element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 16:01:33 834.295737 593.8248 BFGS: 1 16:01:33 58.485267 150.7165 BFGS: 2 16:01:34 11.394233 181.7896 BFGS: 3 16:01:34 -35.795288 103.9437 BFGS: 4 16:01:34 -63.386986 83.3670 BFGS: 5 16:01:34 -83.475708 68.2822 BFGS: 6 16:01:34 -99.020308 56.9372 BFGS: 7 16:01:34 -112.627199 47.8658 BFGS: 8 16:01:34 -125.036941 39.8981 BFGS: 9 16:01:34 -135.446821 32.0385 BFGS: 10 16:01:34 -142.702941 23.4242 BFGS: 11 16:01:34 -146.044407 12.8591 BFGS: 12 16:01:34 -146.632509 9.7566 BFGS: 13 16:01:34 -147.823466 1.8797 BFGS: 14 16:01:35 -147.916195 0.6120 BFGS: 15 16:01:35 -147.947114 0.7189 BFGS: 16 16:01:35 -148.001450 1.6029 BFGS: 17 16:01:35 -148.062818 2.1626 BFGS: 18 16:01:35 -148.129599 2.5407 BFGS: 19 16:01:35 -148.199992 2.8236 BFGS: 20 16:01:35 -148.273093 3.0522 BFGS: 21 16:01:35 -148.348246 3.2471 BFGS: 22 16:01:35 -148.424940 3.4200 BFGS: 23 16:01:35 -148.502732 3.5782 BFGS: 24 16:01:35 -148.581116 3.7280 BFGS: 25 16:01:35 -148.661617 3.8599 BFGS: 26 16:01:35 -148.745139 3.9706 BFGS: 27 16:01:35 -148.832114 4.0599 BFGS: 28 16:01:35 -148.922627 4.1294 BFGS: 29 16:01:35 -149.016547 4.1817 BFGS: 30 16:01:35 -149.113635 4.2192 BFGS: 31 16:01:35 -149.213613 4.2443 BFGS: 32 16:01:35 -149.316204 4.2591 BFGS: 33 16:01:35 -149.421155 4.2654 BFGS: 34 16:01:35 -149.528243 4.2647 BFGS: 35 16:01:36 -149.637276 4.2581 BFGS: 36 16:01:36 -149.748092 4.2467 BFGS: 37 16:01:36 -149.860556 4.2312 BFGS: 38 16:01:36 -149.974557 4.2125 BFGS: 39 16:01:36 -150.090002 4.1909 BFGS: 40 16:01:36 -150.206817 4.1671 BFGS: 41 16:01:36 -150.324942 4.1413 BFGS: 42 16:01:36 -150.444329 4.1140 BFGS: 43 16:01:36 -150.564941 4.0854 BFGS: 44 16:01:36 -150.686747 4.0557 BFGS: 45 16:01:36 -150.809728 4.0252 BFGS: 46 16:01:36 -150.933868 3.9940 BFGS: 47 16:01:36 -151.059159 3.9623 BFGS: 48 16:01:36 -151.185594 3.9301 BFGS: 49 16:01:37 -151.313175 3.8976 BFGS: 50 16:01:37 -151.441903 3.8649 BFGS: 51 16:01:37 -151.571785 3.8321 BFGS: 52 16:01:37 -151.702831 3.7991 BFGS: 53 16:01:37 -151.835051 3.7662 BFGS: 54 16:01:37 -151.968459 3.7333 BFGS: 55 16:01:37 -152.103071 3.7004 BFGS: 56 16:01:37 -152.238989 3.6677 BFGS: 57 16:01:37 -152.376444 3.6334 BFGS: 58 16:01:37 -152.515116 3.5995 BFGS: 59 16:01:37 -152.655027 3.5660 BFGS: 60 16:01:37 -152.796204 3.5330 BFGS: 61 16:01:37 -152.938676 3.5004 BFGS: 62 16:01:37 -153.082474 3.4682 BFGS: 63 16:01:37 -153.227629 3.4365 BFGS: 64 16:01:37 -153.374172 3.4051 BFGS: 65 16:01:37 -153.522228 3.3741 BFGS: 66 16:01:37 -153.671804 3.3432 BFGS: 67 16:01:37 -153.822797 3.3128 BFGS: 68 16:01:37 -153.975291 3.2829 BFGS: 69 16:01:37 -154.129330 