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 12:17:51 834.295737 593.824763 BFGS: 1 12:17:51 58.485267 150.716513 BFGS: 2 12:17:51 11.394233 181.789577 BFGS: 3 12:17:51 -35.795288 103.943744 BFGS: 4 12:17:51 -63.386986 83.366980 BFGS: 5 12:17:51 -83.475708 68.282234 BFGS: 6 12:17:51 -99.020308 56.937231 BFGS: 7 12:17:51 -112.627199 47.865799 BFGS: 8 12:17:51 -125.036941 39.898144 BFGS: 9 12:17:51 -135.446821 32.038480 BFGS: 10 12:17:51 -142.702941 23.424197 BFGS: 11 12:17:52 -146.044407 12.859144 BFGS: 12 12:17:52 -146.632509 9.756598 BFGS: 13 12:17:52 -147.823466 1.879680 BFGS: 14 12:17:52 -147.916195 0.611958 BFGS: 15 12:17:52 -147.947114 0.718947 BFGS: 16 12:17:52 -148.001450 1.602878 BFGS: 17 12:17:52 -148.062818 2.162571 BFGS: 18 12:17:52 -148.129599 2.540656 BFGS: 19 12:17:52 -148.199992 2.823600 BFGS: 20 12:17:52 -148.273093 3.052249 BFGS: 21 12:17:52 -148.348246 3.247141 BFGS: 22 12:17:52 -148.424940 3.419956 BFGS: 23 12:17:52 -148.502732 3.578235 BFGS: 24 12:17:53 -148.581116 3.728027 BFGS: 25 12:17:53 -148.661617 3.859948 BFGS: 26 12:17:53 -148.745139 3.970607 BFGS: 27 12:17:53 -148.832114 4.059882 BFGS: 28 12:17:53 -148.922627 4.129431 BFGS: 29 12:17:53 -149.016547 4.181674 BFGS: 30 12:17:53 -149.113635 4.219166 BFGS: 31 12:17:53 -149.213613 4.244289 BFGS: 32 12:17:53 -149.316204 4.259125 BFGS: 33 12:17:53 -149.421155 4.265437 BFGS: 34 12:17:53 -149.528243 4.264694 BFGS: 35 12:17:53 -149.637276 4.258108 BFGS: 36 12:17:53 -149.748092 4.246680 BFGS: 37 12:17:53 -149.860556 4.231236 BFGS: 38 12:17:54 -149.974557 4.212457 BFGS: 39 12:17:54 -150.090002 4.190911 BFGS: 40 12:17:54 -150.206817 4.167069 BFGS: 41 12:17:54 -150.324942 4.141326 BFGS: 42 12:17:54 -150.444329 4.114012 BFGS: 43 12:17:54 -150.564941 4.085407 BFGS: 44 12:17:54 -150.686747 4.055746 BFGS: 45 12:17:54 -150.809728 4.025227 BFGS: 46 12:17:54 -150.933868 3.994022 BFGS: 47 12:17:54 -151.059159 3.962274 BFGS: 48 12:17:54 -151.185594 3.930106 BFGS: 49 12:17:54 -151.313175 3.897624 BFGS: 50 12:17:55 -151.441903 3.864920 BFGS: 51 12:17:55 -151.571785 3.832069 BFGS: 52 12:17:55 -151.702831 3.799141 BFGS: 53 12:17:55 -151.835051 3.766193 BFGS: 54 12:17:55 -151.968459 3.733274 BFGS: 55 12:17:55 -152.103071 3.700429 BFGS: 56 12:17:56 -152.238989 3.667696 BFGS: 57 12:17:56 -152.376444 3.633369 BFGS: 58 12:17:56 -152.515116 3.599487 BFGS: 59 12:17:56 -152.655027 3.566043 BFGS: 60 12:17:56 -152.796204 3.533024 BFGS: 61 12:17:56 -152.938676 3.500424 BFGS: 62 12:17:56 -153.082474 3.468235 BFGS: 63 12:17:56 -153.227629 3.436452 BFGS: 64 12:17:56 -153.374172 3.405071 BFGS: 65 12:17:57 -153.522228 3.374091 BFGS: 66 12:17:57 -153.671804 3.343217 BFGS: 67 12:17:57 -153.822797 3.312817 BFGS: 68 12:17:57 -153.975291 3.282860 BFGS: 69 12:17:57 -154.129330 3.253338 BFGS: 70 12:17:57 -154.284952 3.224249 BFGS: 71 12:17:57 -154.442199 3.195592 BFGS: 72 12:17:57 -154.601230 3.167368 BFGS: 73 12:17:58 -154.762249 3.138303 BFGS: 74 12:17:58 -154.925295 3.126292 BFGS: 75 12:17:58 -155.091279 3.095308 BFGS: 76 12:17:58 -155.259186 3.065365 BFGS: 77 12:17:58 -155.428985 3.036425 BFGS: 78 12:17:58 -155.600730 3.008424 BFGS: 79 12:17:58 -155.774486 2.981305 BFGS: 80 12:17:58 -155.950321 2.955021 BFGS: 81 12:17:58 -156.128340 2.923305 BFGS: 82 12:17:59 -156.308630 2.898725 BFGS: 83 12:17:59 -156.491222 2.874874 BFGS: 84 12:17:59 -156.676189 2.851737 BFGS: 85 12:17:59 -156.863611 2.829302 BFGS: 86 12:17:59 -157.053575 2.807564 BFGS: 87 12:17:59 -157.246171 2.786519 BFGS: 88 12:18:00 -157.441495 2.766168 BFGS: 89 12:18:00 -157.639648 2.746516 BFGS: 90 12:18:00 -157.840737 2.727570 BFGS: 91 12:18:00 -158.044874 2.709341 BFGS: 92 12:18:00 -158.252180 2.691842 BFGS: 93 12:18:00 -158.462784 2.675090 BFGS: 94 12:18:00 -158.676821 2.659103 BFGS: 95 12:18:01 -158.894438 2.643903 BFGS: 96 12:18:01 -159.115791 2.629513 BFGS: 97 12:18:01 -159.341048 2.615962 BFGS: 98 12:18:01 -159.570388 2.603277 BFGS: 99 12:18:01 -159.804006 2.591492 BFGS: 100 12:18:02 -160.042109 2.580641 BFGS: 101 12:18:02 -160.284923 2.570763 BFGS: 102 12:18:02 -160.532693 2.561899 BFGS: 103 12:18:02 -160.785684 2.554094 BFGS: 104 12:18:03 -161.044183 2.547398 BFGS: 105 12:18:03 -161.308504 2.541864 BFGS: 106 12:18:03 -161.578992 2.537549 BFGS: 107 12:18:03 -161.856022 2.534515 BFGS: 108 12:18:04 -162.140008 2.532831 BFGS: 109 12:18:04 -162.431405 2.532570 BFGS: 110 12:18:04 -162.730718 2.533813 BFGS: 111 12:18:04 -163.038505 2.536648 BFGS: 112 12:18:05 -163.355390 2.541171 BFGS: 113 12:18:05 -163.682068 2.547486 BFGS: 114 12:18:05 -164.019320 2.555710 BFGS: 115 12:18:05 -164.368027 2.565969 BFGS: 116 12:18:06 -164.729185 2.578404 BFGS: 117 12:18:06 -165.103926 2.593169 BFGS: 118 12:18:06 -165.493546 2.610437 BFGS: 119 12:18:06 -165.899533 2.630398 BFGS: 120 12:18:06 -166.323607 2.653266 BFGS: 121 12:18:06 -166.767767 2.679279 BFGS: 122 12:18:06 -167.234352 2.708706 BFGS: 123 12:18:07 -167.727607 2.741846 BFGS: 124 12:18:07 -168.251097 2.780237 BFGS: 125 12:18:07 -168.807130 2.822965 BFGS: 126 12:18:07 -169.400455 2.870481 BFGS: 127 12:18:07 -170.036790 2.923292 BFGS: 128 12:18:08 -170.724342 2.981978 BFGS: 129 12:18:08 -171.475178 3.049480 BFGS: 130 12:18:08 -172.295781 3.124034 BFGS: 131 12:18:08 -173.199900 3.206580 BFGS: 132 12:18:08 -174.204977 3.297737 BFGS: 133 12:18:08 -175.332723 3.399866 BFGS: 134 12:18:09 -176.610485 3.513835 BFGS: 135 12:18:09 -178.074232 3.641384 BFGS: 136 12:18:09 -179.771480 3.784690 BFGS: 137 12:18:09 -181.765481 3.946471 BFGS: 138 12:18:09 -184.133762 4.128800 BFGS: 139 12:18:10 -186.982018 4.335565 BFGS: 140 12:18:10 -190.473459 4.574436 BFGS: 141 12:18:10 -194.821427 4.852870 BFGS: 142 12:18:10 -200.257153 5.177013 BFGS: 143 12:18:10 -206.928038 5.792473 BFGS: 144 12:18:10 -214.701514 6.764585 BFGS: 145 12:18:10 -223.397456 7.763965 BFGS: 146 12:18:10 -233.019431 8.717152 BFGS: 147 12:18:10 -243.488853 9.482176 BFGS: 148 12:18:11 -254.628655 9.810424 BFGS: 149 12:18:11 -266.250823 9.271193 BFGS: 150 12:18:11 -277.539746 8.771553 BFGS: 151 12:18:11 -285.566210 9.102842 BFGS: 152 12:18:11 -291.194723 9.287348 BFGS: 153 12:18:11 -295.625405 9.433451 BFGS: 154 12:18:11 -299.798389 9.642370 BFGS: 155 12:18:12 -304.154218 9.902694 BFGS: 156 12:18:12 -309.507155 10.365237 BFGS: 157 12:18:12 -315.595946 10.910519 BFGS: 158 12:18:12 -322.720115 11.539870 BFGS: 159 12:18:12 -331.038273 12.212092 BFGS: 160 12:18:12 -340.754203 12.948257 BFGS: 161 12:18:13 -352.034204 13.727639 BFGS: 162 12:18:13 -365.167879 14.547705 BFGS: 163 12:18:13 -380.368585 15.355551 BFGS: 164 12:18:13 -397.888426 16.049347 BFGS: 165 12:18:13 -417.873326 16.384136 BFGS: 