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 13:34:51 -272.861019 19.1304 BFGS: 1 13:34:51 -276.814156 18.5146 BFGS: 2 13:34:52 -280.136687 17.7706 BFGS: 3 13:34:53 -283.119187 17.1215 BFGS: 4 13:34:53 -285.857707 16.4589 BFGS: 5 13:34:53 -288.218182 15.6930 BFGS: 6 13:34:54 -290.337479 15.0426 BFGS: 7 13:34:54 -292.277698 14.3216 BFGS: 8 13:34:55 -294.028733 13.7481 BFGS: 9 13:34:56 -295.630015 13.1166 BFGS: 10 13:34:56 -297.176947 12.6879 BFGS: 11 13:34:56 -298.668007 12.2198 BFGS: 12 13:34:56 -300.159816 11.8056 BFGS: 13 13:34:57 -301.649019 11.3771 BFGS: 14 13:34:57 -303.140264 10.9461 BFGS: 15 13:34:58 -304.636857 10.5118 BFGS: 16 13:34:58 -306.147088 10.0422 BFGS: 17 13:34:59 -307.684345 9.5525 BFGS: 18 13:35:00 -309.275444 9.0414 BFGS: 19 13:35:00 -310.989704 8.4554 BFGS: 20 13:35:01 -312.678714 8.6976 BFGS: 21 13:35:01 -314.290598 13.5422 BFGS: 22 13:35:02 -316.317019 13.0979 BFGS: 23 13:35:02 -318.732990 13.9360 BFGS: 24 13:35:03 -321.468210 16.2396 BFGS: 25 13:35:03 -324.270850 18.0492 BFGS: 26 13:35:04 -328.006601 20.6774 BFGS: 27 13:35:04 -330.396674 25.7913 BFGS: 28 13:35:04 -335.355668 25.8927 BFGS: 29 13:35:05 -339.897173 33.6076 BFGS: 30 13:35:05 -345.696473 32.5611 BFGS: 31 13:35:06 -351.213042 32.0144 BFGS: 32 13:35:06 -355.987246 30.8502 BFGS: 33 13:35:06 -359.671130 30.1707 BFGS: 34 13:35:07 -362.866313 29.3481 BFGS: 35 13:35:07 -365.493148 29.0949 BFGS: 36 13:35:07 -367.897521 28.8919 BFGS: 37 13:35:07 -370.068047 29.0692 BFGS: 38 13:35:07 -372.152869 29.3884 BFGS: 39 13:35:08 -374.175048 30.1266 BFGS: 40 13:35:08 -376.185957 32.3895 BFGS: 41 13:35:09 -378.192881 34.7623 BFGS: 42 13:35:09 -380.201473 37.2225 BFGS: 43 13:35:10 -382.209062 39.7829 BFGS: 44 13:35:10 -384.218187 42.4551 BFGS: 45 13:35:10 -386.225991 45.2255 BFGS: 46 13:35:11 -388.237976 48.1101 BFGS: 47 13:35:11 -390.247014 51.0615 BFGS: 48 13:35:11 -392.250870 54.1377 BFGS: 49 13:35:12 -394.248555 57.2881 BFGS: 50 13:35:12 -396.239833 60.5551 BFGS: 51 13:35:13 -398.225023 63.9413 BFGS: 52 13:35:13 -400.208488 67.3900 BFGS: 53 13:35:13 -402.200004 71.0113 BFGS: 54 13:35:13 -404.203677 74.6678 BFGS: 55 13:35:14 -406.197880 78.5108 BFGS: 56 13:35:14 -408.168160 82.2601 BFGS: 57 13:35:14 -410.115613 86.1767 BFGS: 58 13:35:14 -412.045782 90.0643 BFGS: 59 13:35:15 -413.953636 94.0377 BFGS: 60 13:35:15 -415.836258 98.0299 BFGS: 61 13:35:15 -417.697427 102.0335 BFGS: 62 13:35:16 -419.530399 106.1198 BFGS: 63 13:35:16 -421.348710 110.1897 BFGS: 64 13:35:17 -423.138458 114.3416 BFGS: 65 13:35:18 -424.903219 118.4280 BFGS: 66 13:35:19 -426.637968 122.6547 