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 14:45:54 -272.861019 19.1304 BFGS: 1 14:45:54 -276.814156 18.5146 BFGS: 2 14:45:54 -280.136687 17.7706 BFGS: 3 14:45:54 -283.119187 17.1215 BFGS: 4 14:45:55 -285.857707 16.4589 BFGS: 5 14:45:55 -288.218182 15.6930 BFGS: 6 14:45:55 -290.337479 15.0426 BFGS: 7 14:45:55 -292.277698 14.3216 BFGS: 8 14:45:55 -294.028733 13.7481 BFGS: 9 14:45:56 -295.630015 13.1166 BFGS: 10 14:45:56 -297.176947 12.6879 BFGS: 11 14:45:56 -298.668007 12.2198 BFGS: 12 14:45:57 -300.159816 11.8056 BFGS: 13 14:45:57 -301.649019 11.3771 BFGS: 14 14:45:57 -303.140264 10.9461 BFGS: 15 14:45:57 -304.636857 10.5118 BFGS: 16 14:45:58 -306.147088 10.0422 BFGS: 17 14:45:58 -307.684345 9.5525 BFGS: 18 14:45:59 -309.275444 9.0414 BFGS: 19 14:46:00 -310.989704 8.4554 BFGS: 20 14:46:00 -312.678714 8.6976 BFGS: 21 14:46:01 -314.290598 13.5422 BFGS: 22 14:46:01 -316.317019 13.0979 BFGS: 23 14:46:01 -318.732990 13.9360 BFGS: 24 14:46:02 -321.468210 16.2396 BFGS: 25 14:46:02 -324.270850 18.0492 BFGS: 26 14:46:02 -328.006601 20.6774 BFGS: 27 14:46:03 -330.396674 25.7913 BFGS: 28 14:46:03 -335.355668 25.8927 BFGS: 29 14:46:04 -339.897173 33.6076 BFGS: 30 14:46:04 -345.696473 32.5611 BFGS: 31 14:46:04 -351.213042 32.0144 BFGS: 32 14:46:05 -355.987246 30.8502 BFGS: 33 14:46:05 -359.671130 30.1707 BFGS: 34 14:46:05 -362.866313 29.3481 BFGS: 35 14:46:06 -365.493148 29.0949 BFGS: 36 14:46:06 -367.897521 28.8919 BFGS: 37 14:46:06 -370.068047 29.0692 BFGS: 38 14:46:06 -372.152869 29.3884 BFGS: 39 14:46:07 -374.175048 30.1266 BFGS: 40 14:46:07 -376.185957 32.3895 BFGS: 41 14:46:07 -378.192881 34.7623 BFGS: 42 14:46:07 -380.201473 37.2225 BFGS: 43 14:46:07 -382.209062 39.7829 BFGS: 44 14:46:08 -384.218187 42.4551 BFGS: 45 14:46:08 -386.225991 45.2255 BFGS: 46 14:46:08 -388.237976 48.1101 BFGS: 47 14:46:08 -390.247014 51.0615 BFGS: 48 14:46:08 -392.250870 54.1377 BFGS: 49 14:46:08 -394.248555 57.2881 BFGS: 50 14:46:09 -396.239833 60.5551 BFGS: 51 14:46:09 -398.225023 63.9413 BFGS: 52 14:46:09 -400.208488 67.3900 BFGS: 53 14:46:10 -402.200004 71.0113 BFGS: 54 14:46:10 -404.203677 74.6678 BFGS: 55 14:46:10 -406.197880 78.5108 BFGS: 56 14:46:11 -408.168160 82.2601 BFGS: 57 14:46:11 -410.115613 86.1767 BFGS: 58 14:46:12 -412.045782 90.0643 BFGS: 59 14:46:12 -413.953636 94.0377 BFGS: 60 14:46:12 -415.836258 98.0299 BFGS: 61 14:46:12 -417.697427 102.0335 BFGS: 62 14:46:13 -419.530399 106.1198 BFGS: 63 14:46:13 -421.348710 110.1897 BFGS: 64 14:46:14 -423.138458 114.3416 BFGS: 65 14:46:14 -424.903219 118.4280 BFGS: 66 14:46:15 -426.637968 122.6547 BFGS: 67 14:46:15 -428.350486 126.7964 BFGS: 68 14:46:16 -430.036986 131.0664 BFGS: 69 14:46:16 -431.701619 135.2864 BFGS: 70 14:46:17 -433.346382 139.5464 BFGS: 71 14:46:17 -434.974955 143.8347 BFGS: 72 14:46:18 -436.584264 148.0203 BFGS: 73 14:46:18 -438.174767 152.2714 BFGS: 74 14:46:18 -439.749060 156.2566 BFGS: 75 14:46:19 -441.306948 160.3321 BFGS: 76 14:46:19 -442.847291 164.0478 BFGS: 