166 12:18:13 -440.271682 15.851923 BFGS: 167 12:18:14 -464.690432 14.943627 BFGS: 168 12:18:14 -487.011009 13.658529 BFGS: 169 12:18:14 -498.468676 8.516150 BFGS: 170 12:18:14 -499.424206 7.187037 BFGS: 171 12:18:14 -500.154315 4.481329 BFGS: 172 12:18:14 -500.349716 2.946431 BFGS: 173 12:18:15 -500.748531 2.050087 BFGS: 174 12:18:15 -500.920576 1.192314 BFGS: 175 12:18:15 -501.043828 1.146100 BFGS: 176 12:18:15 -501.168325 1.379844 BFGS: 177 12:18:15 -501.300131 1.552644 BFGS: 178 12:18:15 -501.438436 1.695894 BFGS: 179 12:18:15 -501.581635 1.827984 BFGS: 180 12:18:15 -501.728129 1.958874 BFGS: 181 12:18:15 -501.876604 2.094606 BFGS: 182 12:18:15 -502.026247 2.236092 BFGS: 183 12:18:16 -502.176519 2.381821 BFGS: 184 12:18:16 -502.326986 2.530084 BFGS: 185 12:18:16 -502.477256 2.679427 BFGS: 186 12:18:16 -502.626971 2.828594 BFGS: 187 12:18:16 -502.775801 2.976458 BFGS: 188 12:18:16 -502.923447 3.121977 BFGS: 189 12:18:16 -503.069646 3.264179 BFGS: 190 12:18:17 -503.214171 3.402157 BFGS: 191 12:18:17 -503.357829 3.535081 BFGS: 192 12:18:17 -503.499050 3.664867 BFGS: 193 12:18:17 -503.638398 3.786853 BFGS: 194 12:18:17 -503.776484 3.906585 BFGS: 195 12:18:18 -503.912694 4.018087 BFGS: 196 12:18:18 -504.046728 4.122606 BFGS: 197 12:18:18 -504.179419 4.219339 BFGS: 198 12:18:18 -504.310124 4.313564 BFGS: 199 12:18:18 -504.438999 4.396742 BFGS: 200 12:18:18 -504.566111 4.472303 BFGS: 201 12:18:18 -504.691619 4.540243 BFGS: 202 12:18:18 -504.815689 4.600860 BFGS: 203 12:18:18 -504.938494 4.654514 BFGS: 204 12:18:18 -505.061108 4.701627 BFGS: 205 12:18:18 -505.182493 4.747672 BFGS: 206 12:18:18 -505.303144 4.786730 BFGS: 207 12:18:19 -505.423166 4.820570 BFGS: 208 12:18:19 -505.542689 4.849750 BFGS: 209 12:18:19 -505.661835 4.874736 BFGS: 210 12:18:19 -505.780719 4.895979 BFGS: 211 12:18:19 -505.899809 4.913912 BFGS: 212 12:18:19 -506.018383 4.956971 BFGS: 213 12:18:19 -506.136741 5.007008 BFGS: 214 12:18:19 -506.254894 5.058759 BFGS: 215 12:18:19 -506.372865 5.111821 BFGS: 216 12:18:20 -506.490683 5.165843 BFGS: 217 12:18:20 -506.608379 5.260833 BFGS: 218 12:18:20 -506.725994 5.385628 BFGS: 219 12:18:20 -506.843579 5.511132 BFGS: 220 12:18:20 -506.961199 5.637172 BFGS: 221 12:18:20 -507.078930 5.763574 BFGS: 222 12:18:20 -507.198462 5.886422 BFGS: 223 12:18:21 -507.317389 6.011097 BFGS: 224 12:18:21 -507.436460 6.140719 BFGS: 225 12:18:21 -507.556107 6.270347 BFGS: 226 12:18:21 -507.677475 6.396632 BFGS: 227 12:18:21 -507.797426 6.526423 BFGS: 228 12:18:21 -507.918178 6.656035 BFGS: 229 12:18:21 -508.039873 6.783989 BFGS: 230 12:18:21 -508.162682 6.910065 BFGS: 231 12:18:21 -508.286867 7.029844 BFGS: 232 12:18:22 -508.411197 7.156980 BFGS: 233 12:18:22 -508.537073 7.280355 BFGS: 234 12:18:22 -508.664637 7.400942 BFGS: 235 12:18:22 -508.793964 7.519075 BFGS: 236 12:18:22 -508.925112 7.636785 BFGS: 237 12:18:22 -509.057839 7.750658 BFGS: 238 12:18:22 -509.192297 7.863335 BFGS: 239 12:18:22 -509.328382 7.974592 BFGS: 240 12:18:22 -509.466062 8.081002 BFGS: 241 12:18:22 -509.603697 8.192723 BFGS: 242 12:18:22 -509.742579 8.304121 BFGS: 243 12:18:22 -509.882598 8.414787 BFGS: 244 12:18:23 -510.023667 8.524808 BFGS: 245 12:18:23 -510.165711 8.634299 BFGS: 246 12:18:23 -510.308661 8.743354 BFGS: 247 12:18:23 -510.452655 8.852041 BFGS: 248 12:18:23 -510.596703 8.963391 BFGS: 249 12:18:23 -510.742731 9.071331 BFGS: 250 12:18:23 -510.890834 9.177848 BFGS: 251 12:18:23 -511.039733 9.283195 BFGS: 252 12:18:23 -511.189082 9.387963 BFGS: 253 12:18:23 -511.339139 9.492213 BFGS: 254 12:18:23 -511.490297 9.595858 BFGS: 255 12:18:23 -511.643030 9.698678 BFGS: 256 12:18:23 -511.797892 9.800380 BFGS: 257 12:18:23 -511.955524 9.900616 BFGS: 258 12:18:23 -512.116646 9.998996 BFGS: 259 12:18:24 -512.282041 10.095104 BFGS: 260 12:18:24 -512.452545 10.188510 BFGS: 261 12:18:24 -512.629029 10.278783 BFGS: 262 12:18:24 -512.812382 10.365499 BFGS: 263 12:18:24 -513.003500 10.448255 BFGS: 264 12:18:24 -513.203787 10.526670 BFGS: 265 12:18:24 -513.417800 10.601015 BFGS: 266 12:18:24 -513.642306 10.668640 BFGS: 267 12:18:24 -513.878204 10.730398 BFGS: 268 12:18:24 -514.126338 10.786376 BFGS: 269 12:18:24 -514.387531 10.836441 BFGS: 270 12:18:24 -514.662581 10.880406 BFGS: 271 12:18:24 -514.952263 10.918080 BFGS: 272 12:18:25 -515.257319 10.949287 BFGS: 273 12:18:25 -515.578457 10.973870 BFGS: 274 12:18:25 -515.916344 10.991697 BFGS: 275 12:18:25 -516.271610 11.002654 BFGS: 276 12:18:25 -516.645663 11.006604 BFGS: 277 12:18:25 -517.038288 11.003545 BFGS: 278 12:18:25 -517.449967 10.993409 BFGS: 279 12:18:25 -517.881138 10.976179 BFGS: 280 12:18:25 -518.332200 10.951881 BFGS: 281 12:18:25 -518.803511 10.920572 BFGS: 282 12:18:25 -519.295398 10.882346 BFGS: 283 12:18:25 -519.808163 10.837329 BFGS: 284 12:18:25 -520.342092 10.785685 BFGS: 285 12:18:25 -520.898005 10.725231 BFGS: 286 12:18:26 -521.477556 10.662219 BFGS: 287 12:18:26 -522.079458 10.592040 BFGS: 288 12:18:26 -522.703931 10.630832 BFGS: 289 12:18:26 -523.351245 10.693064 BFGS: 290 12:18:26 -524.022026 10.749514 BFGS: 291 12:18:26 -524.717506 10.795139 BFGS: 292 12:18:26 -525.437011 10.839005 BFGS: 293 12:18:26 -526.181104 10.889708 BFGS: 294 12:18:26 -526.929483 10.941295 BFGS: 295 12:18:26 -527.643190 10.981085 BFGS: 296 12:18:26 -528.329390 11.020464 BFGS: 297 12:18:26 -528.990493 11.059943 BFGS: 298 12:18:26 -529.628742 11.102389 BFGS: 299 12:18:26 -530.244133 11.144949 BFGS: 300 12:18:26 -530.838297 11.188567 BFGS: 301 12:18:26 -531.413249 11.244704 BFGS: 302 12:18:26 -531.968061 11.283345 BFGS: 303 12:18:26 -532.506574 11.326630 BFGS: 304 12:18:26 -533.029033 11.371831 BFGS: 305 12:18:27 -533.538141 11.421478 BFGS: 306 12:18:27 -534.034179 11.467803 BFGS: 307 12:18:27 -534.515308 11.512261 BFGS: 308 12:18:27 -534.983025 11.555625 BFGS: 309 12:18:27 -535.438556 11.597684 BFGS: 310 12:18:27 -535.883038 11.638075 BFGS: 311 12:18:27 -536.318374 11.660310 BFGS: 312 12:18:27 -536.749340 11.705230 BFGS: 313 12:18:27 -537.169367 11.742217 BFGS: 314 12:18:27 -537.581584 11.775423 BFGS: 315 12:18:27 -537.987510 11.805622 BFGS: 316 12:18:27 -538.388327 11.832955 BFGS: 317 12:18:27 -538.785106 11.857456 BFGS: 318 12:18:27 -539.178841 11.879142 BFGS: 319 12:18:27 -539.574494 11.900593 BFGS: 320 12:18:27 -539.972186 11.923906 BFGS: 321 12:18:27 -540.369293 11.942706 BFGS: 322 12:18:27 -540.766470 11.958242 BFGS: 323 12:18:27 -541.164061 11.971109 BFGS: 324 12:18:27 -541.562398 11.981799 BFGS: 325 12:18:27 -541.961830 11.990751 BFGS: 326 12:18:27 -542.362740 11.998375 BFGS: 327 12:18:27 -542.765553 12.005054 BFGS: 328 12:18:27 -543.170953 12.027354 BFGS: 329 