element(s): ['C', 'N'] AFLOW prototype label: A3B4_hR7_160_b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7808966', '2.1576985', '0.66253263', '0.48714429', '0.016681115', '0.16742874', '0.65664018'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.15682106 0.84317894 0.33032323] [0. 0. 0.66253263] [0.83692952 0.16307048 0.33049922]] spacegroup = 160 cell = [[4.7809, 0, 0], [-2.39045, 4.140380852953, 0], [0, 0, 10.3157]] ========================================= Step Time Energy fmax BFGS: 0 16:04:59 -174.635621 120.251335 BFGS: 1 16:05:00 -239.255325 56.469448 BFGS: 2 16:05:02 -254.986693 49.277059 BFGS: 3 16:05:03 -268.184282 40.013468 BFGS: 4 16:05:04 -275.396624 35.013133 BFGS: 5 16:05:05 -280.996266 31.353028 BFGS: 6 16:05:06 -285.969718 28.325290 BFGS: 7 16:05:07 -290.694567 25.686441 BFGS: 8 16:05:08 -295.451420 23.189405 BFGS: 9 16:05:09 -300.228881 20.971115 BFGS: 10 16:05:10 -305.044243 19.118625 BFGS: 11 16:05:12 -309.928994 18.268989 BFGS: 12 16:05:13 -314.924309 20.602072 BFGS: 13 16:05:14 -320.074155 22.764169 BFGS: 14 16:05:15 -325.415291 24.731672 BFGS: 15 16:05:16 -330.966941 26.515898 BFGS: 16 16:05:17 -336.685981 28.030325 BFGS: 17 16:05:18 -342.451365 29.199160 BFGS: 18 16:05:19 -347.982854 29.894392 BFGS: 19 16:05:20 -352.777818 29.937541 BFGS: 20 16:05:21 -356.444580 29.364044 BFGS: 21 16:05:22 -359.119273 28.458592 BFGS: 22 16:05:24 -361.321721 27.510711 BFGS: 23 16:05:25 -363.397545 26.591702 BFGS: 24 16:05:26 -365.442204 25.664077 BFGS: 25 16:05:28 -367.438805 24.675094 BFGS: 26 16:05:29 -369.313170 23.578513 BFGS: 27 16:05:30 -370.939009 22.282044 BFGS: 28 16:05:32 -372.106275 20.805728 BFGS: 29 16:05:33 -372.603781 19.780113 BFGS: 30 16:05:34 -372.852751 19.272816 BFGS: 31 16:05:36 -373.048927 19.034866 BFGS: 32 16:05:37 -373.236381 18.906464 BFGS: 33 16:05:39 -373.424140 18.846649 BFGS: 34 16:05:40 -373.613370 18.785648 BFGS: 35 16:05:41 -373.804920 18.737766 BFGS: 36 16:05:42 -373.998555 18.696909 BFGS: 37 16:05:44 -374.193530 18.659537 BFGS: 38 16:05:45 -374.412386 18.654699 BFGS: 39 16:05:46 -374.666866 18.705676 BFGS: 40 16:05:48 -374.947965 18.804445 BFGS: 41 16:05:49 -375.237827 18.927170 BFGS: 42 16:05:50 -375.525067 19.023068 BFGS: 43 16:05:51 -375.805823 19.061474 BFGS: 44 16:05:53 -376.094955 19.100777 BFGS: 45 16:05:54 -376.387818 19.137799 BFGS: 46 16:05:55 -376.689449 19.153199 BFGS: 47 16:05:56 -376.998765 19.163315 BFGS: 48 16:05:57 -377.316892 19.169434 BFGS: 49 16:05:59 -377.644569 19.171180 BFGS: 50 16:06:00 -377.983117 19.170302 