3.2533 BFGS: 70 16:01:37 -154.284952 3.2242 BFGS: 71 16:01:37 -154.442199 3.1956 BFGS: 72 16:01:37 -154.601230 3.1674 BFGS: 73 16:01:37 -154.762249 3.1383 BFGS: 74 16:01:37 -154.925295 3.1263 BFGS: 75 16:01:38 -155.091279 3.0953 BFGS: 76 16:01:38 -155.259186 3.0654 BFGS: 77 16:01:38 -155.428985 3.0364 BFGS: 78 16:01:38 -155.600730 3.0084 BFGS: 79 16:01:38 -155.774486 2.9813 BFGS: 80 16:01:38 -155.950321 2.9550 BFGS: 81 16:01:38 -156.128340 2.9233 BFGS: 82 16:01:38 -156.308630 2.8987 BFGS: 83 16:01:38 -156.491222 2.8749 BFGS: 84 16:01:38 -156.676189 2.8517 BFGS: 85 16:01:38 -156.863611 2.8293 BFGS: 86 16:01:38 -157.053575 2.8076 BFGS: 87 16:01:38 -157.246171 2.7865 BFGS: 88 16:01:38 -157.441495 2.7662 BFGS: 89 16:01:39 -157.639648 2.7465 BFGS: 90 16:01:39 -157.840737 2.7276 BFGS: 91 16:01:39 -158.044874 2.7093 BFGS: 92 16:01:39 -158.252180 2.6918 BFGS: 93 16:01:39 -158.462784 2.6751 BFGS: 94 16:01:39 -158.676821 2.6591 BFGS: 95 16:01:39 -158.894438 2.6439 BFGS: 96 16:01:39 -159.115791 2.6295 BFGS: 97 16:01:39 -159.341048 2.6160 BFGS: 98 16:01:39 -159.570388 2.6033 BFGS: 99 16:01:39 -159.804006 2.5915 BFGS: 100 16:01:39 -160.042109 2.5806 BFGS: 101 16:01:39 -160.284923 2.5708 BFGS: 102 16:01:39 -160.532693 2.5619 BFGS: 103 16:01:39 -160.785684 2.5541 BFGS: 104 16:01:39 -161.044183 2.5474 BFGS: 105 16:01:40 -161.308504 2.5419 BFGS: 106 16:01:40 -161.578992 2.5375 BFGS: 107 16:01:40 -161.856022 2.5345 BFGS: 108 16:01:40 -162.140008 2.5328 BFGS: 109 16:01:40 -162.431405 2.5326 BFGS: 110 16:01:40 -162.730718 2.5338 BFGS: 111 16:01:40 -163.038505 2.5366 BFGS: 112 16:01:40 -163.355390 2.5412 BFGS: 113 16:01:40 -163.682068 2.5475 BFGS: 114 16:01:40 -164.019320 2.5557 BFGS: 115 16:01:40 -164.368027 2.5660 BFGS: 116 16:01:40 -164.729185 2.5784 BFGS: 117 16:01:40 -165.103926 2.5932 BFGS: 118 16:01:40 -165.493546 2.6104 BFGS: 119 16:01:40 -165.899533 2.6304 BFGS: 120 16:01:40 -166.323607 2.6533 BFGS: 121 16:01:41 -166.767767 2.6793 BFGS: 122 16:01:41 -167.234352 2.7087 BFGS: 123 16:01:41 -167.727607 2.7418 BFGS: 124 16:01:41 -168.251097 2.7802 BFGS: 125 16:01:41 -168.807130 2.8230 BFGS: 126 16:01:41 -169.400455 2.8705 BFGS: 127 16:01:41 -170.036790 2.9233 BFGS: 128 16:01:41 -170.724342 2.9820 BFGS: 129 16:01:41 -171.475178 3.0495 BFGS: 130 16:01:42 -172.295781 3.1240 BFGS: 131 16:01:42 -173.199900 3.2066 BFGS: 132 16:01:42 -174.204977 3.2977 BFGS: 133 16:01:42 -175.332723 3.3999 BFGS: 134 16:01:42 -176.610485 3.5138 BFGS: 135 16:01:42 -178.074232 3.6414 BFGS: 136 16:01:42 -179.771480 3.7847 BFGS: 137 16:01:42 -181.765481 3.9465 BFGS: 138 16:01:42 -184.133762 4.1288 BFGS: 139 16:01:42 -186.982018 4.3356 