77 14:46:20 -444.380848 167.7744 BFGS: 78 14:46:20 -445.900679 171.2191 BFGS: 79 14:46:20 -447.422669 174.5540 BFGS: 80 14:46:21 -448.931778 177.7560 BFGS: 81 14:46:21 -450.444559 180.7757 BFGS: 82 14:46:22 -451.948492 183.7756 BFGS: 83 14:46:22 -453.460452 186.4530 BFGS: 84 14:46:23 -454.957586 189.2624 BFGS: 85 14:46:23 -456.463646 191.5714 BFGS: 86 14:46:23 -457.953309 194.0845 BFGS: 87 14:46:24 -459.445825 196.0454 BFGS: 88 14:46:24 -460.922482 198.1731 BFGS: 89 14:46:24 -462.395082 199.7591 BFGS: 90 14:46:25 -463.858357 201.4805 BFGS: 91 14:46:25 -465.294521 202.6010 BFGS: 92 14:46:25 -466.755750 203.9235 BFGS: 93 14:46:26 -468.132696 204.6291 BFGS: 94 14:46:26 -469.568979 205.2917 BFGS: 95 14:46:26 -470.913750 205.6542 BFGS: 96 14:46:27 -472.296637 205.6880 BFGS: 97 14:46:27 -473.594483 205.4520 BFGS: 98 14:46:27 -474.949230 205.0700 BFGS: 99 14:46:28 -476.166978 203.9023 BFGS: 100 14:46:28 -477.440409 203.1003 BFGS: 101 14:46:28 -478.651772 201.5186 BFGS: 102 14:46:29 -479.838768 199.5665 BFGS: 103 14:46:29 -481.051081 197.6805 BFGS: 104 14:46:29 -482.282525 194.7679 BFGS: 105 14:46:29 -483.572041 192.1812 BFGS: 106 14:46:30 -485.031068 188.5840 BFGS: 107 14:46:30 -486.584934 185.0203 BFGS: 108 14:46:30 -488.586771 182.8350 BFGS: 109 14:46:30 -490.802808 182.0601 BFGS: 110 14:46:30 -492.959738 179.5883 BFGS: 111 14:46:30 -495.164744 175.9211 BFGS: 112 14:46:30 -497.273941 171.7518 BFGS: 113 14:46:31 -499.452572 166.6515 BFGS: 114 14:46:31 -501.491662 161.6903 BFGS: 115 14:46:31 -503.568965 158.5043 BFGS: 116 14:46:31 -505.429068 156.1097 BFGS: 117 14:46:31 -507.319819 152.7394 BFGS: 118 14:46:31 -508.956234 150.0328 BFGS: 119 14:46:31 -510.616859 146.4073 BFGS: 120 14:46:31 -512.056270 143.3524 BFGS: 121 14:46:31 -513.476094 139.5997 BFGS: 122 14:46:31 -514.746931 136.1786 BFGS: 123 14:46:31 -515.970828 132.3073 BFGS: 124 14:46:31 -517.111365 128.4716 BFGS: 125 14:46:32 -518.216803 124.2511 BFGS: 126 14:46:32 -519.285212 119.9265 BFGS: 127 14:46:32 -520.208097 116.2804 BFGS: 128 14:46:32 -521.144651 113.5446 BFGS: 129 14:46:32 -522.240014 111.7600 BFGS: 130 14:46:32 -523.598699 110.9125 BFGS: 131 14:46:32 -525.163545 110.9019 BFGS: 132 14:46:32 -526.560133 111.3416 BFGS: 133 14:46:32 -527.900017 111.9537 BFGS: 134 14:46:32 -529.220052 112.6082 BFGS: 135 14:46:32 -530.533791 113.2109 BFGS: 136 14:46:32 -531.846459 113.7121 BFGS: 137 14:46:32 -533.158807 114.0912 BFGS: 138 14:46:32 -534.469078 114.3217 BFGS: 139 14:46:33 -535.778153 114.3740 BFGS: 140 14:46:33 -537.085091 114.2240 BFGS: 141 14:46:33 -538.384097 113.8206 BFGS: 142 14:46:33 -539.675326 113.1225 BFGS: 143 14:46:33 -540.952456 112.0566 BFGS: 144 14:46:33 -542.209236 110.5703 BFGS: 145 14:46:33 -543.436863 108.5866 BFGS: 146 14:46:34 -544.628398 106.0266 BFGS: 147 14:46:34 -545.766885 102.7811 BFGS: 148 14:46:34 -546.845415 98.7369 BFGS: 149 14:46:34 -547.849569 93.7944 BFGS: 150 14:46:34 -548.769833 87.8943 BFGS: 151 14:46:34 -549.634607 81.0798 BFGS: 152 