BFGS: 51 16:06:01 -378.333035 19.164699 BFGS: 52 16:06:03 -378.696628 19.159475 BFGS: 53 16:06:04 -379.072713 19.144116 BFGS: 54 16:06:05 -379.468809 19.144942 BFGS: 55 16:06:07 -379.870496 19.092557 BFGS: 56 16:06:08 -380.329592 19.205788 BFGS: 57 16:06:10 -380.819945 19.576376 BFGS: 58 16:06:11 -381.291073 19.427028 BFGS: 59 16:06:13 -381.715733 19.058952 BFGS: 60 16:06:14 -382.276046 19.182229 BFGS: 61 16:06:16 -382.800318 18.797942 BFGS: 62 16:06:17 -383.367561 18.583642 BFGS: 63 16:06:18 -384.068184 18.610255 BFGS: 64 16:06:20 -384.823991 18.634235 BFGS: 65 16:06:21 -385.648373 18.675258 BFGS: 66 16:06:23 -386.554552 18.707811 BFGS: 67 16:06:24 -387.548900 18.731321 BFGS: 68 16:06:26 -388.657617 18.776231 BFGS: 69 16:06:27 -389.887422 18.822457 BFGS: 70 16:06:28 -391.269119 18.890503 BFGS: 71 16:06:30 -392.825202 18.975548 BFGS: 72 16:06:31 -394.594930 19.092143 BFGS: 73 16:06:33 -396.618024 19.254526 BFGS: 74 16:06:34 -398.770275 19.434468 BFGS: 75 16:06:36 -401.042565 19.670636 BFGS: 76 16:06:37 -403.442407 19.913278 BFGS: 77 16:06:39 -405.981736 20.197871 BFGS: 78 16:06:41 -408.667073 20.512123 BFGS: 79 16:06:42 -411.513407 20.874027 BFGS: 80 16:06:44 -414.525909 21.282979 BFGS: 81 16:06:45 -417.726638 21.726411 BFGS: 82 16:06:47 -421.098181 22.169013 BFGS: 83 16:06:48 -424.678412 22.702504 BFGS: 84 16:06:50 -428.412413 23.157149 BFGS: 85 16:06:51 -432.382041 23.763342 BFGS: 86 16:06:53 -436.389503 24.107110 BFGS: 87 16:06:55 -440.811629 24.622346 BFGS: 88 16:06:57 -445.525436 25.495792 BFGS: 89 16:06:58 -450.027838 25.924809 BFGS: 90 16:07:00 -454.394438 26.077480 BFGS: 91 16:07:02 -458.541126 25.921318 BFGS: 92 16:07:04 -462.346232 25.384516 BFGS: 93 16:07:06 -464.873924 24.705268 BFGS: 94 16:07:07 -466.508339 24.125027 BFGS: 95 16:07:09 -467.716077 23.659493 BFGS: 96 16:07:11 -468.727637 23.299557 BFGS: 97 16:07:12 -469.644498 23.014493 BFGS: 98 16:07:14 -470.513110 22.781014 BFGS: 99 16:07:16 -471.356395 22.582842 BFGS: 100 16:07:18 -472.186550 22.408390 BFGS: 101 16:07:19 -473.010434 22.248914 BFGS: 102 16:07:21 -473.831957 22.097209 BFGS: 103 16:07:23 -474.653115 21.946601 BFGS: 104 16:07:24 -475.474170 21.790145 BFGS: 105 16:07:26 -476.296260 21.626038 BFGS: 106 16:07:28 -477.119932 21.452341 BFGS: 107 16:07:29 -477.945406 21.266662 BFGS: 108 16:07:31 -478.772941 21.652285 BFGS: 109 16:07:32 -479.603903 22.844467 BFGS: 110 16:07:34 -480.445301 24.099214 BFGS: 111 16:07:36 -481.318919 25.332486 BFGS: 112 16:07:38 -482.220143 26.571010 BFGS: 113 16:07:40 -483.148778 