BFGS: 67 13:35:20 -428.350486 126.7964 BFGS: 68 13:35:21 -430.036986 131.0664 BFGS: 69 13:35:22 -431.701619 135.2864 BFGS: 70 13:35:22 -433.346382 139.5464 BFGS: 71 13:35:23 -434.974955 143.8347 BFGS: 72 13:35:24 -436.584264 148.0203 BFGS: 73 13:35:24 -438.174767 152.2714 BFGS: 74 13:35:25 -439.749060 156.2566 BFGS: 75 13:35:25 -441.306948 160.3321 BFGS: 76 13:35:26 -442.847291 164.0478 BFGS: 77 13:35:26 -444.380848 167.7744 BFGS: 78 13:35:26 -445.900679 171.2191 BFGS: 79 13:35:27 -447.422669 174.5540 BFGS: 80 13:35:27 -448.931778 177.7560 BFGS: 81 13:35:28 -450.444559 180.7757 BFGS: 82 13:35:28 -451.948492 183.7756 BFGS: 83 13:35:29 -453.460452 186.4530 BFGS: 84 13:35:29 -454.957586 189.2624 BFGS: 85 13:35:29 -456.463646 191.5714 BFGS: 86 13:35:30 -457.953309 194.0845 BFGS: 87 13:35:31 -459.445825 196.0454 BFGS: 88 13:35:31 -460.922482 198.1731 BFGS: 89 13:35:32 -462.395082 199.7591 BFGS: 90 13:35:32 -463.858357 201.4805 BFGS: 91 13:35:33 -465.294521 202.6010 BFGS: 92 13:35:33 -466.755750 203.9235 BFGS: 93 13:35:34 -468.132696 204.6291 BFGS: 94 13:35:35 -469.568979 205.2917 BFGS: 95 13:35:36 -470.913750 205.6542 BFGS: 96 13:35:36 -472.296637 205.6880 BFGS: 97 13:35:37 -473.594483 205.4520 BFGS: 98 13:35:37 -474.949230 205.0700 BFGS: 99 13:35:38 -476.166978 203.9023 BFGS: 100 13:35:38 -477.440409 203.1003 BFGS: 101 13:35:38 -478.651772 201.5186 BFGS: 102 13:35:39 -479.838768 199.5665 BFGS: 103 13:35:39 -481.051081 197.6805 BFGS: 104 13:35:40 -482.282525 194.7679 BFGS: 105 13:35:40 -483.572041 192.1812 BFGS: 106 13:35:40 -485.031068 188.5840 BFGS: 107 13:35:41 -486.584934 185.0203 BFGS: 108 13:35:42 -488.586771 182.8350 BFGS: 109 13:35:42 -490.802808 182.0601 BFGS: 110 13:35:43 -492.959738 179.5883 BFGS: 111 13:35:43 -495.164744 175.9211 BFGS: 112 13:35:44 -497.273941 171.7518 BFGS: 113 13:35:44 -499.452572 166.6515 BFGS: 114 13:35:44 -501.491662 161.6903 BFGS: 115 13:35:45 -503.568965 158.5043 BFGS: 116 13:35:45 -505.429068 156.1098 BFGS: 117 13:35:46 -507.319819 152.7394 BFGS: 118 13:35:46 -508.956234 150.0328 BFGS: 119 13:35:46 -510.616859 146.4073 BFGS: 120 13:35:47 -512.056270 143.3524 BFGS: 121 13:35:47 -513.476094 139.5997 BFGS: 122 13:35:48 -514.746931 136.1786 BFGS: 123 13:35:48 -515.970828 132.3073 BFGS: 124 13:35:48 -517.111364 128.4716 BFGS: 125 13:35:48 -518.216803 124.2511 BFGS: 126 13:35:48 -519.285211 119.9265 BFGS: 127 13:35:48 -520.208096 116.2804 BFGS: 128 13:35:48 -521.144651 113.5446 BFGS: 129 13:35:48 -522.240014 111.7600 BFGS: 130 13:35:49 -523.598699 110.9126 BFGS: 131 13:35:49 -525.163544 110.9019 BFGS: 132 13:35:49 -526.560133 111.3416 BFGS: 133 13:35:49 -527.900017 111.9537 BFGS: 134 13:35:50 -529.220052 112.6082 BFGS: 135 13:35:50 -530.533791 113.2109 BFGS: 136 13:35:50 -531.846459 113.7121 BFGS: 137 13:35:50 -533.158807 114.0912 BFGS: 138 13:35:50 -534.469078 114.3217 BFGS: 139 13:35:51 -535.778153 114.3740 BFGS: 140 13:35:51 -537.085091 114.2240 BFGS: 141 13:35:51 -538.384097 113.8206 BFGS: 142 13:35:51 -539.675326 113.1225 BFGS: 143 13:35:51 -540.952456 112.0566 BFGS: 144 13:35:51 -542.209236 110.5703 BFGS: 145 13:35:51 -543.436863 108.5866 BFGS: 146 13:35:51 -544.628398 106.0266 BFGS: 147 13:35:51 -545.766885 102.7811 BFGS: 148 13:35:51 -546.845415 98.7369 BFGS: 149 13:35:51 -547.849569 93.7944 BFGS: 150 13:35:51 -548.769833 87.8943 BFGS: 151 13:35:51 -549.634607 81.0798 BFGS: 152 13:35:51 -550.407106 79.0198 BFGS: 153 13:35:51 -551.650874 82.1147 BFGS: 154 13:35:51 -552.780239 86.8348 BFGS: 155 13:35:51 -553.898052 91.5607 BFGS: 156 13:35:51 -555.143003 95.3945 BFGS: 157 13:35:51 -556.437101 97.8606 BFGS: 158 13:35:52 -557.747200 99.4430 BFGS: 159 13:35:52 -559.054537 100.5756 BFGS: 160 13:35:52 -560.357366 101.4633 BFGS: 161 13:35:52 -561.652811 102.1813 BFGS: 162 13:35:53 -562.951118 102.7387 BFGS: 163 13:35:54 -564.244644 103.1873 BFGS: 164 13:35:55 -565.526927 103.5120 BFGS: 165 13:35:55 -566.801720 103.6995 BFGS: 166 13:35:55 -568.058331 103.7786 BFGS: 167 13:35:56 -569.295762 103.7461 BFGS: 168 13:35:56 -570.512711 103.5998 BFGS: 169 13:35:57 -571.710916 103.3355 BFGS: 170 13:35:57 -572.890188 102.9511 BFGS: 171 13:35:57 -574.055180 102.4323 BFGS: 172 13:35:57 -575.211154 101.7871 BFGS: 173 13:35:58 -576.354089 101.0284 BFGS: 174 13:35:58 -577.519156 100.1068 BFGS: 175 13:35:58 -578.683319 99.0220 BFGS: 176 13:35:59 -579.889805 97.7683 BFGS: 177 13:35:59 -581.129190 96.3272 BFGS: 178 13:36:00 -582.436058 94.7299 BFGS: 179 13:36:00 -583.805690 92.9262 BFGS: 180 13:36:00 -585.286144 92.4500 BFGS: 181 13:36:00 -586.857920 93.0560 BFGS: 182 13:36:01 -588.574652 93.4318 BFGS: 183 13:36:01 -590.411774 93.5883 BFGS: 184 13:36:01 -592.434008 93.4794 BFGS: 185 13:36:01 -594.591421 93.1244 BFGS: 186 13:36:01 -596.944441 92.4904 BFGS: 187 13:36:02 -599.421412 91.6233 BFGS: 188 13:36:02 -602.110338 90.4755 BFGS: 189 13:36:02 -604.893761 89.1011 BFGS: 190 13:36:02 -607.929288 87.4255 BFGS: 191 13:36:03 -610.902722 85.6962 BFGS: 192 13:36:03 -614.109740 83.6422 BFGS: 193 13:36:03 -617.238615 81.6277 BFGS: 194 13:36:04 -620.423323 81.1221 BFGS: 195 13:36:04 -623.684977 80.5014 BFGS: 196 13:36:04 -626.858003 79.6825 BFGS: 197 13:36:04 -630.058497 