12:18:27 -543.579527 12.026027 BFGS: 330 12:18:28 -543.993467 12.029045 BFGS: 331 12:18:28 -544.411223 12.032658 BFGS: 332 12:18:28 -544.833637 12.037299 BFGS: 333 12:18:28 -545.261506 12.043130 BFGS: 334 12:18:28 -545.695709 12.050290 BFGS: 335 12:18:28 -546.137221 12.058898 BFGS: 336 12:18:28 -546.587123 12.069053 BFGS: 337 12:18:28 -547.046624 12.080829 BFGS: 338 12:18:28 -547.517074 12.094279 BFGS: 339 12:18:28 -547.999993 12.109418 BFGS: 340 12:18:28 -548.497091 12.126218 BFGS: 341 12:18:28 -549.010303 12.144592 BFGS: 342 12:18:28 -549.541822 12.164379 BFGS: 343 12:18:28 -550.094140 12.185311 BFGS: 344 12:18:28 -550.670434 12.211420 BFGS: 345 12:18:28 -551.277367 12.234156 BFGS: 346 12:18:29 -551.914624 12.254840 BFGS: 347 12:18:29 -552.594982 12.278229 BFGS: 348 12:18:29 -553.319438 12.295788 BFGS: 349 12:18:29 -554.087663 12.305290 BFGS: 350 12:18:29 -554.906776 12.306903 BFGS: 351 12:18:30 -555.767305 12.297943 BFGS: 352 12:18:30 -556.625600 12.277647 BFGS: 353 12:18:30 -557.484116 12.245740 BFGS: 354 12:18:30 -558.345067 12.206347 BFGS: 355 12:18:30 -559.212505 12.150127 BFGS: 356 12:18:30 -560.088338 12.083291 BFGS: 357 12:18:30 -560.976777 12.002192 BFGS: 358 12:18:30 -561.878007 11.912549 BFGS: 359 12:18:30 -562.794894 11.812076 BFGS: 360 12:18:31 -563.732493 11.710491 BFGS: 361 12:18:31 -564.699396 11.573447 BFGS: 362 12:18:31 -565.683193 11.449977 BFGS: 363 12:18:31 -566.691427 11.305936 BFGS: 364 12:18:31 -567.728620 11.161725 BFGS: 365 12:18:31 -568.789293 11.019824 BFGS: 366 12:18:31 -569.876677 10.873689 BFGS: 367 12:18:32 -570.992123 10.726195 BFGS: 368 12:18:32 -572.137094 10.577461 BFGS: 369 12:18:32 -573.312693 10.459015 BFGS: 370 12:18:32 -574.519934 10.510647 BFGS: 371 12:18:33 -575.760289 10.564514 BFGS: 372 12:18:33 -577.034258 10.619714 BFGS: 373 12:18:33 -578.342361 10.676735 BFGS: 374 12:18:33 -579.685072 10.739260 BFGS: 375 12:18:33 -581.065709 10.798796 BFGS: 376 12:18:33 -582.480023 10.860843 BFGS: 377 12:18:33 -583.930290 10.938765 BFGS: 378 12:18:34 -585.421269 11.004560 BFGS: 379 12:18:34 -586.943768 11.087033 BFGS: 380 12:18:34 -588.504805 11.156685 BFGS: 381 12:18:34 -590.099754 11.228140 BFGS: 382 12:18:34 -591.728129 11.301212 BFGS: 383 12:18:35 -593.391512 11.375065 BFGS: 384 12:18:35 -595.088846 11.449814 BFGS: 385 12:18:35 -596.815216 11.525861 BFGS: 386 12:18:35 -598.576601 11.716938 BFGS: 387 12:18:35 -600.368478 11.929038 BFGS: 388 12:18:36 -602.191265 12.138224 BFGS: 389 12:18:36 -604.043007 12.343905 BFGS: 390 12:18:36 -605.922985 12.545639 BFGS: 391 12:18:36 -607.829791 12.742877 BFGS: 392 12:18:36 -609.762322 12.935096 BFGS: 393 12:18:36 -611.719295 13.129212 BFGS: 394 12:18:36 -613.700405 13.315165 BFGS: 395 12:18:37 -615.702532 13.487971 BFGS: 396 12:18:37 -617.725586 13.654073 BFGS: 397 12:18:37 -619.767434 13.812593 BFGS: 398 12:18:37 -621.827106 13.962873 BFGS: 399 12:18:37 -623.903055 14.104265 BFGS: 400 12:18:37 -625.994180 14.236175 BFGS: 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12:19:42 -1463.602675 25.062829 BFGS: 715 12:19:42 -1465.274051 25.631951 BFGS: 716 12:19:42 -1467.167815 26.181718 BFGS: 717 12:19:42 -1469.291281 26.708125 BFGS: 718 12:19:42 -1471.676483 27.215566 BFGS: 719 12:19:42 -1474.346413 27.699997 BFGS: 720 12:19:42 -1477.312904 28.158217 BFGS: 721 12:19:43 -1480.606346 28.594605 BFGS: 722 12:19:43 -1484.224783 28.991437 BFGS: 723 12:19:43 -1488.190595 29.351345 BFGS: 724 12:19:43 -1492.513408 29.676179 BFGS: 725 12:19:43 -1497.200210 29.974914 BFGS: 726 12:19:43 -1502.241234 30.214444 BFGS: 727 12:19:43 -1507.611244 30.419575 BFGS: 728 12:19:44 -1513.246066 30.565325 BFGS: 729 12:19:44 -1519.086631 30.650361 BFGS: 730 12:19:44 -1525.038176 30.646826 BFGS: 731 12:19:44 -1530.846658 31.003138 BFGS: 732 12:19:44 -1536.533662 31.931284 BFGS: 733 12:19:45 -1542.166489 32.968213 BFGS: 734 12:19:45 -1547.713207 34.171667 BFGS: 735 12:19:45 -1553.191003 35.411425 BFGS: 736 12:19:45 -1558.614973 36.744420 BFGS: 737 12:19:45 -1564.046952 38.091413 BFGS: 738 12:19:45 -1569.502926 39.420288 BFGS: 739 12:19:46 -1574.993362 40.595489 BFGS: 740 12:19:46 -1580.573043 41.529351 BFGS: 741 12:19:46 -1586.207104 42.056491 BFGS: 742 12:19:46 -1591.867578 42.041452 BFGS: 743 12:19:46 -1597.413258 41.465444 BFGS: 744 12:19:46 -1602.726975 40.344106 BFGS: 745 12:19:47 -1607.605486 38.669638 BFGS: 746 12:19:47 -1611.974026 36.592742 BFGS: 747 12:19:47 -1615.752834 34.165172 BFGS: 748 12:19:47 -1618.962421 31.444577 BFGS: 749 12:19:47 -1621.579319 28.496521 BFGS: 750 12:19:47 -1623.632184 25.296867 BFGS: 751 12:19:48 -1625.128406 21.877149 BFGS: 752 12:19:48 -1626.084097 18.197987 BFGS: 753 12:19:48 -1626.518318 14.768403 BFGS: 754 12:19:48 -1626.698328 13.854293 BFGS: 755 12:19:48 -1627.175747 12.147155 BFGS: 756 12:19:48 -1627.520798 12.023920 BFGS: 757 12:19:49 -1627.820721 13.210588 BFGS: 758 12:19:49 -1628.030019 15.193303 BFGS: 759 12:19:49 -1628.168609 15.672891 BFGS: 760 12:19:49 -1628.237142 16.577421 BFGS: 761 12:19:49 -1628.276684 16.903794 BFGS: 762 12:19:50 -1628.290122 16.885143 BFGS: 763 12:19:50 -1628.308970 16.845000 BFGS: 764 12:19:50 -1628.317137 16.818682 BFGS: 765 12:19:50 -1628.322005 16.849019 BFGS: 766 12:19:50 -1628.323942 16.850055 BFGS: 767 12:19:50 -1628.324678 16.890262 BFGS: 768 12:19:50 -1628.324849 16.883331 BFGS: 769 12:19:51 -1628.325217 16.877545 BFGS: 770 12:19:51 -1628.325837 16.872123 BFGS: 771 12:19:51 -1628.327784 16.861820 BFGS: 772 12:19:51 -1628.332560 16.846514 BFGS: 773 12:19:51 -1628.345403 16.821735 BFGS: 774 12:19:51 -1628.378766 16.784317 BFGS: 775 12:19:52 -1628.466774 16.740292 BFGS: 776 12:19:52 -1628.699560 16.705006 BFGS: 777 12:19:52 -1629.303683 16.748082 BFGS: 778 12:19:52 -1629.986536 16.909522 BFGS: 779 12:19:52 -1630.757164 17.133468 BFGS: 780 12:19:52 -1631.590521 17.377734 BFGS: 781 12:19:52 -1632.471069 17.637849 BFGS: 782 12:19:52 -1633.393529 17.898594 BFGS: 783 12:19:52 -1634.352713 18.151725 BFGS: 784 12:19:53 -1635.344344 18.389036 BFGS: 785 12:19:53 -1636.360144 18.623292 BFGS: 786 12:19:53 -1637.407673 18.842446 BFGS: 787 12:19:53 -1638.493722 19.012168 BFGS: 788 12:19:53 -1639.608166 19.151837 BFGS: 789 12:19:53 -1640.761655 19.234325 BFGS: 790 12:19:53 -1641.940983 19.270991 BFGS: 791 12:19:53 -1643.156667 19.231483 BFGS: 792 12:19:54 -1644.400133 19.114412 BFGS: 793 12:19:54 -1645.668275 18.918127 BFGS: 794 12:19:54 -1646.953477 18.611158 BFGS: 795 12:19:54 -1648.240005 18.197958 BFGS: 796 12:19:54 -1649.556231 17.642641 BFGS: 797 12:19:54 -1650.864740 17.346042 BFGS: 798 12:19:54 -1652.160945 16.948406 BFGS: 799 12:19:54 -1653.416185 16.438706 