element(s): ['C', 'N'] AFLOW prototype label: A11B4_oP15_16_abcjku_u Parameter names: ['a', 'b/a', 'c/a', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3438', '0.49068602', '0.47649718', '0.74455046', '0.72128276', '0.86039158', '0.73562218', '0.23054404', '0.61901614', '0.76716911', '0.75559437'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.74455046 0. 0.5 ] [0.72128276 0.5 0. ] [0.86039158 0.73562218 0.23054404] [0.61901614 0.76716911 0.75559437]] spacegroup = 16 cell = [[7.3438, 0, 0], [0, 3.6035, 0], [0, 0, 3.4993]] ========================================= Step Time Energy fmax BFGS: 0 11:07:28 -272.861019 19.130418 BFGS: 1 11:07:28 -276.814156 18.514551 BFGS: 2 11:07:28 -280.136687 17.770615 BFGS: 3 11:07:28 -283.119187 17.121477 BFGS: 4 11:07:28 -285.857707 16.458877 BFGS: 5 11:07:28 -288.218182 15.692956 BFGS: 6 11:07:28 -290.337479 15.042593 BFGS: 7 11:07:28 -292.277698 14.321593 BFGS: 8 11:07:28 -294.028733 13.748119 BFGS: 9 11:07:28 -295.630015 13.116650 BFGS: 10 11:07:28 -297.176947 12.687900 BFGS: 11 11:07:28 -298.668007 12.219773 BFGS: 12 11:07:28 -300.159816 11.805588 BFGS: 13 11:07:28 -301.649019 11.377063 BFGS: 14 11:07:28 -303.140264 10.946092 BFGS: 15 11:07:28 -304.636857 10.511771 BFGS: 16 11:07:29 -306.147088 10.042230 BFGS: 17 11:07:29 -307.684345 9.552526 BFGS: 18 11:07:29 -309.275444 9.041402 BFGS: 19 11:07:29 -310.989704 8.455426 BFGS: 20 11:07:29 -312.678714 8.697598 BFGS: 21 11:07:29 -314.290598 13.542224 BFGS: 22 11:07:29 -316.317019 13.097873 BFGS: 23 11:07:29 -318.732990 13.935988 BFGS: 24 11:07:29 -321.468210 16.239599 BFGS: 25 11:07:29 -324.270850 18.049152 BFGS: 26 11:07:29 -328.006601 20.677387 BFGS: 27 11:07:29 -330.396674 25.791323 BFGS: 28 11:07:29 -335.355668 25.892671 BFGS: 29 11:07:30 -339.897173 33.607592 BFGS: 30 11:07:30 -345.696473 32.561140 BFGS: 31 11:07:30 -351.213042 32.014358 BFGS: 32 11:07:30 -355.987246 30.850186 BFGS: 33 11:07:30 -359.671130 30.170674 BFGS: 34 11:07:30 -362.866313 29.348122 BFGS: 35 11:07:30 -365.493148 29.094941 BFGS: 36 11:07:30 -367.897521 28.891853 BFGS: 37 11:07:30 -370.068047 29.069184 BFGS: 38 11:07:30 -372.152869 29.388368 BFGS: 39 11:07:30 -374.175048 30.126645 BFGS: 40 11:07:30 -376.185957 32.389465 BFGS: 41 11:07:30 -378.192881 34.762264 BFGS: 42 11:07:30 -380.201473 37.222525 BFGS: 43 11:07:30 -382.209062 39.782943 BFGS: 44 11:07:30 -384.218187 42.455122 BFGS: 45 11:07:30 -386.225991 45.225467 BFGS: 46 11:07:30 -388.237976 48.110135 BFGS: 47 11:07:31 -390.247014 51.061518 BFGS: 48 11:07:31 -392.250870 54.137674 BFGS: 49 11:07:31 -394.248555 57.288080 BFGS: 50 11:07:31 -396.239833 60.555146 BFGS: 51 11:07:31 -398.225023 63.941348 BFGS: 52 11:07:31 -400.208488 67.389965 BFGS: 53 11:07:31 -402.200004 71.011274 BFGS: 54 11:07:31 -404.203677 74.667840 BFGS: 55 11:07:31 -406.197880 78.510752 BFGS: 56 11:07:31 -408.168160 82.260125 BFGS: 57 11:07:31 -410.115613 