BFGS: 140 16:01:43 -190.473459 4.5744 BFGS: 141 16:01:43 -194.821427 4.8529 BFGS: 142 16:01:43 -200.257153 5.1770 BFGS: 143 16:01:43 -206.928038 5.7925 BFGS: 144 16:01:43 -214.701514 6.7646 BFGS: 145 16:01:43 -223.397456 7.7640 BFGS: 146 16:01:43 -233.019431 8.7172 BFGS: 147 16:01:43 -243.488853 9.4822 BFGS: 148 16:01:43 -254.628655 9.8104 BFGS: 149 16:01:44 -266.250823 9.2712 BFGS: 150 16:01:44 -277.539746 8.7716 BFGS: 151 16:01:44 -285.566210 9.1028 BFGS: 152 16:01:44 -291.194723 9.2873 BFGS: 153 16:01:44 -295.625405 9.4335 BFGS: 154 16:01:44 -299.798389 9.6424 BFGS: 155 16:01:44 -304.154218 9.9027 BFGS: 156 16:01:44 -309.507155 10.3652 BFGS: 157 16:01:44 -315.595946 10.9105 BFGS: 158 16:01:45 -322.720115 11.5399 BFGS: 159 16:01:45 -331.038273 12.2121 BFGS: 160 16:01:45 -340.754203 12.9483 BFGS: 161 16:01:45 -352.034204 13.7276 BFGS: 162 16:01:45 -365.167879 14.5477 BFGS: 163 16:01:45 -380.368585 15.3556 BFGS: 164 16:01:45 -397.888426 16.0493 BFGS: 165 16:01:45 -417.873326 16.3841 BFGS: 166 16:01:45 -440.271682 15.8519 BFGS: 167 16:01:45 -464.690432 14.9436 BFGS: 168 16:01:45 -487.011009 13.6585 BFGS: 169 16:01:45 -498.468676 8.5161 BFGS: 170 16:01:45 -499.424206 7.1870 BFGS: 171 16:01:45 -500.154315 4.4813 BFGS: 172 16:01:46 -500.349716 2.9464 BFGS: 173 16:01:46 -500.748531 2.0501 BFGS: 174 16:01:46 -500.920576 1.1923 BFGS: 175 16:01:46 -501.043828 1.1461 BFGS: 176 16:01:46 -501.168325 1.3798 BFGS: 177 16:01:46 -501.300131 1.5526 BFGS: 178 16:01:46 -501.438436 1.6959 BFGS: 179 16:01:46 -501.581635 1.8280 BFGS: 180 16:01:46 -501.728129 1.9589 BFGS: 181 16:01:46 -501.876604 2.0946 BFGS: 182 16:01:46 -502.026247 2.2361 BFGS: 183 16:01:46 -502.176519 2.3818 BFGS: 184 16:01:47 -502.326986 2.5301 BFGS: 185 16:01:47 -502.477256 2.6794 BFGS: 186 16:01:47 -502.626971 2.8286 BFGS: 187 16:01:47 -502.775801 2.9765 BFGS: 188 16:01:47 -502.923447 3.1220 BFGS: 189 16:01:47 -503.069646 3.2642 BFGS: 190 16:01:47 -503.214171 3.4022 BFGS: 191 16:01:47 -503.357829 3.5351 BFGS: 192 16:01:47 -503.499050 3.6649 BFGS: 193 16:01:47 -503.638398 3.7869 BFGS: 194 16:01:47 -503.776484 3.9066 BFGS: 195 16:01:47 -503.912694 4.0181 BFGS: 196 16:01:47 -504.046728 4.1226 BFGS: 197 16:01:47 -504.179419 4.2193 BFGS: 198 16:01:48 -504.310124 4.3136 BFGS: 199 16:01:48 -504.438999 4.3967 BFGS: 200 16:01:48 -504.566111 4.4723 BFGS: 201 16:01:48 -504.691619 4.5402 BFGS: 202 16:01:48 -504.815689 4.6009 BFGS: 203 16:01:48 -504.938494 4.6545 BFGS: 204 16:01:48 -505.061108 4.7016 BFGS: 205 16:01:48 -505.182493 4.7477 BFGS: 206 16:01:48 -505.303144 4.7867 BFGS: 207 16:01:48 -505.423166 4.8206 BFGS: 208 16:01:49 -505.542689 4.8498 