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 17:28:45 -1868.696256 10.9775 BFGS: 1 17:28:46 -1948.122162 5.4429 BFGS: 2 17:28:47 -1949.731087 8.0103 BFGS: 3 17:28:49 -1934.419587 6.3665 BFGS: 4 17:28:51 -1945.700493 6.2863 BFGS: 5 17:28:52 -1958.624737 4.0054 BFGS: 6 17:28:54 -1933.180293 14.0680 BFGS: 7 17:28:56 -1960.030089 2.7373 BFGS: 8 17:28:58 -1956.847685 5.5517 BFGS: 9 17:29:00 -1959.398257 3.6220 BFGS: 10 17:29:02 -1937.931610 9.1394 BFGS: 11 17:29:04 -1958.863335 3.9293 BFGS: 12 17:29:06 -1953.908520 4.0455 BFGS: 13 17:29:08 -1959.178314 4.0839 BFGS: 14 17:29:09 -1943.786464 9.2588 BFGS: 15 17:29:10 -1958.148196 3.8259 BFGS: 16 17:29:11 -1951.663045 3.6139 BFGS: 17 17:29:12 -1958.373399 4.2151 BFGS: 18 17:29:13 -1943.240069 8.1380 BFGS: 19 17:29:14 -1957.917259 3.4320 BFGS: 20 17:29:15 -1950.852666 3.7501 BFGS: 21 17:29:16 -1958.191784 4.0578 BFGS: 22 17:29:18 -1943.916800 6.7386 BFGS: 23 17:29:19 -1957.768416 3.4535 BFGS: 24 17:29:21 -1949.797883 4.5435 BFGS: 25 17:29:24 -1957.925280 3.9261 BFGS: 26 17:29:25 -1945.205169 6.0812 BFGS: 27 17:29:27 -1957.707715 3.5099 BFGS: 28 17:29:28 -1948.382715 4.8980 BFGS: 29 17:29:30 -1957.350670 3.7923 BFGS: 30 17:29:31 -1947.156010 5.3881 BFGS: 31 17:29:32 -1958.020175 3.6638 BFGS: 32 17:29:34 -1947.114675 5.2252 BFGS: 33 17:29:35 -1956.485490 3.6720 BFGS: 34 17:29:37 -1949.330055 4.6992 BFGS: 35 17:29:38 -1958.667875 3.8015 BFGS: 36 17:29:39 -1947.254001 5.2722 BFGS: 37 17:29:40 -1955.983997 3.7470 BFGS: 38 17:29:41 -1950.710872 4.2448 BFGS: 39 17:29:42 -1959.087532 3.7391 BFGS: 40 17:29:43 -1947.466996 5.2831 BFGS: 41 17:29:44 -1955.894533 3.7745 BFGS: 42 17:29:45 -1951.426853 4.0027 BFGS: 43 17:29:46 -1959.209097 3.6872 BFGS: 44 17:29:47 -1947.864321 5.2532 BFGS: 45 17:29:48 -1956.012564 3.7728 BFGS: 46 17:29:49 -1951.769210 3.9612 BFGS: 47 17:29:51 -1959.175793 3.7089 BFGS: 48 17:29:52 -1948.306827 5.2025 BFGS: 49 17:29:53 -1956.147983 3.7649 BFGS: 50 17:29:55 -1951.978300 3.9389 BFGS: 51 17:29:56 -1959.117212 3.7410 BFGS: 52 17:29:57 -1948.674030 5.1603 BFGS: 53 17:29:58 -1956.272304 3.7578 BFGS: 54 17:29:59 -1952.110356 3.9288 BFGS: 55 17:30:00 -1959.053441 3.7715 BFGS: 56 17:30:01 -1948.964421 5.1328 BFGS: 57 17:30:03 -1956.384902 3.7524 BFGS: 58 17:30:04 -1952.183706 3.9291 BFGS: 59 17:30:05 -1958.985231 3.8002 BFGS: 60 17:30:06 -1949.191074 5.1215 BFGS: 61 17:30:07 -1956.488728 3.7486 BFGS: 62 17:30:09 -1952.168839 3.9456 BFGS: 63 17:30:10 -1958.900301 3.8326 BFGS: 64 17:30:11 -1949.278048 5.2172 BFGS: 65 17:30:13 -1956.609523 3.7305 BFGS: 66 17:30:14 -1951.992497 4.0689 BFGS: 67 17:30:16 -1958.763035 3.8934 BFGS: 68 17:30:17 -1949.277406 5.3483 BFGS: 69 17:30:18 -1956.736103 3.7085 BFGS: 70 17:30:18 -1951.660944 4.2320 BFGS: 71 17:30:19 -1958.591579 3.9605 BFGS: 72 17:30:20 -1949.152266 5.5217 BFGS: 73 17:30:21 -1956.855288 3.6860 BFGS: 74 17:30:22 -1951.183879 4.4240 BFGS: 75 17:30:23 -1958.399031 4.0263 BFGS: 76 17:30:24 -1948.890596 5.7395 BFGS: 77 17:30:25 -1956.962029 3.6647 BFGS: 78 17:30:26 -1950.556505 4.6376 BFGS: 79 17:30:27 -1958.189590 4.0899 BFGS: 80 17:30:28 -1948.484058 5.9997 BFGS: 81 17:30:29 -1957.055804 3.6444 BFGS: 82 17:30:30 -1949.766014 4.8671 BFGS: 83 17:30:31 -1957.962847 4.1526 BFGS: 84 17:30:33 -1947.927244 6.2952 BFGS: 85 17:30:34 -1957.137961 