86.176673 BFGS: 58 11:07:31 -412.045782 90.064326 BFGS: 59 11:07:31 -413.953636 94.037699 BFGS: 60 11:07:31 -415.836258 98.029934 BFGS: 61 11:07:31 -417.697427 102.033540 BFGS: 62 11:07:31 -419.530399 106.119797 BFGS: 63 11:07:31 -421.348710 110.189713 BFGS: 64 11:07:31 -423.138458 114.341573 BFGS: 65 11:07:31 -424.903219 118.427995 BFGS: 66 11:07:32 -426.637968 122.654748 BFGS: 67 11:07:32 -428.350486 126.796447 BFGS: 68 11:07:32 -430.036986 131.066397 BFGS: 69 11:07:32 -431.701619 135.286436 BFGS: 70 11:07:32 -433.346382 139.546432 BFGS: 71 11:07:32 -434.974955 143.834738 BFGS: 72 11:07:32 -436.584264 148.020305 BFGS: 73 11:07:32 -438.174767 152.271435 BFGS: 74 11:07:32 -439.749060 156.256570 BFGS: 75 11:07:32 -441.306948 160.332141 BFGS: 76 11:07:32 -442.847291 164.047755 BFGS: 77 11:07:32 -444.380848 167.774443 BFGS: 78 11:07:32 -445.900679 171.219141 BFGS: 79 11:07:33 -447.422669 174.553958 BFGS: 80 11:07:33 -448.931778 177.755982 BFGS: 81 11:07:33 -450.444559 180.775731 BFGS: 82 11:07:33 -451.948492 183.775558 BFGS: 83 11:07:33 -453.460452 186.453049 BFGS: 84 11:07:33 -454.957586 189.262358 BFGS: 85 11:07:33 -456.463646 191.571371 BFGS: 86 11:07:33 -457.953309 194.084544 BFGS: 87 11:07:33 -459.445825 196.045385 BFGS: 88 11:07:33 -460.922482 198.173056 BFGS: 89 11:07:33 -462.395082 199.759118 BFGS: 90 11:07:33 -463.858357 201.480535 BFGS: 91 11:07:33 -465.294521 202.600975 BFGS: 92 11:07:33 -466.755750 203.923466 BFGS: 93 11:07:34 -468.132696 204.629114 BFGS: 94 11:07:34 -469.568979 205.291670 BFGS: 95 11:07:34 -470.913750 205.654177 BFGS: 96 11:07:34 -472.296637 205.688019 BFGS: 97 11:07:34 -473.594483 205.451957 BFGS: 98 11:07:34 -474.949230 205.069986 BFGS: 99 11:07:34 -476.166978 203.902253 BFGS: 100 11:07:34 -477.440409 203.100314 BFGS: 101 11:07:34 -478.651772 201.518584 BFGS: 102 11:07:34 -479.838768 199.566539 BFGS: 103 11:07:34 -481.051081 197.680502 BFGS: 104 11:07:34 -482.282525 194.767850 BFGS: 105 11:07:34 -483.572041 192.181158 BFGS: 106 11:07:35 -485.031068 188.584022 BFGS: 107 11:07:35 -486.584934 185.020325 BFGS: 108 11:07:35 -488.586771 182.834965 BFGS: 109 11:07:35 -490.802808 182.060055 BFGS: 110 11:07:35 -492.959738 179.588349 BFGS: 111 11:07:35 -495.164744 175.921059 BFGS: 112 11:07:35 -497.273941 171.751817 BFGS: 113 11:07:35 -499.452572 166.651474 BFGS: 114 11:07:35 -501.491662 161.690261 BFGS: 115 11:07:35 -503.568965 158.504270 BFGS: 116 11:07:36 -505.429068 156.109750 BFGS: 117 11:07:36 -507.319819 152.739446 BFGS: 118 11:07:36 -508.956234 150.032809 BFGS: 119 11:07:36 -510.616859 146.407337 BFGS: 120 11:07:36 -512.056270 143.352392 BFGS: 121 11:07:36 -513.476094 139.599657 BFGS: 122 11:07:36 -514.746931 136.178556 BFGS: 123 11:07:36 -515.970828 132.307340 BFGS: 124 11:07:36 -517.111365 128.471559 BFGS: 125 11:07:36 -518.216803 124.251089 BFGS: 126 11:07:36 -519.285212 119.926495 BFGS: 127 11:07:36 -520.208097 