BFGS: 209 16:01:49 -505.661835 4.8747 BFGS: 210 16:01:49 -505.780719 4.8960 BFGS: 211 16:01:49 -505.899809 4.9139 BFGS: 212 16:01:49 -506.018383 4.9570 BFGS: 213 16:01:49 -506.136741 5.0070 BFGS: 214 16:01:49 -506.254894 5.0588 BFGS: 215 16:01:49 -506.372865 5.1118 BFGS: 216 16:01:49 -506.490683 5.1658 BFGS: 217 16:01:49 -506.608379 5.2608 BFGS: 218 16:01:49 -506.725994 5.3856 BFGS: 219 16:01:50 -506.843579 5.5111 BFGS: 220 16:01:50 -506.961199 5.6372 BFGS: 221 16:01:50 -507.078930 5.7636 BFGS: 222 16:01:50 -507.198462 5.8864 BFGS: 223 16:01:50 -507.317389 6.0111 BFGS: 224 16:01:50 -507.436460 6.1407 BFGS: 225 16:01:50 -507.556107 6.2703 BFGS: 226 16:01:50 -507.677475 6.3966 BFGS: 227 16:01:50 -507.797426 6.5264 BFGS: 228 16:01:50 -507.918178 6.6560 BFGS: 229 16:01:51 -508.039873 6.7840 BFGS: 230 16:01:51 -508.162682 6.9101 BFGS: 231 16:01:51 -508.286867 7.0298 BFGS: 232 16:01:51 -508.411197 7.1570 BFGS: 233 16:01:51 -508.537073 7.2804 BFGS: 234 16:01:51 -508.664637 7.4009 BFGS: 235 16:01:51 -508.793964 7.5191 BFGS: 236 16:01:51 -508.925112 7.6368 BFGS: 237 16:01:51 -509.057839 7.7507 BFGS: 238 16:01:51 -509.192297 7.8633 BFGS: 239 16:01:51 -509.328382 7.9746 BFGS: 240 16:01:52 -509.466062 8.0810 BFGS: 241 16:01:52 -509.603697 8.1927 BFGS: 242 16:01:52 -509.742579 8.3041 BFGS: 243 16:01:52 -509.882598 8.4148 BFGS: 244 16:01:52 -510.023667 8.5248 BFGS: 245 16:01:52 -510.165711 8.6343 BFGS: 246 16:01:52 -510.308661 8.7434 BFGS: 247 16:01:52 -510.452655 8.8520 BFGS: 248 16:01:52 -510.596703 8.9634 BFGS: 249 16:01:52 -510.742731 9.0713 BFGS: 250 16:01:53 -510.890834 9.1778 BFGS: 251 16:01:53 -511.039733 9.2832 BFGS: 252 16:01:53 -511.189082 9.3880 BFGS: 253 16:01:53 -511.339139 9.4922 BFGS: 254 16:01:53 -511.490297 9.5959 BFGS: 255 16:01:53 -511.643030 9.6987 BFGS: 256 16:01:53 -511.797892 9.8004 BFGS: 257 16:01:53 -511.955524 9.9006 BFGS: 258 16:01:53 -512.116646 9.9990 BFGS: 259 16:01:54 -512.282041 10.0951 BFGS: 260 16:01:54 -512.452545 10.1885 BFGS: 261 16:01:54 -512.629029 10.2788 BFGS: 262 16:01:54 -512.812381 10.3655 BFGS: 263 16:01:54 -513.003500 10.4483 BFGS: 264 16:01:54 -513.203786 10.5267 BFGS: 265 16:01:54 -513.417799 10.6010 BFGS: 266 16:01:54 -513.642304 10.6686 BFGS: 267 16:01:54 -513.878202 10.7304 BFGS: 268 16:01:54 -514.126336 10.7864 BFGS: 269 16:01:55 -514.387528 10.8364 BFGS: 270 16:01:55 -514.662578 10.8804 BFGS: 271 16:01:55 -514.952259 10.9181 BFGS: 272 16:01:55 -515.257315 10.9493 BFGS: 273 16:01:55 -515.578452 10.9739 BFGS: 274 16:01:55 -515.916339 10.9917 BFGS: 275 16:01:55 -516.271604 11.0027 BFGS: 276 16:01:55 -516.645655 11.0066 BFGS: 277 16:01:55 -517.038280 