575e-01 2.78941787e-01 4.15535231e-01] [1.04115575e-01 7.21058213e-01 5.84464769e-01] [8.95884425e-01 2.78941787e-01 5.84464769e-01] [9.15535231e-01 8.95884425e-01 2.21058213e-01] [9.15535231e-01 1.04115575e-01 7.78941787e-01] [8.44647694e-02 1.04115575e-01 2.21058213e-01] [8.44647694e-02 8.95884425e-01 7.78941787e-01] [7.21058213e-01 9.15535231e-01 3.95884425e-01] [2.78941787e-01 9.15535231e-01 6.04115575e-01] [7.21058213e-01 8.44647694e-02 6.04115575e-01] [2.78941787e-01 8.44647694e-02 3.95884425e-01] [6.88438188e-01 3.31740005e-01 5.22730274e-02] [3.11561812e-01 6.68259995e-01 5.22730274e-02] [3.11561812e-01 3.31740005e-01 9.47726973e-01] [6.88438188e-01 6.68259995e-01 9.47726973e-01] [5.22730274e-02 6.88438188e-01 3.31740005e-01] [5.22730274e-02 3.11561812e-01 6.68259995e-01] [9.47726973e-01 3.11561812e-01 3.31740005e-01] [9.47726973e-01 6.88438188e-01 6.68259995e-01] [3.31740005e-01 5.22730274e-02 6.88438188e-01] [6.68259995e-01 5.22730274e-02 3.11561812e-01] [3.31740005e-01 9.47726973e-01 3.11561812e-01] [6.68259995e-01 9.47726973e-01 6.88438188e-01] [6.88438188e-01 8.31740005e-01 5.52273027e-01] [3.11561812e-01 1.68259995e-01 5.52273027e-01] [3.11561812e-01 8.31740005e-01 4.47726973e-01] [6.88438188e-01 1.68259995e-01 4.47726973e-01] [5.22730274e-02 1.88438188e-01 8.31740005e-01] [5.22730274e-02 8.11561812e-01 1.68259995e-01] [9.47726973e-01 8.11561812e-01 8.31740005e-01] [9.47726973e-01 1.88438188e-01 1.68259995e-01] [3.31740005e-01 5.52273027e-01 1.88438188e-01] [6.68259995e-01 5.52273027e-01 8.11561812e-01] [3.31740005e-01 4.47726973e-01 8.11561812e-01] [6.68259995e-01 4.47726973e-01 1.88438188e-01] [1.88438188e-01 3.31740005e-01 5.52273027e-01] [8.11561812e-01 6.68259995e-01 5.52273027e-01] [8.11561812e-01 3.31740005e-01 4.47726973e-01] [1.88438188e-01 6.68259995e-01 4.47726973e-01] [5.52273027e-01 6.88438188e-01 8.31740005e-01] [5.52273027e-01 3.11561812e-01 1.68259995e-01] [4.47726973e-01 3.11561812e-01 8.31740005e-01] [4.47726973e-01 6.88438188e-01 1.68259995e-01] [8.31740005e-01 5.22730274e-02 1.88438188e-01] [1.68259995e-01 5.22730274e-02 8.11561812e-01] [8.31740005e-01 9.47726973e-01 8.11561812e-01] [1.68259995e-01 9.47726973e-01 1.88438188e-01] [1.88438188e-01 8.31740005e-01 5.22730274e-02] [8.11561812e-01 1.68259995e-01 5.22730274e-02] [8.11561812e-01 8.31740005e-01 9.47726973e-01] [1.88438188e-01 1.68259995e-01 9.47726973e-01] [5.52273027e-01 1.88438188e-01 3.31740005e-01] [5.52273027e-01 8.11561812e-01 6.68259995e-01] [4.47726973e-01 8.11561812e-01 3.31740005e-01] [4.47726973e-01 1.88438188e-01 6.68259995e-01] [8.31740005e-01 5.52273027e-01 6.88438188e-01] [1.68259995e-01 5.52273027e-01 3.11561812e-01] [8.31740005e-01 4.47726973e-01 3.11561812e-01] [1.68259995e-01 4.47726973e-01 6.88438188e-01] [3.11561812e-01 6.68259995e-01 9.47726973e-01] [6.88438188e-01 3.31740005e-01 9.47726973e-01] [6.88438188e-01 6.68259995e-01 5.22730274e-02] [3.11561812e-01 3.31740005e-01 5.22730274e-02] [9.47726973e-01 3.11561812e-01 6.68259995e-01] [9.47726973e-01 6.88438188e-01 3.31740005e-01] [5.22730274e-02 6.88438188e-01 6.68259995e-01] [5.22730274e-02 3.11561812e-01 3.31740005e-01] [6.68259995e-01 9.47726973e-01 3.11561812e-01] [3.31740005e-01 9.47726973e-01 6.88438188e-01] [6.68259995e-01 5.22730274e-02 6.88438188e-01] [3.31740005e-01 5.22730274e-02 3.11561812e-01] [3.11561812e-01 1.68259995e-01 4.47726973e-01] [6.88438188e-01 8.31740005e-01 4.47726973e-01] [6.88438188e-01 1.68259995e-01 5.52273027e-01] [3.11561812e-01 8.31740005e-01 5.52273027e-01] [9.47726973e-01 8.11561812e-01 1.68259995e-01] [9.47726973e-01 1.88438188e-01 8.31740005e-01] [5.22730274e-02 1.88438188e-01 1.68259995e-01] [5.22730274e-02 8.11561812e-01 8.31740005e-01] [6.68259995e-01 4.47726973e-01 8.11561812e-01] [3.31740005e-01 4.47726973e-01 1.88438188e-01] [6.68259995e-01 5.52273027e-01 1.88438188e-01] [3.31740005e-01 5.52273027e-01 8.11561812e-01] [8.11561812e-01 6.68259995e-01 4.47726973e-01] [1.88438188e-01 3.31740005e-01 4.47726973e-01] [1.88438188e-01 6.68259995e-01 5.52273027e-01] [8.11561812e-01 3.31740005e-01 5.52273027e-01] [4.47726973e-01 3.11561812e-01 1.68259995e-01] [4.47726973e-01 6.88438188e-01 8.31740005e-01] [5.52273027e-01 6.88438188e-01 1.68259995e-01] [5.52273027e-01 3.11561812e-01 8.31740005e-01] [1.68259995e-01 9.47726973e-01 8.11561812e-01] [8.31740005e-01 9.47726973e-01 