3.6238 BFGS: 86 17:30:36 -1948.798470 5.1055 BFGS: 87 17:30:37 -1957.716662 4.2156 BFGS: 88 17:30:39 -1947.220913 6.6115 BFGS: 89 17:30:40 -1957.209970 3.6014 BFGS: 90 17:30:42 -1947.646936 5.3451 BFGS: 91 17:30:43 -1957.449630 4.2794 BFGS: 92 17:30:44 -1946.375543 6.9271 BFGS: 93 17:30:45 -1957.271172 3.5915 BFGS: 94 17:30:46 -1946.322192 5.5790 BFGS: 95 17:30:47 -1957.164202 4.3437 BFGS: 96 17:30:48 -1945.411630 7.2171 BFGS: 97 17:30:49 -1957.316083 3.5948 BFGS: 98 17:30:51 -1944.864082 5.8021 BFGS: 99 17:30:53 -1956.869694 4.4081 BFGS: 100 17:30:55 -1944.354676 7.4595 BFGS: 101 17:30:56 -1957.332856 3.5974 BFGS: 102 17:30:57 -1943.348277 6.0111 BFGS: 103 17:30:59 -1956.582736 4.4721 BFGS: 104 17:31:00 -1943.229070 7.6414 BFGS: 105 17:31:01 -1957.305579 3.5951 BFGS: 106 17:31:02 -1943.943498 5.9140 BFGS: 107 17:31:03 -1956.640709 4.5759 BFGS: 108 17:31:05 -1941.615341 7.7896 BFGS: 109 17:31:06 -1956.900513 3.6265 BFGS: 110 17:31:07 -1944.440618 5.8214 BFGS: 111 17:31:09 -1956.758453 4.6671 BFGS: 112 17:31:10 -1940.098887 7.8304 BFGS: 113 17:31:11 -1956.477140 3.7646 BFGS: 114 17:31:12 -1944.262445 5.8172 BFGS: 115 17:31:14 -1956.721523 4.7201 BFGS: 116 17:31:15 -1939.054378 7.7849 BFGS: 117 17:31:16 -1956.261250 3.8177 BFGS: 118 17:31:17 -1944.507598 5.7400 BFGS: 119 17:31:18 -1956.701897 4.7421 BFGS: 120 17:31:20 -1938.182035 7.6992 BFGS: 121 17:31:21 -1956.083731 3.8633 BFGS: 122 17:31:22 -1944.506614 5.6981 BFGS: 123 17:31:22 -1956.608683 4.7437 BFGS: 124 17:31:23 -1937.575613 7.5962 BFGS: 125 17:31:23 -1956.004498 3.8647 BFGS: 126 17:31:24 -1944.822717 5.6033 BFGS: 127 17:31:25 -1956.569028 4.7203 BFGS: 128 17:31:26 -1937.018136 7.4827 BFGS: 129 17:31:27 -1955.921093 3.8758 BFGS: 130 17:31:27 -1944.837731 5.5582 BFGS: 131 17:31:28 -1956.458707 4.6932 BFGS: 132 17:31:30 -1936.646003 7.3751 BFGS: 133 17:31:31 -1955.902814 3.8530 BFGS: 134 17:31:32 -1945.231665 5.4486 BFGS: 135 17:31:33 -1956.438659 4.6406 BFGS: 136 17:31:34 -1936.229750 7.2613 BFGS: 137 17:31:35 -1955.850392 3.8563 BFGS: 138 17:31:37 -1945.145849 5.4227 BFGS: 139 17:31:37 -1956.304071 4.6052 BFGS: 140 17:31:38 -1936.000439 7.1658 BFGS: 141 17:31:39 -1955.862026 3.8202 BFGS: 142 17:31:40 -1945.643974 5.2948 BFGS: 143 17:31:41 -1956.322757 4.5313 BFGS: 144 17:31:42 -1935.626632 7.0572 BFGS: 145 17:31:43 -1955.808065 3.8318 BFGS: 146 17:31:44 -1945.321281 5.3140 BFGS: 147 17:31:45 -1956.131029 4.5071 BFGS: 148 17:31:46 -1935.514065 6.9816 BFGS: 149 17:31:48 -1955.842157 3.7815 BFGS: 150 17:31:49 -1946.033356 5.1492 BFGS: 151 17:31:51 -1956.223332 4.4061 BFGS: 152 17:31:52 -1935.098415 6.8741 BFGS: 153 17:31:53 -1955.763927 3.8161 BFGS: 154 17:31:55 -1945.258972 5.2531 BFGS: 155 17:31:56 -1955.911710 4.4177 BFGS: 156 17:31:57 -1935.131321 6.8263 BFGS: 157 17:31:58 -1955.832713 3.7380 BFGS: 158 17:31:59 -1946.462364 5.0044 BFGS: 159 17:32:00 -1956.161225 4.2599 BFGS: 160 17:32:01 -1934.566433 6.7072 BFGS: 161 17:32:03 -1955.708441 3.8150 BFGS: 162 17:32:04 -1944.852352 5.2602 BFGS: 163 17:32:05 -1955.615163 4.3497 BFGS: 164 17:32:07 -1934.840426 6.7005 BFGS: 165 17:32:08 -1955.841965 3.6808 BFGS: 166 17:32:10 -1947.074386 4.8433 BFGS: 167 17:32:11 -1956.183636 4.0676 BFGS: 168 17:32:13 -1933.988080 6.5463 BFGS: 169 17:32:15 -1955.663343 3.8164 BFGS: 170 17:32:15 -1944.189255 5.3182 BFGS: 171 17:32:17 -1955.269094 4.2980 BFGS: 172 17:32:18 -1934.617209 6.5967 BFGS: 173 17:32:19 -1955.869673 3.6129 BFGS: 174 17:32:21 -1947.794358 4.6923 BFGS: 175 17:32:22 -1956.267344 4.1814 BFGS: 176 17:32:23 -1933.465024 6.3911 BFGS: 177 17:32:24 -1955.702500 3.7669 BFGS: 178 17:32:25 -1944.246158 5.2475 BFGS: 179 17:32:26 -1955.138527 4.2055 BFGS: 180 17:32:27 -1934.238530 6.4803 BFGS: 181 17:32:28 -1955.812563 3.6328 BFGS: 182 17:32:29 -1947.255206 4.7252 BFGS: 183 17:32:30 -1955.949663 4.1782 BFGS: 184 17:32:32 -1933.190396 6.3114 BFGS: 185 17:32:34 -1955.636026 3.7887 BFGS: 186 17:32:35 -1943.713074 5.2844 BFGS: 187 17:32:36 -1954.841936 4.1521 BFGS: 188 17:32:38 -1933.892341 6.3969 BFGS: 189 17:32:40 -1955.799484 3.6050 BFGS: 190 17:32:41 -1947.330085 4.6729 BFGS: 191 17:32:42 -1955.849146 4.2394 BFGS: 192 17:32:43 -1932.691340 6.2128 BFGS: 193 17:32:44 -1955.609954 3.7882 BFGS: 194 17:32:45 -1943.158328 5.3243 BFGS: 195 17:32:46 -1954.576472 4.0993 BFGS: 196 17:32:47 -1933.495338 6.3215 BFGS: 197 17:32:48 -1955.770456 3.6015 BFGS: 198 17:32:50 -1947.052131 4.6667 BFGS: 199 17:32:51 -1955.644076 4.2577 BFGS: 200 17:32:52 -1932.196994 6.1418 BFGS: 201 17:32:54 -1955.530918 3.8351 BFGS: 202 17:32:55 -1941.767778 5.5062 BFGS: 203 17:32:56 -1954.115129 4.0935 BFGS: 204 17:32:57 -1933.220839 6.2775 BFGS: 205 17:32:58 -1955.828258 3.5145 BFGS: 206 17:33:00 -1947.918101 4.5080 BFGS: 207 17:33:01 -1955.814195 4.4322 BFGS: 208 17:33:02 -1934.747205 6.1799 BFGS: 209 17:33:03 -1956.191773 3.4093 BFGS: 210 17:33:04 -1951.993117 4.2538 BFGS: 211 17:33:06 -1956.819613 4.8609 BFGS: 212 17:33:07 -1956.733202 3.6248 BFGS: 213 17:33:08 -1957.288195 4.4941 BFGS: 214 17:33:10 -1957.427122 4.4129 BFGS: 215 17:33:11 -1957.386688 3.4177 BFGS: 216 17:33:12 -1958.339654 2.9702 BFGS: 217 17:33:13 -1958.464856 2.3703 BFGS: 218 17:33:14 -1958.484944 1.9151 BFGS: 219 17:33:16 -1958.493491 1.9497 BFGS: 220 17:33:17 -1958.509721 2.0902 BFGS: 221 17:33:18 -1958.515572 2.1397 BFGS: 222 17:33:19 -1958.535315 2.2932 BFGS: 223 17:33:21 -1958.553227 2.3714 BFGS: 224 17:33:22 -1958.581762 2.4137 BFGS: 225 17:33:23 -1958.611921 2.4164 BFGS: 226 17:33:24 -1958.644140 2.4033 BFGS: 227 17:33:25 -1958.677992 2.3837 BFGS: 228 17:33:26 -1958.713055 2.3612 BFGS: 229 17:33:27 -1958.749012 2.3376 BFGS: 230 17:33:27 -1958.785633 2.3134 BFGS: 231 17:33:28 -1958.822756 2.2891 BFGS: 232 17:33:30 -1958.860266 2.2648 BFGS: 233 17:33:31 -1958.898079 2.2406 BFGS: 234 17:33:33 -1958.936134 2.2166 BFGS: 235 17:33:34 -1958.974385 2.1928 BFGS: 236 17:33:35 -1959.012796 2.1692 BFGS: 237 17:33:36 -1959.051339 2.1457 BFGS: 238 17:33:37 -1959.089989 2.1225 BFGS: 239 17:33:38 -1959.128726 2.0993 BFGS: 240 17:33:39 -1959.167530 2.0764 BFGS: 241 17:33:40 -1959.206385 2.0536 BFGS: 242 17:33:41 -1959.245275 2.0309 BFGS: 243 17:33:42 -1959.284184 2.0084 BFGS: 244 17:33:43 -1959.323098 1.9859 BFGS: 245 17:33:44 -1959.362002 1.9636 BFGS: 246 17:33:46 -1959.400882 1.9414 BFGS: 247 17:33:47 -1959.439727 1.9192 BFGS: 248 17:33:48 -1959.478522 1.8971 BFGS: 249 17:33:50 -1959.517255 1.8751 BFGS: 250 17:33:50 -1959.555913 1.8532 BFGS: 251 17:33:51 -1959.594485 1.8314 BFGS: 252 17:33:52 -1959.632959 1.8096 BFGS: 253 17:33:52 -1959.671324 1.7878 BFGS: 254 17:33:53 -1959.709568 1.7661 