11.0036 BFGS: 278 16:01:56 -517.449957 10.9934 BFGS: 279 16:01:56 -517.881128 10.9762 BFGS: 280 16:01:56 -518.332188 10.9519 BFGS: 281 16:01:56 -518.803498 10.9206 BFGS: 282 16:01:56 -519.295383 10.8824 BFGS: 283 16:01:56 -519.808147 10.8373 BFGS: 284 16:01:56 -520.342074 10.7857 BFGS: 285 16:01:56 -520.897986 10.7252 BFGS: 286 16:01:56 -521.477536 10.6622 BFGS: 287 16:01:57 -522.079436 10.5921 BFGS: 288 16:01:57 -522.703907 10.6308 BFGS: 289 16:01:57 -523.351220 10.6931 BFGS: 290 16:01:57 -524.022000 10.7495 BFGS: 291 16:01:57 -524.717478 10.7951 BFGS: 292 16:01:57 -525.436982 10.8390 BFGS: 293 16:01:57 -526.181073 10.8897 BFGS: 294 16:01:57 -526.929455 10.9413 BFGS: 295 16:01:57 -527.643165 10.9811 BFGS: 296 16:01:58 -528.329368 11.0204 BFGS: 297 16:01:58 -528.990474 11.0599 BFGS: 298 16:01:58 -529.628726 11.1024 BFGS: 299 16:01:58 -530.244120 11.1449 BFGS: 300 16:01:58 -530.838287 11.1885 BFGS: 301 16:01:58 -531.413241 11.2447 BFGS: 302 16:01:58 -531.968056 11.2833 BFGS: 303 16:01:58 -532.506572 11.3266 BFGS: 304 16:01:58 -533.029033 11.3718 BFGS: 305 16:01:58 -533.538142 11.4214 BFGS: 306 16:01:59 -534.034182 11.4678 BFGS: 307 16:01:59 -534.515313 11.5122 BFGS: 308 16:01:59 -534.983031 11.5556 BFGS: 309 16:01:59 -535.438563 11.5977 BFGS: 310 16:01:59 -535.883045 11.6380 BFGS: 311 16:01:59 -536.318382 11.6603 BFGS: 312 16:01:59 -536.749348 11.7052 BFGS: 313 16:01:59 -537.169374 11.7422 BFGS: 314 16:01:59 -537.581590 11.7754 BFGS: 315 16:02:00 -537.987515 11.8056 BFGS: 316 16:02:00 -538.388331 11.8329 BFGS: 317 16:02:00 -538.785108 11.8574 BFGS: 318 16:02:00 -539.178841 11.8791 BFGS: 319 16:02:00 -539.574491 11.9006 BFGS: 320 16:02:00 -539.972181 11.9239 BFGS: 321 16:02:00 -540.369287 11.9427 BFGS: 322 16:02:00 -540.766462 11.9582 BFGS: 323 16:02:00 -541.164053 11.9711 BFGS: 324 16:02:01 -541.562389 11.9818 BFGS: 325 16:02:01 -541.961822 11.9907 BFGS: 326 16:02:01 -542.362735 11.9984 BFGS: 327 16:02:01 -542.765551 12.0051 BFGS: 328 16:02:01 -543.170954 12.0274 BFGS: 329 16:02:01 -543.579533 12.0260 BFGS: 330 16:02:01 -543.993479 12.0291 BFGS: 331 16:02:01 -544.411243 12.0327 BFGS: 332 16:02:01 -544.833667 12.0373 BFGS: 333 16:02:01 -545.261548 12.0432 BFGS: 334 16:02:02 -545.695766 12.0503 BFGS: 335 16:02:02 -546.137294 12.0589 BFGS: 336 16:02:02 -546.587216 12.0691 BFGS: 337 16:02:02 -547.046740 12.0809 BFGS: 338 16:02:02 -547.517217 12.0944 BFGS: 339 16:02:02 -548.000167 12.1095 BFGS: 340 16:02:02 -548.497302 12.1263 BFGS: 341 16:02:03 -549.010556 12.1447 BFGS: 342 16:02:03 -549.542123 12.1645 BFGS: 343 16:02:03 -550.094496 12.1854 BFGS: 344 16:02:03 -550.670854 