1.88438188e-01] [1.68259995e-01 5.22730274e-02 1.88438188e-01] [8.31740005e-01 5.22730274e-02 8.11561812e-01] [8.11561812e-01 1.68259995e-01 9.47726973e-01] [1.88438188e-01 8.31740005e-01 9.47726973e-01] [1.88438188e-01 1.68259995e-01 5.22730274e-02] [8.11561812e-01 8.31740005e-01 5.22730274e-02] [4.47726973e-01 8.11561812e-01 6.68259995e-01] [4.47726973e-01 1.88438188e-01 3.31740005e-01] [5.52273027e-01 1.88438188e-01 6.68259995e-01] [5.52273027e-01 8.11561812e-01 3.31740005e-01] [1.68259995e-01 4.47726973e-01 3.11561812e-01] [8.31740005e-01 4.47726973e-01 6.88438188e-01] [1.68259995e-01 5.52273027e-01 6.88438188e-01] [8.31740005e-01 5.52273027e-01 3.11561812e-01]] cellpar = Cell([[13.936060151595584, 3.448046683585296e-35, 0.0], [-1.9763102170605965e-35, 13.936060151595584, 0.0], [0.0, 0.0, 13.936060151595584]]) forces = [[-4.08132451e-45 2.87796842e-09 -1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 -1.45135342e-09] [ 3.66453768e-30 2.87796842e-09 1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 1.45135342e-09] [-1.45135342e-09 -3.59092477e-45 2.87796842e-09] [-1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 1.45135342e-09 3.66453768e-30 2.87796842e-09] [ 1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 2.87796842e-09 -1.45135342e-09 0.00000000e+00] [-2.87796842e-09 -1.45135342e-09 -3.66453768e-30] [ 2.87796842e-09 1.45135342e-09 3.66453768e-30] [-2.87796842e-09 1.45135342e-09 -3.66453768e-30] [-9.16134419e-31 2.87796842e-09 -1.45135342e-09] [-1.83226884e-30 -2.87796842e-09 -1.45135342e-09] [ 5.49680651e-30 2.87796842e-09 1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 1.45135342e-09] [-1.45135342e-09 -3.59092477e-45 2.87796842e-09] [-1.45135342e-09 -1.83226884e-30 -2.87796842e-09] [ 1.45135342e-09 7.32907535e-30 2.87796842e-09] [ 1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 2.87796842e-09 -1.45135342e-09 1.83226884e-30] [-2.87796842e-09 -1.45135342e-09 -1.83226884e-30] [ 2.87796842e-09 1.45135342e-09 5.49680651e-30] [-2.87796842e-09 1.45135342e-09 0.00000000e+00] [-4.08132451e-45 2.87796842e-09 -1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 -1.45135342e-09] [ 7.32907535e-30 2.87796842e-09 1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 1.45135342e-09] [-1.45135342e-09 -3.59092477e-45 2.87796842e-09] [-1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 1.45135342e-09 7.32907535e-30 2.87796842e-09] [ 1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 2.87796842e-09 -1.45135342e-09 0.00000000e+00] [-2.87796842e-09 -1.45135342e-09 -3.66453768e-30] [ 2.87796842e-09 1.45135342e-09 3.66453768e-30] [-2.87796842e-09 1.45135342e-09 -1.83226884e-30] [-4.08132451e-45 2.87796842e-09 -1.45135342e-09] [ 4.08132451e-45 -2.87796842e-09 -1.45135342e-09] [ 3.66453768e-30 2.87796842e-09 1.45135342e-09] [-3.66453768e-30 -2.87796842e-09 1.45135342e-09] [-1.45135342e-09 -3.59092477e-45 2.87796842e-09] [-1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 1.45135342e-09 3.66453768e-30 2.87796842e-09] [ 1.45135342e-09 -3.66453768e-30 -2.87796842e-09] [ 2.87796842e-09 -1.45135342e-09 0.00000000e+00] [-2.87796842e-09 -1.45135342e-09 0.00000000e+00] [ 2.87796842e-09 1.45135342e-09 3.66453768e-30] [-2.87796842e-09 1.45135342e-09 0.00000000e+00] [-1.01864592e-09 -5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 -2.61234715e-10] [ 2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 1.01864592e-09 -5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 5.57457279e-10] [-5.57457279e-10 2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 1.01864592e-09] [ 5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [-1.01864592e-09 -5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 -2.61234715e-10] [ 2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 1.01864592e-09 -5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 5.57457279e-10] [-5.57457279e-10 2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 1.01864592e-09] [ 5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [-1.01864592e-09 -5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 -2.61234715e-10] [ 2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 1.01864592e-09 -5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 5.57457279e-10] [-5.57457279e-10 2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 1.01864592e-09] [ 5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [-1.01864592e-09 -5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 -2.61234715e-10] [ 2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 1.01864592e-09 -5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 5.57457279e-10] [-5.57457279e-10 2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 1.01864592e-09] [ 5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [ 1.01864592e-09 5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 2.61234715e-10] [-2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 -1.01864592e-09 5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 -5.57457279e-10] [ 5.57457279e-10 -2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 -1.01864592e-09] [-5.57457279e-10 2.61234715e-10 1.01864592e-09] [ 1.01864592e-09 5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 2.61234715e-10] [-2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 -1.01864592e-09 5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 -5.57457279e-10] [ 5.57457279e-10 -2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 -1.01864592e-09] [-5.57457279e-10 2.61234715e-10 1.01864592e-09] [ 1.01864592e-09 5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 2.61234715e-10] [-2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 -1.01864592e-09 5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 -5.57457279e-10] [ 5.57457279e-10 -2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 -1.01864592e-09] [-5.57457279e-10 2.61234715e-10 1.01864592e-09] [ 1.01864592e-09 5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 -5.57457279e-10 -2.61234715e-10] [-1.01864592e-09 5.57457279e-10 2.61234715e-10] [ 1.01864592e-09 -5.57457279e-10 2.61234715e-10] [-2.61234715e-10 1.01864592e-09 5.57457279e-10] [-2.61234715e-10 -1.01864592e-09 -5.57457279e-10] [ 2.61234715e-10 -1.01864592e-09 5.57457279e-10] [ 2.61234715e-10 1.01864592e-09 -5.57457279e-10] [ 5.57457279e-10 -2.61234715e-10 1.01864592e-09] [-5.57457279e-10 -2.61234715e-10 -1.01864592e-09] [ 5.57457279e-10 2.61234715e-10 -1.01864592e-09] [-5.57457279e-10 2.61234715e-10 1.01864592e-09] [ 1.26920344e-09 2.91827990e-10 7.01322169e-09] [-1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 2.91827990e-10 7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [-2.91827990e-10 -7.01322169e-09 1.26920344e-09] [ 1.26920344e-09 2.91827990e-10 7.01322169e-09] [-1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 2.91827990e-10 7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [-2.91827990e-10 -7.01322169e-09 1.26920344e-09] [ 1.26920344e-09 2.91827990e-10 7.01322169e-09] [-1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 2.91827990e-10 7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [-2.91827990e-10 -7.01322169e-09 1.26920344e-09] [ 1.26920344e-09 2.91827990e-10 7.01322169e-09] [-1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 2.91827990e-10 7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [-2.91827990e-10 -7.01322169e-09 1.26920344e-09] [-1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 7.01322169e-09] [-7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 1.26920344e-09] [ 2.91827990e-10 7.01322169e-09 -1.26920344e-09] [-1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 7.01322169e-09] [-7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 1.26920344e-09] [ 2.91827990e-10 7.01322169e-09 -1.26920344e-09] [-1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 7.01322169e-09] [-7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 1.26920344e-09] [ 2.91827990e-10 7.01322169e-09 -1.26920344e-09] [-1.26920344e-09 -2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 2.91827990e-10 -7.01322169e-09] [ 1.26920344e-09 -2.91827990e-10 7.01322169e-09] [-1.26920344e-09 2.91827990e-10 7.01322169e-09] [-7.01322169e-09 -1.26920344e-09 -2.91827990e-10] [-7.01322169e-09 1.26920344e-09 2.91827990e-10] [ 7.01322169e-09 1.26920344e-09 -2.91827990e-10] [ 7.01322169e-09 -1.26920344e-09 2.91827990e-10] [-2.91827990e-10 -7.01322169e-09 -1.26920344e-09] [ 2.91827990e-10 -7.01322169e-09 1.26920344e-09] [-2.91827990e-10 7.01322169e-09 1.26920344e-09] [ 2.91827990e-10 7.01322169e-09 -1.26920344e-09]] stress = [-1.45743148e-10 -1.45743148e-10 -1.45743148e-10 0.00000000e+00 0.00000000e+00 -6.76969588e-34] energy per atom = -8.072700670604537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0