BFGS: 255 17:33:55 -1959.747681 1.7445 BFGS: 256 17:33:56 -1959.785653 1.7228 BFGS: 257 17:33:57 -1959.823473 1.7013 BFGS: 258 17:33:58 -1959.861132 1.6797 BFGS: 259 17:33:59 -1959.898620 1.6582 BFGS: 260 17:34:00 -1959.935928 1.6367 BFGS: 261 17:34:01 -1959.973049 1.6153 BFGS: 262 17:34:02 -1960.009972 1.5938 BFGS: 263 17:34:03 -1960.046691 1.5724 BFGS: 264 17:34:04 -1960.083198 1.5510 BFGS: 265 17:34:05 -1960.119484 1.5296 BFGS: 266 17:34:06 -1960.155544 1.5082 BFGS: 267 17:34:07 -1960.191370 1.4869 BFGS: 268 17:34:08 -1960.226955 1.4655 BFGS: 269 17:34:10 -1960.262294 1.4442 BFGS: 270 17:34:11 -1960.297381 1.4228 BFGS: 271 17:34:13 -1960.332210 1.4015 BFGS: 272 17:34:15 -1960.366775 1.3802 BFGS: 273 17:34:16 -1960.401071 1.3588 BFGS: 274 17:34:17 -1960.435094 1.3375 BFGS: 275 17:34:18 -1960.468838 1.3162 BFGS: 276 17:34:20 -1960.502300 1.2949 BFGS: 277 17:34:21 -1960.535474 1.2735 BFGS: 278 17:34:22 -1960.568357 1.2522 BFGS: 279 17:34:23 -1960.600945 1.2309 BFGS: 280 17:34:25 -1960.633234 1.2095 BFGS: 281 17:34:26 -1960.665220 1.1882 BFGS: 282 17:34:27 -1960.696901 1.1668 BFGS: 283 17:34:28 -1960.728272 1.1455 BFGS: 284 17:34:29 -1960.759332 1.1241 BFGS: 285 17:34:30 -1960.790076 1.1027 BFGS: 286 17:34:31 -1960.820503 1.0814 BFGS: 287 17:34:32 -1960.850609 1.0600 BFGS: 288 17:34:33 -1960.880391 1.0386 BFGS: 289 17:34:34 -1960.909848 1.0172 BFGS: 290 17:34:35 -1960.938978 0.9958 BFGS: 291 17:34:36 -1960.967777 0.9743 BFGS: 292 17:34:37 -1960.996243 0.9529 BFGS: 293 17:34:38 -1961.024376 0.9315 BFGS: 294 17:34:39 -1961.052171 0.9100 BFGS: 295 17:34:40 -1961.079629 0.8885 BFGS: 296 17:34:41 -1961.106747 0.8671 BFGS: 297 17:34:42 -1961.133522 0.8456 BFGS: 298 17:34:43 -1961.159954 0.8241 BFGS: 299 17:34:44 -1961.186041 0.8026 BFGS: 300 17:34:45 -1961.211781 0.7811 BFGS: 301 17:34:46 -1961.237173 0.7595 BFGS: 302 17:34:47 -1961.262216 0.7380 BFGS: 303 17:34:48 -1961.286907 0.7164 BFGS: 304 17:34:49 -1961.311246 0.6949 BFGS: 305 17:34:51 -1961.335231 0.6733 BFGS: 306 17:34:52 -1961.358861 0.6517 BFGS: 307 17:34:53 -1961.382135 0.6301 BFGS: 308 17:34:55 -1961.405051 0.6085 BFGS: 309 17:34:56 -1961.427609 0.5869 BFGS: 310 17:34:57 -1961.449807 0.5653 BFGS: 311 17:34:58 -1961.471645 0.5436 BFGS: 312 17:34:59 -1961.493120 0.5220 BFGS: 313 17:35:00 -1961.514233 0.5003 BFGS: 314 17:35:02 -1961.534982 0.4787 BFGS: 315 17:35:03 -1961.555366 0.4570 BFGS: 316 17:35:04 -1961.575385 0.4353 BFGS: 317 17:35:06 -1961.595037 0.4136 BFGS: 318 17:35:06 -1961.614321 0.3919 BFGS: 319 17:35:07 -1961.633238 0.3702 BFGS: 320 17:35:09 -1961.651784 0.3485 BFGS: 321 17:35:09 -1961.669961 0.3267 BFGS: 322 17:35:10 -1961.687767 0.3050 BFGS: 323 17:35:12 -1961.705201 0.2832 BFGS: 324 17:35:13 -1961.722263 0.2615 BFGS: 325 17:35:14 -1961.738952 0.2397 BFGS: 326 17:35:16 -1961.755267 0.2179 BFGS: 327 17:35:18 -1961.771207 0.1961 BFGS: 328 17:35:20 -1961.786773 0.1744 BFGS: 329 17:35:22 -1961.801962 0.1526 BFGS: 330 17:35:24 -1961.816774 0.1308 BFGS: 331 17:35:25 -1961.831210 0.1090 BFGS: 332 17:35:26 -1961.845267 0.0964 BFGS: 333 17:35:28 -1961.858947 0.0964 BFGS: 334 17:35:29 -1961.872247 0.0964 BFGS: 335 17:35:30 -1961.885168 0.0964 BFGS: 336 17:35:31 -1961.897708 0.0965 BFGS: 337 17:35:32 -1961.909868 0.0965 BFGS: 338 17:35:34 -1961.921648 0.0965 BFGS: 339 17:35:35 -1961.933045 0.0966 BFGS: 340 17:35:36 -1961.944061 0.0971 BFGS: 341 17:35:37 -1961.954694 0.1095 BFGS: 342 17:35:39 -1961.964944 0.1313 BFGS: 343 17:35:40 -1961.974811 0.1532 BFGS: 344 17:35:41 -1961.984295 0.1750 BFGS: 345 17:35:42 -1961.993395 0.1968 BFGS: 346 17:35:43 -1962.002111 0.2187 BFGS: 347 17:35:44 -1962.010443 0.2405 BFGS: 348 17:35:45 -1962.018390 0.2623 BFGS: 349 17:35:46 -1962.025953 0.2841 BFGS: 350 17:35:47 -1962.033131 0.3060 BFGS: 351 17:35:48 -1962.039924 0.3278 BFGS: 352 17:35:49 -1962.046333 0.3496 BFGS: 353 17:35:51 -1962.052357 0.3714 BFGS: 354 17:35:52 -1962.057997 0.3931 BFGS: 355 17:35:54 -1962.063253 0.4149 BFGS: 356 17:35:55 -1962.068125 0.4366 BFGS: 357 17:35:57 -1962.072614 0.4584 BFGS: 358 17:35:58 -1962.076722 0.4801 BFGS: 359 17:35:59 -1962.080447 0.5018 BFGS: 360 17:36:00 -1962.083793 0.5234 BFGS: 361 17:36:01 -1962.086760 0.5450 BFGS: 362 17:36:03 -1962.089352 0.5666 BFGS: 363 17:36:05 -1962.091569 0.5881 BFGS: 364 17:36:07 -1962.093417 0.6096 BFGS: 365 17:36:08 -1962.094901 0.6310 BFGS: 366 17:36:10 -1962.096028 0.6524 BFGS: 367 17:36:12 -1962.096812 0.6736 BFGS: 368 17:36:13 -1962.097277 0.6946 BFGS: 369 17:36:15 -1962.097471 0.7104 BFGS: 370 17:36:16 -1962.097546 0.7180 BFGS: 371 17:36:17 -1962.097610 0.7302 BFGS: 372 17:36:18 -1962.097642 0.7341 BFGS: 373 17:36:18 -1962.097810 0.7492 BFGS: 374 17:36:19 -1962.098021 0.7601 BFGS: 375 17:36:20 -1962.098310 0.7644 BFGS: 376 17:36:21 -1962.098546 0.7573 BFGS: 377 17:36:21 -1962.098771 0.7445 BFGS: 378 17:36:22 -1962.099091 0.7292 BFGS: 379 17:36:23 -1962.099732 0.7109 BFGS: 380 17:36:24 -1962.101082 0.6928 BFGS: 381 17:36:25 -1962.103978 0.6815 BFGS: 382 17:36:26 -1962.110148 0.6881 BFGS: 383 17:36:27 -1962.115383 0.7012 BFGS: 384 17:36:29 -1962.121177 0.7143 BFGS: 385 17:36:30 -1962.127623 0.7261 BFGS: 386 17:36:31 -1962.134666 0.7365 BFGS: 387 17:36:33 -1962.142228 0.7455 BFGS: 388 17:36:34 -1962.150232 0.7534 BFGS: 389 17:36:35 -1962.158614 0.7602 BFGS: 390 17:36:37 -1962.167322 0.7662 BFGS: 391 17:36:38 -1962.176312 0.7713 BFGS: 392 17:36:39 -1962.185549 0.7758 BFGS: 393 17:36:40 -1962.195004 0.7797 BFGS: 394 17:36:41 -1962.204654 0.7831 BFGS: 395 17:36:42 -1962.214477 0.7860 BFGS: 396 17:36:43 -1962.224457 0.7884 BFGS: 397 17:36:44 -1962.234579 0.7905 BFGS: 398 17:36:46 -1962.244830 0.7922 BFGS: 399 17:36:47 -1962.255197 0.7936 BFGS: 400 17:36:49 -1962.265672 0.7946 BFGS: 401 17:36:50 -1962.276245 0.7954 BFGS: 402 17:36:51 -1962.286907 0.7960 BFGS: 403 17:36:52 -1962.297651 0.7962 BFGS: 404 17:36:53 -1962.308470 0.7963 BFGS: 405 17:36:53 -1962.319358 0.7961 BFGS: 406 17:36:54 -1962.330308 0.7958 BFGS: 407 17:36:55 -1962.341315 0.7952 BFGS: 408 17:36:56 -1962.352374 0.7945 BFGS: 409 17:36:56 -1962.363480 0.7936 BFGS: 410 17:36:57 -1962.374629 0.7926 BFGS: 411 17:36:57 -1962.385815 0.7913 BFGS: 412 17:36:58 -1962.397036 0.7900 BFGS: 413 17:36:59 -1962.408286 0.7885 BFGS: 414 17:37:00 -1962.419563 0.7868 BFGS: 415 17:37:00 -1962.430864 0.7851 BFGS: 416 17:37:01 -1962.442183 0.7832 BFGS: 417 17:37:02 -1962.453520 0.7812 BFGS: 418 17:37:03 -1962.464870 0.7791 BFGS: 419 17:37:04 -1962.476230 0.7768 BFGS: 420 17:37:05 -1962.487599 0.7745 BFGS: 421 17:37:05 -1962.498972 0.7721 BFGS: 422 17:37:06 -1962.510349 0.7695 BFGS: 423 17:37:07 -1962.521725 0.7669 