116.280391 BFGS: 128 11:07:36 -521.144651 113.544594 BFGS: 129 11:07:37 -522.240014 111.760013 BFGS: 130 11:07:37 -523.598699 110.912550 BFGS: 131 11:07:37 -525.163545 110.901921 BFGS: 132 11:07:37 -526.560133 111.341631 BFGS: 133 11:07:37 -527.900017 111.953744 BFGS: 134 11:07:37 -529.220052 112.608157 BFGS: 135 11:07:37 -530.533791 113.210942 BFGS: 136 11:07:37 -531.846459 113.712102 BFGS: 137 11:07:37 -533.158807 114.091245 BFGS: 138 11:07:37 -534.469078 114.321728 BFGS: 139 11:07:37 -535.778153 114.374030 BFGS: 140 11:07:38 -537.085091 114.223976 BFGS: 141 11:07:38 -538.384097 113.820637 BFGS: 142 11:07:38 -539.675326 113.122523 BFGS: 143 11:07:38 -540.952456 112.056625 BFGS: 144 11:07:38 -542.209236 110.570259 BFGS: 145 11:07:39 -543.436863 108.586615 BFGS: 146 11:07:39 -544.628398 106.026567 BFGS: 147 11:07:39 -545.766885 102.781111 BFGS: 148 11:07:39 -546.845415 98.736853 BFGS: 149 11:07:39 -547.849569 93.794420 BFGS: 150 11:07:39 -548.769833 87.894294 BFGS: 151 11:07:39 -549.634607 81.079760 BFGS: 152 11:07:39 -550.407106 79.019775 BFGS: 153 11:07:39 -551.650873 82.114699 BFGS: 154 11:07:40 -552.780239 86.834772 BFGS: 155 11:07:40 -553.898052 91.560721 BFGS: 156 11:07:40 -555.143003 95.394474 BFGS: 157 11:07:40 -556.437100 97.860635 BFGS: 158 11:07:40 -557.747200 99.443022 BFGS: 159 11:07:40 -559.054537 100.575615 BFGS: 160 11:07:40 -560.357366 101.463260 BFGS: 161 11:07:40 -561.652811 102.181319 BFGS: 162 11:07:40 -562.951117 102.738668 BFGS: 163 11:07:40 -564.244644 103.187297 BFGS: 164 11:07:40 -565.526926 103.511999 BFGS: 165 11:07:41 -566.801719 103.699467 BFGS: 166 11:07:41 -568.058331 103.778567 BFGS: 167 11:07:41 -569.295761 103.746133 BFGS: 168 11:07:41 -570.512710 103.599810 BFGS: 169 11:07:41 -571.710915 103.335491 BFGS: 170 11:07:41 -572.890187 102.951067 BFGS: 171 11:07:41 -574.055180 102.432267 BFGS: 172 11:07:42 -575.211153 101.787076 BFGS: 173 11:07:42 -576.354088 101.028441 BFGS: 174 11:07:42 -577.519155 100.106791 BFGS: 175 11:07:42 -578.683318 99.021984 BFGS: 176 11:07:42 -579.889804 97.768315 BFGS: 177 11:07:43 -581.129189 96.327192 BFGS: 178 11:07:43 -582.436057 94.729905 BFGS: 179 11:07:43 -583.805689 92.926200 BFGS: 180 11:07:43 -585.286143 92.449955 BFGS: 181 11:07:43 -586.857920 93.056017 BFGS: 182 11:07:44 -588.574651 93.431816 BFGS: 183 11:07:44 -590.411774 93.588342 BFGS: 184 11:07:44 -592.434008 93.479386 BFGS: 185 11:07:44 -594.591421 93.124416 BFGS: 186 11:07:44 -596.944441 92.490381 BFGS: 187 11:07:44 -599.421412 91.623306 BFGS: 188 11:07:45 -602.110339 90.475474 BFGS: 189 11:07:45 -604.893762 89.101052 BFGS: 190 11:07:45 -607.929289 87.425514 BFGS: 191 11:07:45 -610.902723 85.696157 BFGS: 192 11:07:45 -614.109741 83.642159 BFGS: 193 11:07:46 -617.238616 81.627710 BFGS: 194 11:07:46 -620.423324 81.122056 BFGS: 195 11:07:46 -623.684978 80.501381 BFGS: 196 11:07:46 -626.858004 79.682507 BFGS: 197 11:07:46 -630.058498 78.757379 BFGS: 198 11:07:46 -633.194462 77.662363 BFGS: 199 11:07:46 -636.310594 76.528508 BFGS: 200 11:07:46 -639.371785 75.316564 BFGS: 201 11:07:46 -642.396988 74.067959 BFGS: 202 11:07:46 -645.359523 72.796069 BFGS: 203 11:07:47 -648.235549 71.558513 BFGS: 204 11:07:47 -650.981668 70.385622 BFGS: 205 11:07:47 -653.557944 69.343092 BFGS: 206 11:07:47 -655.994577 68.427752 BFGS: 207 11:07:47 -658.264509 67.701841 BFGS: 208 11:07:47 -660.404354 67.133538 BFGS: 209 11:07:47 -662.429493 66.729334 BFGS: 210 11:07:47 -664.359210 66.496153 BFGS: 211 11:07:47 -666.237816 66.410186 BFGS: 212 11:07:47 -668.116517 66.325944 BFGS: 213 11:07:47 -670.012615 66.188140 BFGS: 214 11:07:47 -671.942767 66.007644 BFGS: 215 11:07:47 -673.914727 65.775523 BFGS: 216 11:07:47 -675.948202 65.477024 BFGS: 217 11:07:47 -678.049028 65.124833 BFGS: 218 11:07:48 -680.231017 64.703410 BFGS: 219 11:07:48 -682.487007 64.257336 BFGS: 220 11:07:48 -684.828413 63.775402 BFGS: 221 11:07:48 -687.251932 63.279289 BFGS: 222 11:07:48 -689.770848 62.747985 BFGS: 223 11:07:48 -692.375680 62.219777 BFGS: 224 11:07:48 -695.079515 61.668058 BFGS: 225 11:07:48 -697.862105 61.146589 BFGS: 226 11:07:48 -700.756358 60.585541 BFGS: 227 11:07:48 -703.712168 60.081327 BFGS: 228 11:07:48 -706.795029 59.515132 BFGS: 229 11:07:48 -709.886133 59.098942 BFGS: 230 11:07:48 -713.189099 58.442565 BFGS: 231 11:07:48 -716.170695 58.432345 BFGS: 232 11:07:48 -719.313937 58.141309 BFGS: 233 11:07:49 -722.085231 57.680550 BFGS: 234 11:07:49 -726.253526 56.693657 BFGS: 235 11:07:49 -730.008796 55.822528 BFGS: 236 11:07:49 -733.688320 55.048074 BFGS: 237 11:07:49 -737.332057 54.256011 BFGS: 238 11:07:49 -740.944915 53.434143 BFGS: 239 11:07:49 -744.514665 52.537301 BFGS: 240 11:07:49 -748.031490 51.521600 BFGS: 241 11:07:49 -751.408649 50.350792 BFGS: 242 11:07:49 -754.519863 49.031900 BFGS: 243 11:07:49 -757.336200 47.528907 BFGS: 244 11:07:49 -759.848109 45.840910 BFGS: 245 11:07:49 -762.029457 43.971908 BFGS: 246 11:07:49 -763.898935 41.895869 BFGS: 247 11:07:49 -765.471120 39.627253 BFGS: 248 11:07:50 -766.773366 37.177669 BFGS: 249 11:07:50 -767.831891 34.569050 BFGS: 250 11:07:50 -768.678648 31.814128 BFGS: 251 11:07:50 -769.341243 28.924869 BFGS: 252 11:07:50 -769.850805 25.894309 BFGS: 253 11:07:50 -770.234716 22.684247 BFGS: 254 11:07:50 -770.534786 19.156833 BFGS: 255 11:07:50 -770.751072 18.474408 BFGS: 256 11:07:50 -771.122538 21.150036 BFGS: 257 11:07:50 -771.483997 22.656624 BFGS: 258 11:07:50 -771.741179 22.873357 BFGS: 259 11:07:50 -771.897023 21.408174 BFGS: 260 11:07:50 -772.003028 19.815208 BFGS: 261 11:07:50 -772.067368 18.243760 BFGS: 262 11:07:51 -772.132025 17.470142 BFGS: 263 11:07:51 -772.209511 16.661261 BFGS: 264 11:07:51 -772.304871 16.980129 BFGS: 265 11:07:51 -772.423355 17.258250 BFGS: 266 11:07:51 -772.587938 18.269748 BFGS: 267 11:07:51 -772.874373 18.788303 