78.7574 BFGS: 198 13:36:05 -633.194461 77.6624 BFGS: 199 13:36:05 -636.310593 76.5285 BFGS: 200 13:36:05 -639.371784 75.3166 BFGS: 201 13:36:05 -642.396987 74.0680 BFGS: 202 13:36:05 -645.359522 72.7961 BFGS: 203 13:36:05 -648.235548 71.5585 BFGS: 204 13:36:06 -650.981667 70.3856 BFGS: 205 13:36:06 -653.557943 69.3431 BFGS: 206 13:36:06 -655.994576 68.4278 BFGS: 207 13:36:06 -658.264508 67.7018 BFGS: 208 13:36:06 -660.404353 67.1335 BFGS: 209 13:36:07 -662.429492 66.7293 BFGS: 210 13:36:07 -664.359209 66.4962 BFGS: 211 13:36:07 -666.237815 66.4102 BFGS: 212 13:36:07 -668.116516 66.3259 BFGS: 213 13:36:07 -670.012614 66.1881 BFGS: 214 13:36:08 -671.942767 66.0076 BFGS: 215 13:36:08 -673.914726 65.7755 BFGS: 216 13:36:08 -675.948201 65.4770 BFGS: 217 13:36:08 -678.049028 65.1248 BFGS: 218 13:36:08 -680.231016 64.7034 BFGS: 219 13:36:08 -682.487006 64.2573 BFGS: 220 13:36:09 -684.828412 63.7754 BFGS: 221 13:36:09 -687.251931 63.2793 BFGS: 222 13:36:09 -689.770848 62.7480 BFGS: 223 13:36:09 -692.375679 62.2198 BFGS: 224 13:36:09 -695.079514 61.6681 BFGS: 225 13:36:10 -697.862105 61.1466 BFGS: 226 13:36:10 -700.756358 60.5855 BFGS: 227 13:36:10 -703.712168 60.0813 BFGS: 228 13:36:10 -706.795028 59.5151 BFGS: 229 13:36:11 -709.886132 59.0989 BFGS: 230 13:36:11 -713.189098 58.4426 BFGS: 231 13:36:11 -716.170694 58.4323 BFGS: 232 13:36:11 -719.313937 58.1413 BFGS: 233 13:36:12 -722.085231 57.6806 BFGS: 234 13:36:12 -726.253525 56.6937 BFGS: 235 13:36:12 -730.008796 55.8225 BFGS: 236 13:36:12 -733.688320 55.0481 BFGS: 237 13:36:12 -737.332057 54.2560 BFGS: 238 13:36:13 -740.944914 53.4341 BFGS: 239 13:36:13 -744.514665 52.5373 BFGS: 240 13:36:13 -748.031490 51.5216 BFGS: 241 13:36:13 -751.408649 50.3508 BFGS: 242 13:36:13 -754.519863 49.0319 BFGS: 243 13:36:14 -757.336200 47.5289 BFGS: 244 13:36:14 -759.848108 45.8409 BFGS: 245 13:36:14 -762.029457 43.9719 BFGS: 246 13:36:14 -763.898935 41.8959 BFGS: 247 13:36:14 -765.471120 39.6273 BFGS: 248 13:36:15 -766.773366 37.1777 BFGS: 249 13:36:15 -767.831891 34.5691 BFGS: 250 13:36:15 -768.678647 31.8141 BFGS: 251 13:36:15 -769.341243 28.9249 BFGS: 252 13:36:15 -769.850804 25.8943 BFGS: 253 13:36:15 -770.234715 22.6842 BFGS: 254 13:36:15 -770.534786 19.1568 BFGS: 255 13:36:16 -770.751072 18.4744 BFGS: 256 13:36:16 -771.122538 21.1500 BFGS: 257 13:36:16 -771.483997 22.6566 BFGS: 258 13:36:16 -771.741179 22.8734 BFGS: 259 13:36:16 -771.897023 21.4082 BFGS: 260 13:36:17 -772.003028 19.8152 BFGS: 261 13:36:17 -772.067367 18.2438 BFGS: 262 13:36:17 -772.132025 17.4701 BFGS: 263 13:36:17 -772.209511 16.6613 BFGS: 