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 11:29:48 834.295737 593.824763 BFGS: 1 11:29:48 58.485267 150.716513 BFGS: 2 11:29:49 11.394233 181.789577 BFGS: 3 11:29:49 -35.795288 103.943744 BFGS: 4 11:29:50 -63.386986 83.366980 BFGS: 5 11:29:51 -83.475708 68.282234 BFGS: 6 11:29:51 -99.020308 56.937231 BFGS: 7 11:29:52 -112.627199 47.865799 BFGS: 8 11:29:52 -125.036941 39.898144 BFGS: 9 11:29:53 -135.446821 32.038480 BFGS: 10 11:29:53 -142.702941 23.424197 BFGS: 11 11:29:53 -146.044407 12.859144 BFGS: 12 11:29:54 -146.632509 9.756598 BFGS: 13 11:29:54 -147.823466 1.879680 BFGS: 14 11:29:54 -147.916195 0.611958 BFGS: 15 11:29:54 -147.947114 0.718947 BFGS: 16 11:29:55 -148.001450 1.602878 BFGS: 17 11:29:55 -148.062818 2.162571 BFGS: 18 11:29:55 -148.129599 2.540656 BFGS: 19 11:29:56 -148.199992 2.823600 BFGS: 20 11:29:57 -148.273093 3.052249 BFGS: 21 11:29:57 -148.348246 3.247141 BFGS: 22 11:29:57 -148.424940 3.419956 BFGS: 23 11:29:57 -148.502732 3.578235 BFGS: 24 11:29:58 -148.581116 3.728027 BFGS: 25 11:29:59 -148.661617 3.859948 BFGS: 26 11:29:59 -148.745139 3.970607 BFGS: 27 11:30:00 -148.832114 4.059882 BFGS: 28 11:30:00 -148.922627 4.129431 BFGS: 29 11:30:01 -149.016547 4.181674 BFGS: 30 11:30:01 -149.113635 4.219166 BFGS: 31 11:30:02 -149.213613 4.244289 BFGS: 32 11:30:02 -149.316204 4.259125 BFGS: 33 11:30:03 -149.421155 4.265437 BFGS: 34 11:30:03 -149.528243 4.264694 BFGS: 35 11:30:03 -149.637276 4.258108 BFGS: 36 11:30:04 -149.748092 4.246680 BFGS: 37 11:30:04 -149.860556 4.231236 BFGS: 38 11:30:04 -149.974557 4.212457 BFGS: 39 11:30:04 -150.090002 4.190911 BFGS: 40 11:30:05 -150.206817 4.167069 BFGS: 41 11:30:05 -150.324942 4.141326 BFGS: 42 11:30:05 -150.444329 4.114012 BFGS: 43 11:30:06 -150.564941 4.085407 BFGS: 44 11:30:06 -150.686747 4.055746 BFGS: 45 11:30:06 -150.809728 4.025227 BFGS: 46 11:30:06 -150.933868 3.994022 BFGS: 47 11:30:07 -151.059159 3.962274 BFGS: 48 11:30:07 -151.185594 3.930106 BFGS: 49 11:30:07 -151.313175 3.897624 BFGS: 50 11:30:07 -151.441903 3.864920 BFGS: 51 11:30:07 -151.571785 3.832069 BFGS: 52 11:30:08 -151.702831 3.799141 BFGS: 53 11:30:08 -151.835051 3.766193 BFGS: 54 11:30:08 -151.968459 3.733274 BFGS: 55 11:30:08 -152.103071 3.700429 BFGS: 56 11:30:08 -152.238989 3.667696 BFGS: 57 11:30:08 -152.376444 3.633369 BFGS: 58 11:30:08 -152.515116 3.599487 BFGS: 59 11:30:09 -152.655027 3.566043 BFGS: 60 11:30:09 -152.796204 3.533024 BFGS: 61 11:30:09 -152.938676 3.500424 BFGS: 62 11:30:10 -153.082474 3.468235 BFGS: 63 11:30:10 -153.227629 3.436452 BFGS: 64 11:30:10 -153.374172 3.405071 BFGS: 65 11:30:11 -153.522228 3.374091 BFGS: 66 11:30:11 -153.671804 3.343217 BFGS: 67 11:30:11 -153.822797 3.312817 BFGS: 68 11:30:12 -153.975291 3.282860 BFGS: 69 11:30:12 -154.129330 