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-1512.091680 29.5010 BFGS: 700 16:02:55 -1518.089564 30.0373 BFGS: 701 16:02:56 -1524.284107 30.5382 BFGS: 702 16:02:56 -1530.657695 31.0263 BFGS: 703 16:02:56 -1537.168864 31.4732 BFGS: 704 16:02:56 -1543.801383 31.9004 BFGS: 705 16:02:56 -1550.503699 32.2400 BFGS: 706 16:02:56 -1557.276887 32.5187 BFGS: 707 16:02:56 -1564.068497 32.7248 BFGS: 708 16:02:56 -1570.855275 32.8574 BFGS: 709 16:02:56 -1577.586720 32.9319 BFGS: 710 16:02:57 -1584.202167 32.8461 BFGS: 711 16:02:57 -1590.750927 32.6946 BFGS: 712 16:02:57 -1597.123289 32.3910 BFGS: 713 16:02:57 -1603.453292 32.0123 BFGS: 714 16:02:57 -1609.461913 31.3875 BFGS: 715 16:02:57 -1615.499875 30.7439 BFGS: 716 16:02:58 -1621.064756 29.7430 BFGS: 717 16:02:58 -1626.784633 28.8183 BFGS: 718 16:02:58 -1631.807263 27.4053 BFGS: 719 16:02:58 -1637.113662 26.1690 BFGS: 720 16:02:58 -1641.637626 24.3986 BFGS: 721 16:02:59 -1646.319711 22.7602 BFGS: 722 16:02:59 -1650.371591 20.6905 BFGS: 723 16:02:59 -1654.380282 18.5752 BFGS: 724 16:02:59 -1657.894471 16.1642 BFGS: 725 16:02:59 -1661.220422 13.6733 BFGS: 726 16:03:00 -1664.079834 11.4952 BFGS: 727 16:03:00 -1666.654143 9.8978 BFGS: 728 16:03:00 -1668.696791 8.0220 BFGS: 729 16:03:00 -1670.288534 6.3528 BFGS: 730 16:03:00 -1671.034815 4.8306 BFGS: 731 16:03:01 -1671.336834 4.1574 BFGS: 732 16:03:01 -1671.925216 3.0382 BFGS: 733 16:03:01 -1672.161894 3.1564 BFGS: 734 16:03:01 -1672.233371 3.0534 BFGS: 735 16:03:01 -1672.260863 2.9158 BFGS: 736 16:03:02 -1672.274196 2.7622 BFGS: 737 16:03:02 -1672.277686 2.6949 BFGS: 738 16:03:02 -1672.279138 2.6607 BFGS: 739 16:03:03 -1672.279936 2.6470 BFGS: 740 16:03:03 -1672.280402 2.6379 BFGS: 741 16:03:03 -1672.280616 2.6379 BFGS: 742 16:03:03 -1672.280714 2.6375 BFGS: 743 16:03:03 -1672.280751 2.6390 BFGS: 744 16:03:04 -1672.280775 2.6405 BFGS: 745 16:03:04 -1672.280784 2.6411 BFGS: 746 16:03:04 -1672.280863 2.6441 BFGS: 747 16:03:04 -1672.281017 2.6477 BFGS: 748 16:03:04 -1672.281473 2.6537 BFGS: 749 16:03:05 -1672.282612 2.6615 BFGS: 750 16:03:05 -1672.285628 2.6703 BFGS: 751 16:03:05 -1672.293365 2.6739 BFGS: 752 16:03:05 -1672.312964 2.6519 BFGS: 753 16:03:05 -1672.359818 2.5475 BFGS: 754 16:03:06 -1672.458252 2.2772 BFGS: 755 16:03:06 -1672.610930 2.3940 BFGS: 756 16:03:06 -1672.743798 1.4785 BFGS: 757 16:03:07 -1672.792405 0.3387 BFGS: 758 16:03:07 -1672.797755 0.0432 BFGS: 759 16:03:07 -1672.797904 0.0045 BFGS: 760 16:03:07 -1672.797905 0.0005 BFGS: 761 16:03:07 -1672.797905 0.0001 BFGS: 762 16:03:08 -1672.797905 0.0000 BFGS: 763 16:03:08 -1672.797905 0.0000 BFGS: 764 16:03:08 -1672.797905 0.0000 BFGS: 765 16:03:08 -1672.797905 