27.839193 BFGS: 114 16:07:42 -484.114470 29.136539 BFGS: 115 16:07:43 -485.050534 30.260557 BFGS: 116 16:07:45 -485.986201 31.297032 BFGS: 117 16:07:47 -486.926853 32.240462 BFGS: 118 16:07:48 -487.868538 33.093099 BFGS: 119 16:07:50 -488.790482 33.916794 BFGS: 120 16:07:52 -489.703590 34.872745 BFGS: 121 16:07:54 -490.612396 35.890370 BFGS: 122 16:07:56 -491.516779 36.971158 BFGS: 123 16:07:58 -492.411919 38.133590 BFGS: 124 16:07:59 -493.291980 39.400595 BFGS: 125 16:08:01 -494.149743 40.800021 BFGS: 126 16:08:03 -494.976603 42.362997 BFGS: 127 16:08:05 -495.764414 44.113796 BFGS: 128 16:08:07 -496.515668 46.037204 BFGS: 129 16:08:08 -497.229881 48.074505 BFGS: 130 16:08:11 -497.953369 50.018391 BFGS: 131 16:08:12 -498.650896 52.001928 BFGS: 132 16:08:15 -499.331132 53.986461 BFGS: 133 16:08:17 -499.986094 56.007729 BFGS: 134 16:08:19 -500.619965 58.064113 BFGS: 135 16:08:21 -501.236102 60.158652 BFGS: 136 16:08:22 -501.840819 62.282754 BFGS: 137 16:08:24 -502.441799 64.438455 BFGS: 138 16:08:26 -503.049696 66.563423 BFGS: 139 16:08:28 -503.687922 68.598948 BFGS: 140 16:08:31 -504.397888 70.406200 BFGS: 141 16:08:33 -505.466719 71.057782 BFGS: 142 16:08:34 -506.552484 71.689866 BFGS: 143 16:08:36 -507.805995 71.809436 BFGS: 144 16:08:38 -508.951308 72.307512 BFGS: 145 16:08:40 -510.210516 72.464615 BFGS: 146 16:08:42 -511.506604 72.537082 BFGS: 147 16:08:45 -512.873241 72.418873 BFGS: 148 16:08:47 -514.310398 72.104615 BFGS: 149 16:08:49 -515.867119 71.464857 BFGS: 150 16:08:51 -517.446683 70.811300 BFGS: 151 16:08:53 -519.136043 69.873134 BFGS: 152 16:08:55 -520.901702 68.756225 BFGS: 153 16:08:57 -522.717698 67.572643 BFGS: 154 16:08:59 -524.622605 66.183236 BFGS: 155 16:09:01 -526.609321 64.633875 BFGS: 156 16:09:03 -528.687298 62.905795 BFGS: 157 16:09:05 -530.861081 60.999924 BFGS: 158 16:09:07 -533.133625 58.924023 BFGS: 159 16:09:09 -535.506753 56.690758 BFGS: 160 16:09:11 -537.981327 54.311669 BFGS: 161 16:09:13 -540.557915 51.816705 BFGS: 162 16:09:15 -543.235278 49.224151 BFGS: 163 16:09:17 -546.012543 48.008496 BFGS: 164 16:09:19 -548.893974 49.386485 BFGS: 165 16:09:21 -551.868118 50.738884 BFGS: 166 16:09:23 -554.938858 52.071299 BFGS: 167 16:09:26 -558.105339 53.355354 BFGS: 168 16:09:28 -561.374763 54.635801 BFGS: 169 16:09:29 -564.746546 55.905926 BFGS: 170 16:09:31 -568.222003 57.160999 BFGS: 171 16:09:34 -571.803554 58.396625 BFGS: 172 16:09:35 -575.496466 59.641792 BFGS: 173 16:09:37 -579.299631 60.821059 BFGS: 174 16:09:39 -583.220133 61.963325 BFGS: 175 16:09:41 -587.264173 63.177518 BFGS: 176 16:09:43 -591.405427 64.202636 BFGS: 177 16:09:46 -595.676173 65.154634 BFGS: 178 16:09:48 -600.067955 66.007164 BFGS: 179 16:09:50 -604.573492 66.784826 BFGS: 180 16:09:53 -609.171154 67.333524 BFGS: 181 16:09:55 -613.850364 67.654490 BFGS: 182 16:09:58 -618.521822 67.705248 BFGS: 183 16:10:00 -622.955930 67.401031 BFGS: 184 16:10:02 -626.962705 66.845713 BFGS: 185 16:10:04 -630.485647 66.175879 BFGS: 186 16:10:07 -633.578184 65.516313 BFGS: 187 16:10:09 -636.339960 64.938825 BFGS: 188 16:10:11 -638.866509 64.467888 BFGS: 189 16:10:13 -641.233222 64.174207 BFGS: 190 16:10:15 -643.488488 63.903747 BFGS: 191 16:10:18 -645.667959 63.743327 BFGS: 192 16:10:20 -647.794716 63.618680 BFGS: 193 16:10:22 -649.882874 63.550388 BFGS: 194 16:10:24 -651.942423 63.530568 BFGS: 195 16:10:26 -653.980235 63.552798 BFGS: 196 16:10:28 -656.001064 63.611941 BFGS: 197 16:10:31 -658.009075 63.733582 BFGS: 198 16:10:33 -660.005010 63.858376 BFGS: 199 16:10:35 -661.992102 64.008063 BFGS: 200 16:10:37 -663.971192 64.219492 BFGS: 201 16:10:39 -665.942325 64.416767 BFGS: 202 16:10:41 -667.906680 64.635070 BFGS: 203 16:10:43 -669.864521 64.873700 BFGS: 204 16:10:45 -671.816111 65.131883 BFGS: 205 16:10:47 -673.761806 65.434992 BFGS: 206 16:10:49 -675.702781 65.727638 BFGS: 207 16:10:51 -677.637380 66.039365 BFGS: 208 16:10:54 -679.565981 66.369016 BFGS: 209 16:10:56 -681.488645 66.716082 BFGS: 210 16:10:58 -683.405068 67.080636 BFGS: 211 16:11:00 -685.336577 67.422380 BFGS: 212 16:11:03 -687.257970 67.792157 BFGS: 213 16:11:05 -689.196094 68.139501 BFGS: 214 16:11:07 -691.126906 68.512872 BFGS: 215 16:11:10 -693.076368 68.864018 BFGS: 216 16:11:12 -695.023560 69.292049 BFGS: 217 16:11:14 -697.006257 69.688696 BFGS: 218 16:11:17 -698.997201 70.027193 BFGS: 219 16:11:19 -700.972858 70.419420 BFGS: 220 16:11:21 -702.987694 70.853172 BFGS: 221 16:11:23 -705.037997 71.188765 BFGS: 222 16:11:26 -707.056059 71.596826 BFGS: 223 16:11:28 -709.124931 72.004988 BFGS: 224 16:11:30 -711.214732 72.341087 BFGS: 225 16:11:32 -713.291836 72.747397 BFGS: 226 16:11:35 -715.413744 73.091656 BFGS: 227 16:11:37 -717.531751 73.493609 BFGS: 228 16:11:40 -719.688607 73.848907 BFGS: 229 16:11:42 -721.853322 74.319349 BFGS: 230 16:11:45 -724.072354 74.632746 BFGS: 231 16:11:47 -726.281965 75.107990 BFGS: 232 16:11:50 -728.548894 75.419368 BFGS: 233 16:11:52 -730.821390 75.790289 BFGS: 234 16:11:54 -733.112370 76.186859 BFGS: 235 16:11:56 -735.433771 76.662268 BFGS: 236 16:11:59 -737.793615 77.013790 BFGS: 