BFGS: 268 11:07:51 -773.232330 19.126473 BFGS: 269 11:07:51 -773.684013 18.935406 BFGS: 270 11:07:51 -774.212860 18.482391 BFGS: 271 11:07:51 -774.798032 17.769466 BFGS: 272 11:07:51 -775.423433 16.816838 BFGS: 273 11:07:51 -776.062605 15.680288 BFGS: 274 11:07:51 -776.702447 14.316467 BFGS: 275 11:07:51 -777.320480 12.782933 BFGS: 276 11:07:51 -777.894579 11.134256 BFGS: 277 11:07:52 -778.410845 9.432984 BFGS: 278 11:07:52 -778.850126 7.828212 BFGS: 279 11:07:52 -779.165799 6.636745 BFGS: 280 11:07:52 -779.380640 5.829574 BFGS: 281 11:07:52 -779.534692 5.022006 BFGS: 282 11:07:52 -779.646158 4.613293 BFGS: 283 11:07:52 -779.713151 3.400756 BFGS: 284 11:07:52 -779.751549 1.591601 BFGS: 285 11:07:52 -779.761120 1.235187 BFGS: 286 11:07:52 -779.763310 1.079741 BFGS: 287 11:07:52 -779.764151 0.842772 BFGS: 288 11:07:52 -779.764525 0.629903 BFGS: 289 11:07:52 -779.764733 0.414577 BFGS: 290 11:07:52 -779.764855 0.189616 BFGS: 291 11:07:53 -779.764896 0.045596 BFGS: 292 11:07:53 -779.764903 0.011310 BFGS: 293 11:07:53 -779.764903 0.004634 BFGS: 294 11:07:53 -779.764903 0.001669 BFGS: 295 11:07:53 -779.764903 0.000416 BFGS: 296 11:07:53 -779.764903 0.000066 BFGS: 297 11:07:53 -779.764903 0.000018 BFGS: 298 11:07:53 -779.764903 0.000004 BFGS: 299 11:07:53 -779.764903 0.000000 BFGS: 300 11:07:53 -779.764903 0.000000 BFGS: 301 11:07:53 -779.764903 0.000000 BFGS: 302 11:07:53 -779.764903 0.000000 BFGS: 303 11:07:53 -779.764903 0.000000 Minimization converged after 303 steps. Maximum force component: 1.572999280033101e-08 eV/Angstrom Maximum stress component: 1.4883535982625957e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.68890053 0. 0.5 ] [0.31109947 0. 0.5 ] [0.75353138 0.5 0. ] [0.24646862 0.5 0. ] [0.86537301 0.77373956 0.50015473] [0.13462699 0.22626044 0.50015473] [0.13462699 0.77373956 0.49984527] [0.86537301 0.22626044 0.49984527] [0.58445016 0.66646742 0.73115065] [0.41554984 0.33353258 0.73115065] [0.41554984 0.66646742 0.26884935] [0.58445016 0.33353258 0.26884935]] cellpar = Cell([7.034053014636471, 3.5176990117894316, 1.4515945658211258]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.22171151e-09 0.00000000e+00 0.00000000e+00] [-5.22171151e-09 0.00000000e+00 0.00000000e+00] [ 1.74055864e-09 0.00000000e+00 0.00000000e+00] [-1.74055864e-09 0.00000000e+00 0.00000000e+00] [ 1.98373220e-09 4.95092884e-09 1.24886455e-09] [-1.98373220e-09 -4.95092884e-09 1.24886455e-09] [-1.98373220e-09 4.95092884e-09 -1.24886455e-09] [ 1.98373220e-09 -4.95092884e-09 -1.24886455e-09] [-4.43161859e-09 -6.07703673e-09 -1.57299928e-08] [ 4.43161859e-09 6.07703673e-09 -1.57299928e-08] [ 4.43161859e-09 -6.07703673e-09 1.57299928e-08] [-4.43161859e-09 6.07703673e-09 1.57299928e-08]] stress = [-7.1496462e-10 -1.4883536e-09 9.8033720e-10 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -51.98432688263568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0