0.0000 Minimization converged after 765 steps. Maximum force component: 5.652151796438932e-09 eV/Angstrom Maximum stress component: 8.503589378948264e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.05288145e-18 4.10576290e-18 3.48993014e-01] [6.65229692e-17 1.56235878e-16 8.48993014e-01] [6.66666667e-01 3.33333333e-01 6.82326347e-01] [6.66666667e-01 3.33333333e-01 1.82326347e-01] [3.33333333e-01 6.66666667e-01 1.56596808e-02] [3.33333333e-01 6.66666667e-01 5.15659681e-01] [6.25451476e-01 9.77268968e-01 1.73551825e-01] [2.27310318e-02 6.48182508e-01 1.73551825e-01] [3.51817492e-01 3.74548524e-01 1.73551825e-01] [2.27310318e-02 3.74548524e-01 6.73551825e-01] [3.51817492e-01 9.77268968e-01 6.73551825e-01] [6.25451476e-01 6.48182508e-01 6.73551825e-01] [2.92118143e-01 3.10602302e-01 5.06885159e-01] [6.89397698e-01 9.81515841e-01 5.06885159e-01] [1.84841586e-02 7.07881857e-01 5.06885159e-01] [6.89397698e-01 7.07881857e-01 6.88515853e-03] [1.84841586e-02 3.10602302e-01 6.88515853e-03] [2.92118143e-01 9.81515841e-01 6.88515853e-03] [9.58784810e-01 6.43935635e-01 8.40218492e-01] [3.56064365e-01 3.14849175e-01 8.40218492e-01] [6.85150825e-01 4.12151904e-02 8.40218492e-01] [3.56064365e-01 4.12151904e-02 3.40218492e-01] [6.85150825e-01 6.43935635e-01 3.40218492e-01] [9.58784810e-01 3.14849175e-01 3.40218492e-01] [4.85679373e-17 9.71358746e-17 3.95456085e-02] [6.23279867e-17 1.47845913e-16 5.39545609e-01] [6.66666667e-01 3.33333333e-01 3.72878942e-01] [6.66666667e-01 3.33333333e-01 8.72878942e-01] [3.33333333e-01 6.66666667e-01 7.06212275e-01] [3.33333333e-01 6.66666667e-01 2.06212275e-01] [4.97107877e-01 1.52598191e-01 5.14868632e-01] [8.47401809e-01 3.44509686e-01 5.14868632e-01] [6.55490314e-01 5.02892123e-01 5.14868632e-01] [8.47401809e-01 5.02892123e-01 1.48686318e-02] [6.55490314e-01 1.52598191e-01 1.48686318e-02] [4.97107877e-01 3.44509686e-01 1.48686318e-02] [1.63774543e-01 4.85931524e-01 8.48201965e-01] [5.14068476e-01 6.77843019e-01 8.48201965e-01] [3.22156981e-01 8.36225457e-01 8.48201965e-01] [5.14068476e-01 8.36225457e-01 3.48201965e-01] [3.22156981e-01 4.85931524e-01 3.48201965e-01] [1.63774543e-01 6.77843019e-01 3.48201965e-01] [8.30441210e-01 8.19264858e-01 1.81535298e-01] [1.80735142e-01 1.11763523e-02 1.81535298e-01] [9.88823648e-01 1.69558790e-01 1.81535298e-01] [1.80735142e-01 1.69558790e-01 6.81535298e-01] [9.88823648e-01 8.19264858e-01 6.81535298e-01] [8.30441210e-01 1.11763523e-02 6.81535298e-01]] cellpar = Cell([[4.305714240597777, 1.8390883987137221e-16, 1.2973576432305618e-15], [-2.1528571202988886, 3.7288579137942426, 2.1143887417138944e-15], [1.882616675245534e-15, 