BFGS: 800 12:19:55 -1654.625727 15.782134 BFGS: 801 12:19:55 -1655.746903 14.959190 BFGS: 802 12:19:55 -1656.728546 13.909560 BFGS: 803 12:19:55 -1657.636500 12.355218 BFGS: 804 12:19:55 -1658.419939 11.882370 BFGS: 805 12:19:55 -1659.223009 11.635456 BFGS: 806 12:19:55 -1660.922301 10.729960 BFGS: 807 12:19:55 -1661.604574 10.181962 BFGS: 808 12:19:55 -1661.815071 10.275539 BFGS: 809 12:19:56 -1661.861638 10.282924 BFGS: 810 12:19:56 -1661.875384 10.402689 BFGS: 811 12:19:56 -1661.882404 10.496301 BFGS: 812 12:19:56 -1661.884563 10.524813 BFGS: 813 12:19:56 -1661.887672 10.577247 BFGS: 814 12:19:56 -1661.889257 10.589959 BFGS: 815 12:19:56 -1661.898351 10.632216 BFGS: 816 12:19:56 -1661.916448 10.679222 BFGS: 817 12:19:56 -1661.968936 10.759251 BFGS: 818 12:19:57 -1662.100501 10.868182 BFGS: 819 12:19:57 -1662.436769 10.985023 BFGS: 820 12:19:57 -1663.013507 10.987202 BFGS: 821 12:19:57 -1663.886348 10.797764 BFGS: 822 12:19:57 -1665.111024 10.322472 BFGS: 823 12:19:57 -1666.749959 9.782268 BFGS: 824 12:19:57 -1668.951393 9.890513 BFGS: 825 12:19:57 -1671.553900 7.719191 BFGS: 826 12:19:58 -1672.010440 5.674751 BFGS: 827 12:19:58 -1672.457975 3.354850 BFGS: 828 12:19:58 -1672.739591 1.238689 BFGS: 829 12:19:58 -1672.796671 0.244372 BFGS: 830 12:19:58 -1672.797732 0.088704 BFGS: 831 12:19:58 -1672.797902 0.007340 BFGS: 832 12:19:58 -1672.797905 0.002797 BFGS: 833 12:19:58 -1672.797905 0.000281 BFGS: 834 12:19:59 -1672.797905 0.000063 BFGS: 835 12:19:59 -1672.797905 0.000006 BFGS: 836 12:19:59 -1672.797905 0.000002 BFGS: 837 12:19:59 -1672.797905 0.000000 BFGS: 838 12:19:59 -1672.797905 0.000000 BFGS: 839 12:20:00 -1672.797905 0.000000 BFGS: 840 12:20:00 -1672.797905 0.000000 BFGS: 841 12:20:00 -1672.797905 0.000000 Minimization converged after 841 steps. Maximum force component: 7.70326358026183e-09 eV/Angstrom Maximum stress component: 8.303530815669075e-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 3.48993116e-01] [6.65229692e-17 1.56235878e-16 8.48993116e-01] [6.66666667e-01 3.33333333e-01 6.82326449e-01] [6.66666667e-01 3.33333333e-01 1.82326449e-01] [3.33333333e-01 6.66666667e-01 1.56597827e-02] [3.33333333e-01 6.66666667e-01 5.15659783e-01] [6.25451476e-01 9.77268968e-01 1.73551927e-01] [2.27310318e-02 6.48182508e-01 1.73551927e-01] [3.51817492e-01 3.74548524e-01 1.73551927e-01] [2.27310318e-02 3.74548524e-01 6.73551927e-01] [3.51817492e-01 9.77268968e-01 6.73551927e-01] [6.25451476e-01 6.48182508e-01 6.73551927e-01] [2.92118143e-01 3.10602302e-01 5.06885260e-01] [6.89397698e-01 9.81515841e-01 5.06885260e-01] [1.84841586e-02 7.07881857e-01 5.06885260e-01] [6.89397698e-01 7.07881857e-01 6.88526043e-03] [1.84841586e-02 3.10602302e-01 6.88526043e-03] [2.92118143e-01 9.81515841e-01 6.88526043e-03] [9.58784810e-01 6.43935635e-01 8.40218594e-01] [3.56064365e-01 3.14849175e-01 8.40218594e-01] [6.85150825e-01 4.12151904e-02 8.40218594e-01] [3.56064365e-01 4.12151904e-02 3.40218594e-01] [6.85150825e-01 6.43935635e-01 3.40218594e-01] [9.58784810e-01 3.14849175e-01 3.40218594e-01] [4.85679373e-17 9.71358746e-17 3.95457104e-02] [6.23279867e-17 1.47845913e-16 5.39545710e-01] [6.66666667e-01 3.33333333e-01 3.72879044e-01] [6.66666667e-01 3.33333333e-01 8.72879044e-01] [3.33333333e-01 6.66666667e-01 7.06212377e-01] [3.33333333e-01 