264 13:36:17 -772.304871 16.9801 BFGS: 265 13:36:18 -772.423354 17.2583 BFGS: 266 13:36:18 -772.587938 18.2697 BFGS: 267 13:36:18 -772.874373 18.7883 BFGS: 268 13:36:18 -773.232330 19.1265 BFGS: 269 13:36:18 -773.684013 18.9354 BFGS: 270 13:36:19 -774.212860 18.4824 BFGS: 271 13:36:19 -774.798032 17.7695 BFGS: 272 13:36:19 -775.423433 16.8168 BFGS: 273 13:36:19 -776.062605 15.6803 BFGS: 274 13:36:19 -776.702447 14.3165 BFGS: 275 13:36:19 -777.320480 12.7829 BFGS: 276 13:36:20 -777.894579 11.1343 BFGS: 277 13:36:20 -778.410845 9.4330 BFGS: 278 13:36:20 -778.850126 7.8282 BFGS: 279 13:36:20 -779.165799 6.6367 BFGS: 280 13:36:21 -779.380640 5.8296 BFGS: 281 13:36:21 -779.534692 5.0220 BFGS: 282 13:36:21 -779.646158 4.6133 BFGS: 283 13:36:21 -779.713151 3.4008 BFGS: 284 13:36:21 -779.751549 1.5916 BFGS: 285 13:36:22 -779.761120 1.2352 BFGS: 286 13:36:22 -779.763310 1.0797 BFGS: 287 13:36:22 -779.764151 0.8428 BFGS: 288 13:36:22 -779.764525 0.6299 BFGS: 289 13:36:22 -779.764733 0.4146 BFGS: 290 13:36:23 -779.764855 0.1896 BFGS: 291 13:36:23 -779.764896 0.0456 BFGS: 292 13:36:23 -779.764903 0.0113 BFGS: 293 13:36:23 -779.764903 0.0046 BFGS: 294 13:36:23 -779.764903 0.0017 BFGS: 295 13:36:24 -779.764903 0.0004 BFGS: 296 13:36:24 -779.764903 0.0001 BFGS: 297 13:36:24 -779.764903 0.0000 BFGS: 298 13:36:24 -779.764903 0.0000 BFGS: 299 13:36:24 -779.764903 0.0000 BFGS: 300 13:36:25 -779.764903 0.0000 BFGS: 301 13:36:25 -779.764903 0.0000 BFGS: 302 13:36:25 -779.764903 0.0000 BFGS: 303 13:36:25 -779.764903 0.0000 Minimization converged after 303 steps. Maximum force component: 1.5729998563448317e-08 eV/Angstrom Maximum stress component: 1.4883597880125728e-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([7.03405301463647, 3.517699011789432, 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] [ 5.22093270e-09 0.00000000e+00 0.00000000e+00] [-5.22093270e-09 0.00000000e+00 0.00000000e+00] [ 1.73905436e-09 0.00000000e+00 0.00000000e+00] [-1.73905436e-09 0.00000000e+00 0.00000000e+00] [ 1.98390639e-09 4.95099541e-09 1.24881536e-09] [-1.98390639e-09 -4.95099541e-09 1.24881536e-09] [-1.98390639e-09 4.95099541e-09 -1.24881536e-09] [ 1.98390639e-09 -4.95099541e-09 -1.24881536e-09] [-4.43092615e-09 -6.07694102e-09 -1.57299986e-08] [ 4.43092615e-09 6.07694102e-09 -1.57299986e-08] [ 4.43092615e-09 -6.07694102e-09 1.57299986e-08] [-4.43092615e-09 6.07694102e-09 1.57299986e-08]] stress = [-7.14917167e-10 -1.48835979e-09 9.80335080e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -51.98432688263569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0