14:46:34 -550.407106 79.0198 BFGS: 153 14:46:34 -551.650873 82.1147 BFGS: 154 14:46:34 -552.780239 86.8348 BFGS: 155 14:46:34 -553.898052 91.5607 BFGS: 156 14:46:34 -555.143003 95.3945 BFGS: 157 14:46:34 -556.437100 97.8606 BFGS: 158 14:46:34 -557.747200 99.4430 BFGS: 159 14:46:35 -559.054537 100.5756 BFGS: 160 14:46:35 -560.357366 101.4633 BFGS: 161 14:46:35 -561.652811 102.1813 BFGS: 162 14:46:35 -562.951117 102.7387 BFGS: 163 14:46:35 -564.244644 103.1873 BFGS: 164 14:46:35 -565.526926 103.5120 BFGS: 165 14:46:35 -566.801719 103.6995 BFGS: 166 14:46:35 -568.058331 103.7786 BFGS: 167 14:46:35 -569.295761 103.7461 BFGS: 168 14:46:35 -570.512710 103.5998 BFGS: 169 14:46:35 -571.710915 103.3355 BFGS: 170 14:46:35 -572.890187 102.9511 BFGS: 171 14:46:35 -574.055180 102.4323 BFGS: 172 14:46:35 -575.211153 101.7871 BFGS: 173 14:46:36 -576.354088 101.0284 BFGS: 174 14:46:36 -577.519155 100.1068 BFGS: 175 14:46:36 -578.683318 99.0220 BFGS: 176 14:46:36 -579.889804 97.7683 BFGS: 177 14:46:36 -581.129189 96.3272 BFGS: 178 14:46:36 -582.436057 94.7299 BFGS: 179 14:46:36 -583.805689 92.9262 BFGS: 180 14:46:36 -585.286143 92.4500 BFGS: 181 14:46:36 -586.857920 93.0560 BFGS: 182 14:46:36 -588.574651 93.4318 BFGS: 183 14:46:36 -590.411774 93.5883 BFGS: 184 14:46:36 -592.434008 93.4794 BFGS: 185 14:46:37 -594.591421 93.1244 BFGS: 186 14:46:37 -596.944441 92.4904 BFGS: 187 14:46:37 -599.421412 91.6233 BFGS: 188 14:46:37 -602.110339 90.4755 BFGS: 189 14:46:37 -604.893762 89.1011 BFGS: 190 14:46:37 -607.929289 87.4255 BFGS: 191 14:46:37 -610.902723 85.6962 BFGS: 192 14:46:37 -614.109741 83.6422 BFGS: 193 14:46:37 -617.238616 81.6277 BFGS: 194 14:46:37 -620.423324 81.1221 BFGS: 195 14:46:37 -623.684978 80.5014 BFGS: 196 14:46:37 -626.858004 79.6825 BFGS: 197 14:46:38 -630.058498 78.7574 BFGS: 198 14:46:38 -633.194462 77.6624 BFGS: 199 14:46:38 -636.310594 76.5285 BFGS: 200 14:46:38 -639.371785 75.3166 BFGS: 201 14:46:38 -642.396988 74.0680 BFGS: 202 14:46:38 -645.359523 72.7961 BFGS: 203 14:46:38 -648.235549 71.5585 BFGS: 204 14:46:38 -650.981668 70.3856 BFGS: 205 14:46:38 -653.557944 69.3431 BFGS: 206 14:46:38 -655.994577 68.4278 BFGS: 207 14:46:38 -658.264509 67.7018 BFGS: 208 14:46:39 -660.404354 67.1335 BFGS: 209 14:46:39 -662.429493 66.7293 BFGS: 210 14:46:39 -664.359210 66.4962 BFGS: 211 14:46:39 -666.237816 66.4102 BFGS: 212 14:46:39 -668.116517 66.3259 BFGS: 213 14:46:39 -670.012615 66.1881 BFGS: 214 14:46:39 -671.942767 66.0076 BFGS: 215 14:46:39 -673.914727 65.7755 BFGS: 216 14:46:39 -675.948202 65.4770 BFGS: 217 14:46:39 -678.049028 65.1248 BFGS: 218 14:46:39 -680.231017 64.7034 BFGS: 219 14:46:39 -682.487007 64.2573 BFGS: 220 14:46:40 -684.828413 63.7754 BFGS: 221 14:46:40 -687.251932 63.2793 BFGS: 222 14:46:40 -689.770848 62.7480 BFGS: 223 14:46:40 -692.375680 62.2198 BFGS: 224 14:46:40 -695.079515 61.6681 BFGS: 225 14:46:40 -697.862105 61.1466 BFGS: 226 14:46:40 -700.756358 60.5855 BFGS: 227 14:46:40 -703.712168 60.0813 BFGS: 228 