3.253338 BFGS: 70 11:30:12 -154.284952 3.224249 BFGS: 71 11:30:13 -154.442199 3.195592 BFGS: 72 11:30:13 -154.601230 3.167368 BFGS: 73 11:30:13 -154.762249 3.138303 BFGS: 74 11:30:14 -154.925295 3.126292 BFGS: 75 11:30:14 -155.091279 3.095308 BFGS: 76 11:30:14 -155.259186 3.065365 BFGS: 77 11:30:15 -155.428985 3.036425 BFGS: 78 11:30:15 -155.600730 3.008424 BFGS: 79 11:30:15 -155.774486 2.981305 BFGS: 80 11:30:16 -155.950321 2.955021 BFGS: 81 11:30:16 -156.128340 2.923305 BFGS: 82 11:30:17 -156.308630 2.898725 BFGS: 83 11:30:17 -156.491222 2.874874 BFGS: 84 11:30:17 -156.676189 2.851737 BFGS: 85 11:30:17 -156.863611 2.829302 BFGS: 86 11:30:17 -157.053575 2.807564 BFGS: 87 11:30:18 -157.246171 2.786519 BFGS: 88 11:30:18 -157.441495 2.766168 BFGS: 89 11:30:18 -157.639648 2.746516 BFGS: 90 11:30:19 -157.840737 2.727570 BFGS: 91 11:30:19 -158.044874 2.709341 BFGS: 92 11:30:19 -158.252180 2.691842 BFGS: 93 11:30:20 -158.462784 2.675090 BFGS: 94 11:30:20 -158.676821 2.659103 BFGS: 95 11:30:20 -158.894438 2.643903 BFGS: 96 11:30:20 -159.115791 2.629513 BFGS: 97 11:30:21 -159.341048 2.615962 BFGS: 98 11:30:21 -159.570388 2.603277 BFGS: 99 11:30:22 -159.804006 2.591492 BFGS: 100 11:30:22 -160.042109 2.580641 BFGS: 101 11:30:22 -160.284923 2.570763 BFGS: 102 11:30:23 -160.532693 2.561899 BFGS: 103 11:30:23 -160.785684 2.554094 BFGS: 104 11:30:23 -161.044183 2.547398 BFGS: 105 11:30:24 -161.308504 2.541864 BFGS: 106 11:30:24 -161.578992 2.537549 BFGS: 107 11:30:25 -161.856022 2.534515 BFGS: 108 11:30:25 -162.140008 2.532831 BFGS: 109 11:30:25 -162.431405 2.532570 BFGS: 110 11:30:26 -162.730718 2.533813 BFGS: 111 11:30:26 -163.038505 2.536648 BFGS: 112 11:30:27 -163.355390 2.541171 BFGS: 113 11:30:27 -163.682068 2.547486 BFGS: 114 11:30:28 -164.019320 2.555710 BFGS: 115 11:30:28 -164.368027 2.565969 BFGS: 116 11:30:28 -164.729185 2.578404 BFGS: 117 11:30:28 -165.103926 2.593169 BFGS: 118 11:30:29 -165.493546 2.610437 BFGS: 119 11:30:29 -165.899533 2.630398 BFGS: 120 11:30:29 -166.323607 2.653266 BFGS: 121 11:30:29 -166.767767 2.679279 BFGS: 122 11:30:30 -167.234352 2.708706 BFGS: 123 11:30:30 -167.727607 2.741846 BFGS: 124 11:30:30 -168.251097 2.780237 BFGS: 125 11:30:30 -168.807130 2.822965 BFGS: 126 11:30:30 -169.400455 2.870481 BFGS: 127 11:30:30 -170.036790 2.923292 BFGS: 128 11:30:30 -170.724342 2.981978 BFGS: 129 11:30:31 -171.475178 3.049480 BFGS: 130 11:30:31 -172.295781 3.124034 BFGS: 131 11:30:32 -173.199900 3.206580 BFGS: 132 11:30:32 -174.204977 3.297737 BFGS: 133 11:30:32 -175.332723 3.399866 BFGS: 134 11:30:33 -176.610485 3.513835 BFGS: 135 11:30:33 -178.074232 3.641384 BFGS: 136 11:30:33 -179.771480 3.784690 BFGS: 137 11:30:33 -181.765481 3.946471 BFGS: 138 11:30:34 -184.133762 4.128800 BFGS: 139 11:30:34 -186.982018 