BFGS: 424 17:37:07 -1962.533100 0.7642 BFGS: 425 17:37:08 -1962.544471 0.7614 BFGS: 426 17:37:09 -1962.555835 0.7585 BFGS: 427 17:37:10 -1962.567190 0.7555 BFGS: 428 17:37:11 -1962.578535 0.7525 BFGS: 429 17:37:11 -1962.589868 0.7494 BFGS: 430 17:37:12 -1962.601186 0.7461 BFGS: 431 17:37:13 -1962.612488 0.7429 BFGS: 432 17:37:13 -1962.623773 0.7395 BFGS: 433 17:37:14 -1962.635037 0.7361 BFGS: 434 17:37:15 -1962.646281 0.7326 BFGS: 435 17:37:16 -1962.657501 0.7290 BFGS: 436 17:37:17 -1962.668697 0.7254 BFGS: 437 17:37:17 -1962.679867 0.7217 BFGS: 438 17:37:18 -1962.691010 0.7179 BFGS: 439 17:37:20 -1962.702123 0.7141 BFGS: 440 17:37:21 -1962.713206 0.7102 BFGS: 441 17:37:24 -1962.724257 0.7062 BFGS: 442 17:37:25 -1962.735275 0.7022 BFGS: 443 17:37:27 -1962.746258 0.6981 BFGS: 444 17:37:30 -1962.757205 0.6939 BFGS: 445 17:37:31 -1962.768115 0.6897 BFGS: 446 17:37:32 -1962.778985 0.6855 BFGS: 447 17:37:33 -1962.789816 0.6811 BFGS: 448 17:37:34 -1962.800605 0.6768 BFGS: 449 17:37:34 -1962.811352 0.6723 BFGS: 450 17:37:35 -1962.822054 0.6678 BFGS: 451 17:37:36 -1962.832712 0.6633 BFGS: 452 17:37:36 -1962.843322 0.6587 BFGS: 453 17:37:37 -1962.853885 0.6540 BFGS: 454 17:37:37 -1962.864399 0.6493 BFGS: 455 17:37:38 -1962.874862 0.6445 BFGS: 456 17:37:39 -1962.885274 0.6396 BFGS: 457 17:37:39 -1962.895632 0.6347 BFGS: 458 17:37:40 -1962.905937 0.6298 BFGS: 459 17:37:40 -1962.916186 0.6248 BFGS: 460 17:37:41 -1962.926378 0.6197 BFGS: 461 17:37:41 -1962.936512 0.6146 BFGS: 462 17:37:41 -1962.946587 0.6094 BFGS: 463 17:37:42 -1962.956601 0.6042 BFGS: 464 17:37:42 -1962.966553 0.5989 BFGS: 465 17:37:43 -1962.976442 0.5935 BFGS: 466 17:37:43 -1962.986266 0.5881 BFGS: 467 17:37:43 -1962.996025 0.5827 BFGS: 468 17:37:44 -1963.005716 0.5771 BFGS: 469 17:37:44 -1963.015339 0.5716 BFGS: 470 17:37:44 -1963.024891 0.5659 BFGS: 471 17:37:45 -1963.034373 0.5603 BFGS: 472 17:37:45 -1963.043782 0.5545 BFGS: 473 17:37:45 -1963.053117 0.5487 BFGS: 474 17:37:46 -1963.062376 0.5429 BFGS: 475 17:37:46 -1963.071559 0.5370 BFGS: 476 17:37:46 -1963.080663 0.5310 BFGS: 477 17:37:47 -1963.089688 0.5250 BFGS: 478 17:37:47 -1963.098632 0.5189 BFGS: 479 17:37:47 -1963.107493 0.5128 BFGS: 480 17:37:48 -1963.116270 0.5066 BFGS: 481 17:37:48 -1963.124962 0.5003 BFGS: 482 17:37:48 -1963.133567 0.4940 BFGS: 483 17:37:49 -1963.142084 0.4876 BFGS: 484 17:37:49 -1963.150510 0.4812 BFGS: 485 17:37:49 -1963.158845 0.4747 BFGS: 486 17:37:50 -1963.167087 0.4682 BFGS: 487 17:37:50 -1963.175234 0.4616 BFGS: 488 17:37:50 -1963.183285 0.4549 BFGS: 489 17:37:51 -1963.191239 0.4482 BFGS: 490 17:37:52 -1963.199093 0.4414 BFGS: 491 17:37:52 -1963.206846 0.4346 BFGS: 492 17:37:52 -1963.214496 0.4277 BFGS: 493 17:37:53 -1963.222042 0.4208 BFGS: 494 17:37:53 -1963.229482 0.4137 BFGS: 495 17:37:54 -1963.236815 0.4067 BFGS: 496 17:37:55 -1963.244038 0.3995 BFGS: 497 17:37:55 -1963.251150 0.3923 BFGS: 498 17:37:56 -1963.258150 0.3851 BFGS: 499 17:37:57 -1963.265035 0.3778 BFGS: 500 17:37:57 -1963.271803 0.3704 BFGS: 501 17:37:58 -1963.278454 0.3630 BFGS: 502 17:37:59 -1963.284984 0.3555 BFGS: 503 17:38:00 -1963.291393 0.3479 BFGS: 504 17:38:00 -1963.297679 0.3403 BFGS: 505 17:38:01 -1963.303839 0.3326 BFGS: 506 17:38:01 -1963.309871 0.3248 BFGS: 507 17:38:02 -1963.315775 0.3170 BFGS: 508 17:38:02 -1963.321547 0.3092 BFGS: 509 17:38:03 -1963.327187 0.3012 BFGS: 510 17:38:04 -1963.332691 0.2932 BFGS: 511 17:38:04 -1963.338059 0.2851 BFGS: 512 17:38:05 -1963.343288 0.2770 BFGS: 513 17:38:06 -1963.348376 0.2688 BFGS: 514 17:38:07 -1963.353321 0.2606 BFGS: 515 17:38:08 -1963.358121 0.2522 BFGS: 516 17:38:09 -1963.362774 0.2438 BFGS: 517 17:38:09 -1963.367278 0.2354 BFGS: 518 17:38:10 -1963.371631 0.2268 BFGS: 519 17:38:11 -1963.375830 0.2182 BFGS: 520 17:38:11 -1963.379874 0.2096 BFGS: 521 17:38:12 -1963.383760 0.2008 BFGS: 522 17:38:13 -1963.387487 0.1920 BFGS: 523 17:38:13 -1963.391051 0.1831 BFGS: 524 17:38:14 -1963.394451 0.1742 BFGS: 525 17:38:14 -1963.397684 0.1652 BFGS: 526 17:38:15 -1963.400749 0.1561 BFGS: 527 17:38:16 -1963.403642 0.1469 BFGS: 528 17:38:17 -1963.406362 0.1376 BFGS: 529 17:38:18 -1963.408905 0.1283 BFGS: 530 17:38:18 -1963.411270 0.1189 BFGS: 531 17:38:19 -1963.413455 0.1094 BFGS: 532 17:38:20 -1963.415456 0.0998 BFGS: 533 17:38:21 -1963.417271 0.0901 BFGS: 534 17:38:21 -1963.418897 0.0804 BFGS: 535 17:38:22 -1963.420333 0.0705 BFGS: 536 17:38:22 -1963.421574 0.0605 BFGS: 537 17:38:22 -1963.422618 0.0514 BFGS: 538 17:38:23 -1963.423463 0.0426 BFGS: 539 17:38:23 -1963.424104 0.0335 BFGS: 540 17:38:24 -1963.424538 0.0239 BFGS: 541 17:38:24 -1963.424762 0.0135 BFGS: 542 17:38:25 -1963.424795 0.0073 BFGS: 543 17:38:25 -1963.424798 0.0062 BFGS: 544 17:38:26 -1963.424809 0.0013 BFGS: 545 17:38:26 -1963.424809 0.0008 BFGS: 546 17:38:27 -1963.424810 0.0007 BFGS: 547 17:38:27 -1963.424810 0.0005 BFGS: 548 17:38:28 -1963.424810 0.0001 BFGS: 549 17:38:29 -1963.424810 0.0000 BFGS: 550 17:38:29 -1963.424810 0.0000 BFGS: 551 17:38:30 -1963.424810 0.0000 BFGS: 552 17:38:31 -1963.424810 0.0000 BFGS: 553 17:38:31 -1963.424810 0.0000 BFGS: 554 17:38:32 -1963.424810 0.0000 BFGS: 555 17:38:32 -1963.424810 0.0000 BFGS: 556 17:38:33 -1963.424810 0.0000 Minimization converged after 556 steps. Maximum force component: 7.004779739612806e-09 eV/Angstrom Maximum stress component: 1.4631937732576628e-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 = [[3.32478661e-33 5.18892687e-02 7.46294457e-01] [1.96262096e-33 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 3.48205307e-33] [9.48110731e-01 7.46294457e-01 1.58223958e-33] [5.18892687e-02 2.53705543e-01 0.00000000e+00] [9.48110731e-01 2.53705543e-01 0.00000000e+00] [2.91106615e-33 5.51889269e-01 2.46294457e-01] [1.99405349e-33 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 2.87234586e-33] [4.48110731e-01 2.46294457e-01 1.58855700e-33] [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([[13.936060151595346, 3.9304732864114893e-36, 0.0], [-3.883443649394929e-36, 13.936060151595346, 0.0], [0.0, 0.0, 13.936060151595346]]) forces = [[-8.01011550e-46 2.87449649e-09 -1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 -1.45576062e-09] [-3.66453768e-30 2.87449649e-09 1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 1.45576062e-09] [-1.45576062e-09 -3.66453768e-30 2.87449649e-09] [-1.45576062e-09 3.66453768e-30 -2.87449649e-09] [ 1.45576062e-09 -3.66453768e-30 2.87449649e-09] [ 1.45576062e-09 4.10577177e-46 -2.87449649e-09] [ 2.87449649e-09 -1.45576062e-09 0.00000000e+00] [-2.87449649e-09 -1.45576062e-09 0.00000000e+00] [ 2.87449649e-09 