4.267869405494303e-15, 7.124645533853493]]) forces = [[-4.80762206e-25 -1.08988215e-24 -1.81941462e-09] [-4.80762206e-25 -1.08988215e-24 -1.81941462e-09] [-4.80762206e-25 -1.08988215e-24 -1.81941462e-09] [-4.80762206e-25 -1.08988215e-24 -1.81941462e-09] [-4.80810513e-25 -1.08988215e-24 -1.81941462e-09] [-4.80762206e-25 -1.08988215e-24 -1.81941462e-09] [-3.26192084e-09 -1.02058395e-09 3.05394117e-09] [ 2.51481205e-09 -2.31461434e-09 3.05394117e-09] [ 7.47108790e-10 3.33519829e-09 3.05394117e-09] [-7.47108790e-10 3.33519829e-09 3.05394117e-09] [ 3.26192084e-09 -1.02058395e-09 3.05394117e-09] [-2.51481205e-09 -2.31461434e-09 3.05394117e-09] [-3.26192084e-09 -1.02058395e-09 3.05394117e-09] [ 2.51481205e-09 -2.31461434e-09 3.05394117e-09] [ 7.47108790e-10 3.33519829e-09 3.05394117e-09] [-7.47108790e-10 3.33519829e-09 3.05394117e-09] [ 3.26192084e-09 -1.02058395e-09 3.05394117e-09] [-2.51481205e-09 -2.31461434e-09 3.05394117e-09] [-3.26192084e-09 -1.02058395e-09 3.05394117e-09] [ 2.51481205e-09 -2.31461434e-09 3.05394117e-09] [ 7.47108790e-10 3.33519829e-09 3.05394117e-09] [-7.47108790e-10 3.33519829e-09 3.05394117e-09] [ 3.26192084e-09 -1.02058395e-09 3.05394117e-09] [-2.51481205e-09 -2.31461434e-09 3.05394117e-09] [ 1.49371809e-24 3.38546825e-24 5.65215180e-09] [ 1.49391132e-24 3.38580293e-24 5.65215180e-09] [ 1.49371809e-24 3.38546825e-24 5.65215180e-09] [ 1.49391132e-24 3.38580293e-24 5.65215180e-09] [ 1.49371809e-24 3.38546825e-24 5.65215180e-09] [ 1.49391132e-24 3.38580293e-24 5.65215180e-09] [ 2.45554524e-09 1.30368504e-09 -4.33152084e-09] [-2.35679698e-09 1.47472204e-09 -4.33152084e-09] [-9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [ 9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [-2.45554524e-09 1.30368504e-09 -4.33152084e-09] [ 2.35679698e-09 1.47472204e-09 -4.33152084e-09] [ 2.45554524e-09 1.30368504e-09 -4.33152084e-09] [-2.35679698e-09 1.47472204e-09 -4.33152084e-09] [-9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [ 9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [-2.45554524e-09 1.30368504e-09 -4.33152084e-09] [ 2.35679698e-09 1.47472204e-09 -4.33152084e-09] [ 2.45554524e-09 1.30368504e-09 -4.33152084e-09] [-2.35679698e-09 1.47472204e-09 -4.33152084e-09] [-9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [ 9.87482579e-11 -2.77840708e-09 -4.33152084e-09] [-2.45554524e-09 1.30368504e-09 -4.33152084e-09] [ 2.35679698e-09 1.47472204e-09 -4.33152084e-09]] stress = [-8.50358938e-10 -8.50358938e-10 -6.35130837e-10 2.58087514e-24 9.70623460e-25 3.87897390e-26] energy per atom = -34.84995635273505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0