237 16:12:02 -740.170232 77.416309 BFGS: 238 16:12:05 -742.575702 77.823715 BFGS: 239 16:12:07 -745.008609 78.248132 BFGS: 240 16:12:10 -747.472564 78.736540 BFGS: 241 16:12:12 -749.977219 79.187538 BFGS: 242 16:12:14 -752.513159 79.605629 BFGS: 243 16:12:17 -755.079838 80.138870 BFGS: 244 16:12:19 -757.686768 80.575061 BFGS: 245 16:12:22 -760.327772 81.107950 BFGS: 246 16:12:24 -763.007760 81.592281 BFGS: 247 16:12:26 -765.725688 82.117049 BFGS: 248 16:12:29 -768.484248 82.656109 BFGS: 249 16:12:31 -771.287121 83.253360 BFGS: 250 16:12:34 -774.133157 83.800325 BFGS: 251 16:12:36 -777.025986 84.484406 BFGS: 252 16:12:38 -779.967936 85.078247 BFGS: 253 16:12:40 -782.964445 85.859775 BFGS: 254 16:12:42 -786.008520 86.444964 BFGS: 255 16:12:44 -789.109754 87.118935 BFGS: 256 16:12:47 -792.267359 87.836933 BFGS: 257 16:12:49 -795.481157 88.577697 BFGS: 258 16:12:52 -798.753671 89.346820 BFGS: 259 16:12:54 -802.088368 90.201562 BFGS: 260 16:12:57 -805.481572 90.998444 BFGS: 261 16:12:59 -808.945343 91.861198 BFGS: 262 16:13:01 -812.477713 92.832323 BFGS: 263 16:13:04 -816.076314 93.789762 BFGS: 264 16:13:06 -819.750815 94.730912 BFGS: 265 16:13:08 -823.504331 95.728265 BFGS: 266 16:13:11 -827.333747 96.751518 BFGS: 267 16:13:13 -831.242928 97.814746 BFGS: 268 16:13:15 -835.234399 98.915902 BFGS: 269 16:13:17 -839.310215 100.053495 BFGS: 270 16:13:20 -843.474816 101.281947 BFGS: 271 16:13:22 -847.723931 102.472719 BFGS: 272 16:13:24 -852.075936 103.922827 BFGS: 273 16:13:27 -856.508638 105.171226 BFGS: 274 16:13:29 -861.059942 106.503847 BFGS: 275 16:13:31 -865.710756 107.870755 BFGS: 276 16:13:34 -870.464305 109.273357 BFGS: 277 16:13:37 -875.323113 110.781535 BFGS: 278 16:13:39 -880.288598 112.321528 BFGS: 279 16:13:42 -885.361338 113.795871 BFGS: 280 16:13:44 -890.556338 115.346960 BFGS: 281 16:13:46 -895.860281 116.886999 BFGS: 282 16:13:49 -901.284851 118.551024 BFGS: 283 16:13:52 -906.814046 120.103510 BFGS: 284 16:13:54 -912.472334 121.758325 BFGS: 285 16:13:57 -918.239531 123.321885 BFGS: 286 16:13:59 -924.127984 124.881870 BFGS: 287 16:14:02 -930.126548 126.415082 BFGS: 288 16:14:04 -936.240248 128.144806 BFGS: 289 16:14:07 -942.447396 129.547087 BFGS: 290 16:14:10 -948.776233 130.915862 BFGS: 291 16:14:13 -955.184186 132.154865 BFGS: 292 16:14:15 -961.684707 133.344164 BFGS: 293 16:14:17 -968.248839 134.329679 BFGS: 294 16:14:20 -974.874583 135.133387 BFGS: 295 16:14:23 -981.533905 135.715111 BFGS: 296 16:14:25 -988.215837 135.926957 BFGS: 297 16:14:28 -994.898700 135.807810 BFGS: 