1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 1.45576062e-09 0.00000000e+00] [ 3.66453768e-30 2.87449649e-09 -1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 -1.45576062e-09] [-3.66453768e-30 2.87449649e-09 1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 1.45576062e-09] [-1.45576062e-09 3.66453768e-30 2.87449649e-09] [-1.45576062e-09 -4.10577177e-46 -2.87449649e-09] [ 1.45576062e-09 -3.66453768e-30 2.87449649e-09] [ 1.45576062e-09 4.10577177e-46 -2.87449649e-09] [ 2.87449649e-09 -1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 -1.45576062e-09 0.00000000e+00] [ 2.87449649e-09 1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 1.45576062e-09 0.00000000e+00] [ 3.66453768e-30 2.87449649e-09 -1.45576062e-09] [ 3.66453768e-30 -2.87449649e-09 -1.45576062e-09] [-3.66453768e-30 2.87449649e-09 1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 1.45576062e-09] [-1.45576062e-09 -4.10577177e-46 2.87449649e-09] [-1.45576062e-09 -4.10577177e-46 -2.87449649e-09] [ 1.45576062e-09 -3.66453768e-30 2.87449649e-09] [ 1.45576062e-09 4.10577177e-46 -2.87449649e-09] [ 2.87449649e-09 -1.45576062e-09 3.66453768e-30] [-2.87449649e-09 -1.45576062e-09 0.00000000e+00] [ 2.87449649e-09 1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 1.45576062e-09 0.00000000e+00] [ 1.83226884e-30 2.87449649e-09 -1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 -1.45576062e-09] [-3.66453768e-30 2.87449649e-09 1.45576062e-09] [ 8.01011550e-46 -2.87449649e-09 1.45576062e-09] [-1.45576062e-09 3.66453768e-30 2.87449649e-09] [-1.45576062e-09 -4.10577177e-46 -2.87449649e-09] [ 1.45576062e-09 -3.66453768e-30 2.87449649e-09] [ 1.45576062e-09 4.10577177e-46 -2.87449649e-09] [ 2.87449649e-09 -1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 -1.45576062e-09 3.66453768e-30] [ 2.87449649e-09 1.45576062e-09 -3.66453768e-30] [-2.87449649e-09 1.45576062e-09 0.00000000e+00] [-1.01498852e-09 -5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 -2.61341339e-10] [ 2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 1.01498852e-09 -5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 5.62897014e-10] [-5.62897014e-10 2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [-1.01498852e-09 -5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 -2.61341339e-10] [ 2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 1.01498852e-09 -5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 5.62897014e-10] [-5.62897014e-10 2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [-1.01498852e-09 -5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 -2.61341339e-10] [ 2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 1.01498852e-09 -5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 5.62897014e-10] [-5.62897014e-10 2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [-1.01498852e-09 -5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 -2.61341339e-10] [ 2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 1.01498852e-09 -5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 5.62897014e-10] [-5.62897014e-10 2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09]] stress = [-1.46319377e-10 -1.46319377e-10 -1.46319377e-10 0.00000000e+00 0.00000000e+00 1.62472701e-32] energy per atom = -8.07270067060467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0