14:46:40 -706.795029 59.5151 BFGS: 229 14:46:40 -709.886133 59.0989 BFGS: 230 14:46:40 -713.189099 58.4426 BFGS: 231 14:46:40 -716.170695 58.4323 BFGS: 232 14:46:40 -719.313937 58.1413 BFGS: 233 14:46:41 -722.085231 57.6805 BFGS: 234 14:46:41 -726.253526 56.6937 BFGS: 235 14:46:41 -730.008796 55.8225 BFGS: 236 14:46:41 -733.688320 55.0481 BFGS: 237 14:46:41 -737.332057 54.2560 BFGS: 238 14:46:41 -740.944915 53.4341 BFGS: 239 14:46:41 -744.514665 52.5373 BFGS: 240 14:46:41 -748.031490 51.5216 BFGS: 241 14:46:41 -751.408649 50.3508 BFGS: 242 14:46:41 -754.519863 49.0319 BFGS: 243 14:46:41 -757.336200 47.5289 BFGS: 244 14:46:41 -759.848109 45.8409 BFGS: 245 14:46:42 -762.029457 43.9719 BFGS: 246 14:46:42 -763.898935 41.8959 BFGS: 247 14:46:42 -765.471120 39.6273 BFGS: 248 14:46:42 -766.773366 37.1777 BFGS: 249 14:46:42 -767.831891 34.5691 BFGS: 250 14:46:42 -768.678648 31.8141 BFGS: 251 14:46:42 -769.341243 28.9249 BFGS: 252 14:46:42 -769.850805 25.8943 BFGS: 253 14:46:42 -770.234716 22.6842 BFGS: 254 14:46:42 -770.534786 19.1568 BFGS: 255 14:46:42 -770.751072 18.4744 BFGS: 256 14:46:42 -771.122538 21.1500 BFGS: 257 14:46:43 -771.483997 22.6566 BFGS: 258 14:46:43 -771.741179 22.8734 BFGS: 259 14:46:43 -771.897023 21.4082 BFGS: 260 14:46:43 -772.003028 19.8152 BFGS: 261 14:46:43 -772.067368 18.2438 BFGS: 262 14:46:43 -772.132025 17.4701 BFGS: 263 14:46:43 -772.209511 16.6613 BFGS: 264 14:46:43 -772.304871 16.9801 BFGS: 265 14:46:43 -772.423355 17.2582 BFGS: 266 14:46:43 -772.587938 18.2697 BFGS: 267 14:46:43 -772.874373 18.7883 BFGS: 268 14:46:43 -773.232330 19.1265 BFGS: 269 14:46:44 -773.684013 18.9354 BFGS: 270 14:46:44 -774.212860 18.4824 BFGS: 271 14:46:44 -774.798032 17.7695 BFGS: 272 14:46:44 -775.423433 16.8168 BFGS: 273 14:46:44 -776.062605 15.6803 BFGS: 274 14:46:44 -776.702447 14.3165 BFGS: 275 14:46:44 -777.320480 12.7829 BFGS: 276 14:46:44 -777.894579 11.1343 BFGS: 277 14:46:44 -778.410845 9.4330 BFGS: 278 14:46:44 -778.850126 7.8282 BFGS: 279 14:46:44 -779.165799 6.6367 BFGS: 280 14:46:45 -779.380640 5.8296 BFGS: 281 14:46:45 -779.534692 5.0220 BFGS: 282 14:46:45 -779.646158 4.6133 BFGS: 283 14:46:45 -779.713151 3.4008 BFGS: 284 14:46:45 -779.751549 1.5916 BFGS: 285 14:46:45 -779.761120 1.2352 BFGS: 286 14:46:45 -779.763310 1.0797 BFGS: 287 14:46:45 -779.764151 0.8428 BFGS: 288 14:46:45 -779.764525 0.6299 BFGS: 289 14:46:45 -779.764733 0.4146 BFGS: 290 14:46:45 -779.764855 0.1896 BFGS: 291 14:46:46 -779.764896 0.0456 BFGS: 292 14:46:46 -779.764903 0.0113 BFGS: 293 14:46:46 -779.764903 0.0046 BFGS: 294 14:46:46 -779.764903 0.0017 BFGS: 295 14:46:46 -779.764903 0.0004 BFGS: 296 14:46:46 -779.764903 0.0001 BFGS: 297 14:46:46 -779.764903 0.0000 BFGS: 298 14:46:46 -779.764903 0.0000 BFGS: 299 14:46:46 -779.764903 0.0000 BFGS: 300 14:46:46 -779.764903 0.0000 BFGS: 301 14:46:46 -779.764903 0.0000 BFGS: 302 14:46:47 -779.764903 0.0000 BFGS: 303 14:46:47 -779.764903 0.0000 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