4.335565 BFGS: 140 11:30:34 -190.473459 4.574436 BFGS: 141 11:30:35 -194.821427 4.852870 BFGS: 142 11:30:35 -200.257153 5.177013 BFGS: 143 11:30:35 -206.928038 5.792473 BFGS: 144 11:30:35 -214.701514 6.764585 BFGS: 145 11:30:35 -223.397456 7.763965 BFGS: 146 11:30:36 -233.019431 8.717152 BFGS: 147 11:30:36 -243.488853 9.482176 BFGS: 148 11:30:36 -254.628655 9.810424 BFGS: 149 11:30:36 -266.250823 9.271193 BFGS: 150 11:30:36 -277.539746 8.771553 BFGS: 151 11:30:36 -285.566210 9.102842 BFGS: 152 11:30:36 -291.194723 9.287348 BFGS: 153 11:30:37 -295.625405 9.433451 BFGS: 154 11:30:37 -299.798389 9.642370 BFGS: 155 11:30:37 -304.154218 9.902694 BFGS: 156 11:30:38 -309.507155 10.365237 BFGS: 157 11:30:38 -315.595946 10.910519 BFGS: 158 11:30:38 -322.720115 11.539870 BFGS: 159 11:30:38 -331.038273 12.212092 BFGS: 160 11:30:38 -340.754203 12.948257 BFGS: 161 11:30:38 -352.034204 13.727639 BFGS: 162 11:30:39 -365.167879 14.547705 BFGS: 163 11:30:39 -380.368585 15.355551 BFGS: 164 11:30:39 -397.888426 16.049347 BFGS: 165 11:30:40 -417.873326 16.384136 BFGS: 166 11:30:40 -440.271682 15.851923 BFGS: 167 11:30:40 -464.690432 14.943627 BFGS: 168 11:30:41 -487.011009 13.658529 BFGS: 169 11:30:41 -498.468676 8.516150 BFGS: 170 11:30:41 -499.424206 7.187037 BFGS: 171 11:30:41 -500.154315 4.481329 BFGS: 172 11:30:41 -500.349716 2.946431 BFGS: 173 11:30:42 -500.748531 2.050087 BFGS: 174 11:30:42 -500.920576 1.192314 BFGS: 175 11:30:42 -501.043828 1.146100 BFGS: 176 11:30:43 -501.168325 1.379844 BFGS: 177 11:30:43 -501.300131 1.552644 BFGS: 178 11:30:43 -501.438436 1.695894 BFGS: 179 11:30:43 -501.581635 1.827984 BFGS: 180 11:30:44 -501.728129 1.958874 BFGS: 181 11:30:44 -501.876604 2.094606 BFGS: 182 11:30:44 -502.026247 2.236092 BFGS: 183 11:30:45 -502.176519 2.381821 BFGS: 184 11:30:45 -502.326986 2.530084 BFGS: 185 11:30:45 -502.477256 2.679427 BFGS: 186 11:30:45 -502.626971 2.828594 BFGS: 187 11:30:46 -502.775801 2.976458 BFGS: 188 11:30:46 -502.923447 3.121977 BFGS: 189 11:30:47 -503.069646 3.264179 BFGS: 190 11:30:47 -503.214171 3.402157 BFGS: 191 11:30:47 -503.357829 3.535081 BFGS: 192 11:30:47 -503.499050 3.664867 BFGS: 193 11:30:47 -503.638398 3.786853 BFGS: 194 11:30:48 -503.776484 3.906585 BFGS: 195 11:30:48 -503.912694 4.018087 BFGS: 196 11:30:48 -504.046728 4.122606 BFGS: 197 11:30:49 -504.179419 4.219339 BFGS: 198 11:30:49 -504.310124 4.313564 BFGS: 199 11:30:49 -504.438999 4.396742 BFGS: 200 11:30:49 -504.566111 4.472303 BFGS: 201 11:30:49 -504.691619 4.540243 BFGS: 202 11:30:49 -504.815689 4.600860 BFGS: 203 11:30:50 -504.938494 4.654514 BFGS: 204 11:30:50 -505.061108 4.701627 BFGS: 205 11:30:50 -505.182493 4.747672 BFGS: 206 11:30:50 -505.303144 4.786730 BFGS: 207 11:30:51 -505.423166 4.820570 BFGS: 208 11:30:51 -505.542689 