6.66666667e-01 2.06212377e-01] [4.97107877e-01 1.52598191e-01 5.14868734e-01] [8.47401809e-01 3.44509686e-01 5.14868734e-01] [6.55490314e-01 5.02892123e-01 5.14868734e-01] [8.47401809e-01 5.02892123e-01 1.48687337e-02] [6.55490314e-01 1.52598191e-01 1.48687337e-02] [4.97107877e-01 3.44509686e-01 1.48687337e-02] [1.63774543e-01 4.85931524e-01 8.48202067e-01] [5.14068476e-01 6.77843019e-01 8.48202067e-01] [3.22156981e-01 8.36225457e-01 8.48202067e-01] [5.14068476e-01 8.36225457e-01 3.48202067e-01] [3.22156981e-01 4.85931524e-01 3.48202067e-01] [1.63774543e-01 6.77843019e-01 3.48202067e-01] [8.30441210e-01 8.19264858e-01 1.81535400e-01] [1.80735142e-01 1.11763523e-02 1.81535400e-01] [9.88823648e-01 1.69558790e-01 1.81535400e-01] [1.80735142e-01 1.69558790e-01 6.81535400e-01] [9.88823648e-01 8.19264858e-01 6.81535400e-01] [8.30441210e-01 1.11763523e-02 6.81535400e-01]] cellpar = Cell([[4.3057142405980775, -8.229345719300758e-16, 1.370424717199549e-15], [-2.152857120299039, 3.7288579137945153, 2.262787411933481e-15], [2.0762639793785263e-15, 4.822283535841312e-15, 7.124645533852938]]) forces = [[ 1.78648687e-25 4.14925381e-25 6.13028297e-10] [ 1.78648687e-25 4.14925381e-25 6.13028297e-10] [ 1.78745302e-25 4.14925381e-25 6.13028297e-10] [ 1.78455458e-25 4.14925381e-25 6.13028297e-10] [ 1.78648687e-25 4.14925381e-25 6.13028297e-10] [ 1.78648687e-25 4.14925381e-25 6.13028297e-10] [ 2.19584185e-10 7.70326358e-09 -2.19798583e-09] [-6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-2.19584185e-10 7.70326358e-09 -2.19798583e-09] [ 6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 2.19584185e-10 7.70326358e-09 -2.19798583e-09] [-6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-2.19584185e-10 7.70326358e-09 -2.19798583e-09] [ 6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 2.19584185e-10 7.70326358e-09 -2.19798583e-09] [-6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-6.56142986e-09 -4.04179727e-09 -2.19798583e-09] [-2.19584185e-10 7.70326358e-09 -2.19798583e-09] [ 6.78101405e-09 -3.66146631e-09 -2.19798583e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 1.84771086e-24 4.29145127e-24 6.34037150e-09] [ 6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [-1.61384063e-09 6.07500336e-09 -1.19809735e-10] [-4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [ 4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [-6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [ 1.61384063e-09 6.07500336e-09 -1.19809735e-10] [ 6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [-1.61384063e-09 6.07500336e-09 -1.19809735e-10] [-4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [ 4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [-6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [ 1.61384063e-09 6.07500336e-09 -1.19809735e-10] [ 6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [-1.61384063e-09 6.07500336e-09 -1.19809735e-10] [-4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [ 4.45418692e-09 -4.43512866e-09 -1.19809735e-10] [-6.06802755e-09 -1.63987469e-09 -1.19809735e-10] [ 1.61384063e-09 6.07500336e-09 -1.19809735e-10]] stress = [-8.30353082e-10 -8.30353082e-10 -6.37952162e-10 2.77806708e-24 1.03797511e-24 -2.61452925e-25] energy per atom = -34.849956352735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0