4.849750 BFGS: 209 11:30:51 -505.661835 4.874736 BFGS: 210 11:30:52 -505.780719 4.895979 BFGS: 211 11:30:52 -505.899809 4.913912 BFGS: 212 11:30:52 -506.018383 4.956971 BFGS: 213 11:30:53 -506.136741 5.007008 BFGS: 214 11:30:53 -506.254894 5.058759 BFGS: 215 11:30:53 -506.372865 5.111821 BFGS: 216 11:30:54 -506.490683 5.165843 BFGS: 217 11:30:54 -506.608379 5.260833 BFGS: 218 11:30:54 -506.725994 5.385628 BFGS: 219 11:30:55 -506.843579 5.511132 BFGS: 220 11:30:55 -506.961199 5.637172 BFGS: 221 11:30:55 -507.078930 5.763574 BFGS: 222 11:30:55 -507.198462 5.886422 BFGS: 223 11:30:55 -507.317389 6.011097 BFGS: 224 11:30:55 -507.436460 6.140719 BFGS: 225 11:30:56 -507.556107 6.270347 BFGS: 226 11:30:56 -507.677475 6.396632 BFGS: 227 11:30:56 -507.797426 6.526423 BFGS: 228 11:30:56 -507.918178 6.656035 BFGS: 229 11:30:57 -508.039873 6.783989 BFGS: 230 11:30:57 -508.162682 6.910065 BFGS: 231 11:30:57 -508.286867 7.029844 BFGS: 232 11:30:57 -508.411197 7.156980 BFGS: 233 11:30:57 -508.537073 7.280355 BFGS: 234 11:30:58 -508.664637 7.400942 BFGS: 235 11:30:58 -508.793964 7.519075 BFGS: 236 11:30:58 -508.925112 7.636785 BFGS: 237 11:30:58 -509.057839 7.750658 BFGS: 238 11:30:58 -509.192297 7.863335 BFGS: 239 11:30:58 -509.328382 7.974592 BFGS: 240 11:30:59 -509.466062 8.081002 BFGS: 241 11:30:59 -509.603697 8.192723 BFGS: 242 11:30:59 -509.742579 8.304121 BFGS: 243 11:30:59 -509.882598 8.414787 BFGS: 244 11:30:59 -510.023667 8.524808 BFGS: 245 11:31:00 -510.165711 8.634299 BFGS: 246 11:31:00 -510.308661 8.743354 BFGS: 247 11:31:00 -510.452655 8.852041 BFGS: 248 11:31:00 -510.596703 8.963391 BFGS: 249 11:31:00 -510.742731 9.071331 BFGS: 250 11:31:01 -510.890834 9.177848 BFGS: 251 11:31:01 -511.039733 9.283195 BFGS: 252 11:31:01 -511.189082 9.387963 BFGS: 253 11:31:02 -511.339139 9.492213 BFGS: 254 11:31:02 -511.490297 9.595858 BFGS: 255 11:31:02 -511.643030 9.698678 BFGS: 256 11:31:02 -511.797892 9.800380 BFGS: 257 11:31:03 -511.955524 9.900616 BFGS: 258 11:31:03 -512.116646 9.998996 BFGS: 259 11:31:03 -512.282041 10.095104 BFGS: 260 11:31:03 -512.452545 10.188510 BFGS: 261 11:31:04 -512.629029 10.278783 BFGS: 262 11:31:04 -512.812381 10.365499 BFGS: 263 11:31:04 -513.003500 10.448256 BFGS: 264 11:31:05 -513.203786 10.526670 BFGS: 265 11:31:05 -513.417799 10.601016 BFGS: 266 11:31:05 -513.642304 10.668641 BFGS: 267 11:31:05 -513.878202 10.730399 BFGS: 268 11:31:05 -514.126336 10.786377 BFGS: 269 11:31:05 -514.387528 10.836443 BFGS: 270 11:31:06 -514.662578 10.880408 BFGS: 271 11:31:06 -514.952259 10.918082 BFGS: 272 11:31:06 -515.257315 10.949289 BFGS: 273 11:31:06 -515.578452 10.973873 BFGS: 274 11:31:06 -515.916339 10.991700 BFGS: 275 11:31:07 -516.271604 11.002658 BFGS: 276 11:31:07 -516.645655 11.006608 BFGS: 277 11:31:07 -517.038280 11.003550 BFGS: 278 11:31:08 -517.449957 10.993414 BFGS: 279 11:31:08 -517.881128 10.976185 BFGS: 280 11:31:08 -518.332188 10.951888 BFGS: 281 11:31:08 -518.803498 10.920580 BFGS: 282 11:31:09 -519.295383 10.882354 BFGS: 283 11:31:09 -519.808147 10.837338 BFGS: 284 11:31:10 -520.342074 10.785695 BFGS: 285 11:31:10 -520.897986 10.725242 BFGS: 286 11:31:10 -521.477536 10.662230 BFGS: 287 11:31:11 -522.079436 10.592052 BFGS: 288 11:31:11 -522.703907 10.630822 BFGS: 289 11:31:11 -523.351220 10.693055 BFGS: 290 11:31:11 -524.022000 10.749504 BFGS: 291 11:31:11 -524.717478 10.795129 BFGS: 292 11:31:12 -525.436982 10.838993 BFGS: 293 11:31:12 -526.181073 10.889695 BFGS: 294 11:31:12 -526.929455 10.941281 BFGS: 295 11:31:12 -527.643165 10.981070 BFGS: 296 11:31:12 -528.329368 11.020447 BFGS: 297 11:31:13 -528.990474 11.059924 BFGS: 298 11:31:13 -529.628726 11.102369 BFGS: 299 11:31:13 -530.244120 11.144927 BFGS: 300 11:31:13 -530.838287 11.188544 BFGS: 301 11:31:13 -531.413241 11.244679 BFGS: 302 11:31:14 -531.968056 11.283319 BFGS: 303 11:31:14 -532.506572 11.326603 BFGS: 304 11:31:14 -533.029033 11.371803 BFGS: 305 11:31:14 -533.538142 11.421450 BFGS: 306 11:31:14 -534.034182 11.467774 BFGS: 307 11:31:15 -534.515313 11.512233 BFGS: 308 11:31:15 -534.983031 11.555597 BFGS: 309 11:31:15 -535.438563 11.597656 BFGS: 310 11:31:15 -535.883045 11.638048 BFGS: 311 11:31:15 -536.318382 11.660283 BFGS: 312 11:31:16 -536.749348 11.705204 BFGS: 313 11:31:16 -537.169374 11.742192 BFGS: 314 11:31:16 -537.581590 11.775399 BFGS: 315 11:31:16 -537.987515 11.805598 BFGS: 316 11:31:17 -538.388331 11.832932 BFGS: 317 11:31:17 -538.785108 11.857434 BFGS: 318 11:31:17 -539.178841 11.879121 BFGS: 319 11:31:17 -539.574491 11.900573 BFGS: 320 11:31:18 -539.972181 11.923887 BFGS: 321 11:31:18 -540.369287 11.942688 BFGS: 322 11:31:18 -540.766462 11.958226 BFGS: 323 11:31:18 -541.164053 11.971095 BFGS: 324 11:31:19 -541.562389 11.981787 BFGS: 325 11:31:19 -541.961822 11.990743 BFGS: 326 11:31:19 -542.362735 11.998370 BFGS: 327 11:31:20 -542.765551 12.005052 BFGS: 328 11:31:20 -543.170954 12.027357 BFGS: 329 11:31:20 -543.579533 12.026034 BFGS: 330 11:31:20 -543.993479 12.029058 BFGS: 331 11:31:20 -544.411243 12.032677 BFGS: 332 11:31:21 -544.833667 12.037324 BFGS: 333 11:31:21 -545.261548 12.043161 BFGS: 334 11:31:21 -545.695766 12.050329 BFGS: 335 11:31:22 -546.137294 12.058945 BFGS: 336 11:31:22 -546.587216 12.069108 BFGS: 337 11:31:22 -547.046740 12.080894 BFGS: 338 11:31:22 -547.517217 12.094353 BFGS: 339 11:31:22 -548.000167 12.109502 BFGS: 340 11:31:23 -548.497302 12.126312 BFGS: 341 11:31:23 -549.010556 12.144698 BFGS: 342 11:31:23 -549.542123 12.164494 BFGS: 343 11:31:23 -550.094496 12.185438 BFGS: 344 11:31:23 -550.670854 12.211558 BFGS: 345 11:31:23 -551.277859 12.234302 BFGS: 346 11:31:24 -551.915199 12.254995 BFGS: 347 11:31:24 -552.595651 12.278390 BFGS: 348 11:31:24 -553.320214 12.295952 BFGS: 349 11:31:24 -554.088560 12.305455 BFGS: 350 11:31:25 -554.907808 12.307065 BFGS: 351 11:31:25 -555.768342 12.298099 BFGS: 352 11:31:25 -556.626646 12.277797 BFGS: 353 11:31:25 -557.485177 12.245884 BFGS: 354 11:31:25 -558.346148 12.206485 BFGS: 355 11:31:26 -559.213610 12.150260 BFGS: 356 11:31:26 -560.089472 12.083419 BFGS: 357 11:31:26 -560.977944 12.002317 BFGS: 358 11:31:27 -561.879210 11.912673 BFGS: 359 11:31:27 -562.796137 11.812200 BFGS: 360 11:31:27 -563.733780 11.710616 BFGS: 361 11:31:27 -564.700728 11.573574 BFGS: 362 11:31:28 -565.684570 11.450110 BFGS: 363 11:31:28 -566.692850 11.306075 BFGS: 364 11:31:28 -567.730089 11.161872 BFGS: 365 11:31:29 -568.790809 11.019979 BFGS: 366 11:31:29 -569.878239 10.873853 BFGS: 367 11:31:29 -570.993733 10.726369 BFGS: 368 11:31:29 -572.138750 10.577644 BFGS: 369 11:31:29 -573.314395 10.459167 BFGS: 370 11:31:29 -574.521682 10.510800 BFGS: 371 11:31:29 -575.762083 10.564668 BFGS: 372 11:31:30 -577.036095 10.619869 BFGS: 373 11:31:30 -578.344241 10.676891 BFGS: 374 11:31:30 -579.686995 10.739416 BFGS: 375 11:31:30 -581.067672 10.798952 BFGS: 376 11:31:30 -582.482026 10.860999 BFGS: 377 11:31:30 -583.932330 10.938920 BFGS: 378 11:31:30 -585.423347 11.004714 BFGS: 379 11:31:31 -586.945881 11.087186 BFGS: 380 11:31:31 -588.506954 11.156837 BFGS: 381 11:31:31 -590.101937 11.228291 BFGS: 382 11:31:31 -591.730344 11.301360 BFGS: 383 11:31:32 -593.393758 11.375211 BFGS: 384 11:31:32 -595.091122 11.449958 BFGS: 385 11:31:32 -596.817520 11.526002 BFGS: 386 11:31:32 -598.578932 11.717057 BFGS: 387 11:31:32 -600.370834 11.929149 BFGS: 388 11:31:32 -602.193644 12.138326 BFGS: 389 11:31:33 -604.045408 12.343998 BFGS: 390 11:31:33 -605.925406 12.545722 BFGS: 391 11:31:34 -607.832230 12.742949 BFGS: 392 11:31:34 -609.764777 12.935157 BFGS: 393 11:31:34 -611.721765 13.129261 BFGS: 394 11:31:35 -613.702888 13.315202 BFGS: 395 11:31:35 -615.705024 13.487994 BFGS: 396 11:31:35 -617.728087 13.654081 BFGS: 397 11:31:36 -619.769940 13.812585 BFGS: 398 11:31:36 -621.829615 13.962847 BFGS: 399 11:31:36 -623.905566 14.104221 BFGS: 400 11:31:37 -625.996690 14.236110 BFGS: 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21.536379 BFGS: 691 11:33:20 -1472.885689 21.967206 BFGS: 692 11:33:20 -1476.287797 22.891766 BFGS: 693 11:33:21 -1482.229771 25.812254 BFGS: 694 11:33:21 -1485.912013 26.250976 BFGS: 695 11:33:21 -1490.647264 27.089258 BFGS: 696 11:33:22 -1495.540297 27.676346 BFGS: 697 11:33:23 -1500.818312 28.335583 BFGS: 698 11:33:23 -1506.315489 28.914046 BFGS: 699 11:33:23 -1512.091680 29.500977 BFGS: 700 11:33:24 -1518.089564 30.037348 BFGS: 701 11:33:24 -1524.284107 30.538188 BFGS: 702 11:33:25 -1530.657695 31.026268 BFGS: 703 11:33:25 -1537.168864 31.473162 BFGS: 704 11:33:25 -1543.801383 31.900429 BFGS: 705 11:33:26 -1550.503699 32.239955 BFGS: 706 11:33:26 -1557.276887 32.518696 BFGS: 707 11:33:27 -1564.068497 32.724803 BFGS: 708 11:33:28 -1570.855275 32.857370 BFGS: 709 11:33:28 -1577.586720 32.931923 BFGS: 710 11:33:28 -1584.202167 32.846099 BFGS: 711 11:33:29 -1590.750927 32.694618 BFGS: 712 11:33:29 -1597.123289 32.390963 BFGS: 713 11:33:29 -1603.453292 32.012307 BFGS: 714 11:33:30 -1609.461913 31.387518 BFGS: 715 11:33:30 -1615.499875 30.743875 BFGS: 716 11:33:30 -1621.064756 29.742973 BFGS: 717 11:33:31 -1626.784633 28.818322 BFGS: 718 11:33:31 -1631.807263 27.405294 BFGS: 719 11:33:31 -1637.113662 26.169035 BFGS: 720 11:33:32 -1641.637626 24.398593 BFGS: 721 11:33:32 -1646.319711 22.760162 BFGS: 722 11:33:32 -1650.371591 20.690549 BFGS: 723 11:33:33 -1654.380282 18.575172 BFGS: 724 11:33:33 -1657.894471 16.164214 BFGS: 725 11:33:33 -1661.220422 13.673324 BFGS: 726 11:33:34 -1664.079834 11.495238 BFGS: 727 11:33:35 -1666.654143 9.897797 BFGS: 728 11:33:35 -1668.696791 8.021956 BFGS: 729 11:33:35 -1670.288534 6.352775 BFGS: 730 11:33:36 -1671.034815 4.830602 BFGS: 731 11:33:36 -1671.336834 4.157351 BFGS: 732 11:33:36 -1671.925216 3.038198 BFGS: 733 11:33:37 -1672.161894 3.156375 BFGS: 734 11:33:37 -1672.233371 3.053417 BFGS: 735 11:33:38 -1672.260863 2.915804 BFGS: 736 11:33:38 -1672.274196 2.762182 BFGS: 737 11:33:39 -1672.277686 2.694934 BFGS: 738 11:33:39 -1672.279138 2.660710 BFGS: 739 11:33:40 -1672.279936 2.647041 BFGS: 740 11:33:40 -1672.280402 2.637945 BFGS: 741 11:33:40 -1672.280616 2.637861 BFGS: 742 11:33:41 -1672.280714 2.637535 BFGS: 743 11:33:41 -1672.280751 2.638970 BFGS: 744 11:33:41 -1672.280775 2.640523 BFGS: 745 11:33:42 -1672.280784 2.641135 BFGS: 746 11:33:42 -1672.280863 2.644140 BFGS: 747 11:33:43 -1672.281017 2.647729 BFGS: 748 11:33:43 -1672.281473 2.653683 BFGS: 749 11:33:43 -1672.282612 2.661467 BFGS: 750 11:33:44 -1672.285628 2.670264 BFGS: 751 11:33:44 -1672.293365 2.673863 BFGS: 752 11:33:44 -1672.312964 2.651948 BFGS: 753 11:33:45 -1672.359818 2.547520 BFGS: 754 11:33:45 -1672.458252 2.277194 BFGS: 755 11:33:45 -1672.610930 2.394009 BFGS: 756 11:33:46 -1672.743798 1.478457 BFGS: 757 11:33:46 -1672.792405 0.338659 BFGS: 758 11:33:47 -1672.797755 0.043195 BFGS: 759 11:33:47 -1672.797904 0.004451 BFGS: 760 11:33:47 -1672.797905 0.000486 BFGS: 761 11:33:48 -1672.797905 0.000126 BFGS: 762 11:33:48 -1672.797905 0.000017 BFGS: 763 11:33:49 -1672.797905 0.000000 BFGS: 764 11:33:49 -1672.797905 0.000000 BFGS: 765 11:33:50 -1672.797905 0.000000 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