298 16:14:31 -1001.532949 135.318717 BFGS: 299 16:14:34 -1008.199602 134.454746 BFGS: 300 16:14:36 -1014.576832 132.930461 BFGS: 301 16:14:39 -1021.469822 131.631253 BFGS: 302 16:14:42 -1027.363091 128.657061 BFGS: 303 16:14:45 -1033.827009 125.769288 BFGS: 304 16:14:47 -1039.682241 121.847478 BFGS: 305 16:14:50 -1045.463405 117.025516 BFGS: 306 16:14:53 -1050.905409 111.235934 BFGS: 307 16:14:56 -1056.044543 104.427209 BFGS: 308 16:14:59 -1060.784670 96.482795 BFGS: 309 16:15:02 -1065.102718 87.387033 BFGS: 310 16:15:04 -1068.922568 76.960297 BFGS: 311 16:15:07 -1072.195823 64.875004 BFGS: 312 16:15:10 -1074.865553 62.468655 BFGS: 313 16:15:13 -1076.852443 63.504014 BFGS: 314 16:15:16 -1078.140777 64.853750 BFGS: 315 16:15:19 -1078.778958 65.818646 BFGS: 316 16:15:22 -1079.276855 67.462174 BFGS: 317 16:15:26 -1080.766445 69.912402 BFGS: 318 16:15:29 -1082.334956 73.598201 BFGS: 319 16:15:31 -1083.907580 76.217565 BFGS: 320 16:15:35 -1085.596981 79.405491 BFGS: 321 16:15:38 -1087.639811 81.169234 BFGS: 322 16:15:41 -1089.475588 81.451325 BFGS: 323 16:15:44 -1091.302100 79.324949 BFGS: 324 16:15:47 -1092.683406 77.005069 BFGS: 325 16:15:50 -1093.760126 73.695870 BFGS: 326 16:15:53 -1094.738067 70.282445 BFGS: 327 16:15:56 -1096.150344 64.745476 BFGS: 328 16:15:59 -1098.356082 58.039238 BFGS: 329 16:16:03 -1102.331410 61.180275 BFGS: 330 16:16:06 -1109.496252 66.286817 BFGS: 331 16:16:09 -1120.547969 61.370650 BFGS: 332 16:16:12 -1127.976695 50.527367 BFGS: 333 16:16:16 -1131.562933 51.479162 BFGS: 334 16:16:18 -1134.038219 52.808853 BFGS: 335 16:16:22 -1135.391455 53.472912 BFGS: 336 16:16:25 -1135.894340 54.434594 BFGS: 337 16:16:28 -1136.212302 54.815058 BFGS: 338 16:16:31 -1136.438060 56.007130 BFGS: 339 16:16:34 -1136.556053 56.081801 BFGS: 340 16:16:37 -1136.629048 56.356237 BFGS: 341 16:16:40 -1136.654003 56.437137 BFGS: 342 16:16:43 -1136.685230 56.556987 BFGS: 343 16:16:47 -1136.705504 56.629758 BFGS: 344 16:16:50 -1136.792356 56.794490 BFGS: 345 16:16:53 -1136.995025 57.025246 BFGS: 346 16:16:56 -1137.540886 57.364756 BFGS: 347 16:16:59 -1138.913063 57.787412 BFGS: 348 16:17:02 -1141.011539 58.020696 BFGS: 349 16:17:06 -1143.484448 58.014568 BFGS: 350 16:17:09 -1146.279832 57.846970 BFGS: 351 16:17:12 -1149.333583 61.035655 BFGS: 352 16:17:14 -1152.596256 63.673649 BFGS: 353 16:17:17 -1156.030522 65.788221 BFGS: 354 16:17:20 -1159.610856 67.504218 BFGS: 355 16:17:24 -1163.299810 68.853477 BFGS: 356 16:17:27 -1167.104177 69.949344 BFGS: 357 16:17:31 -1170.995763 70.774970 BFGS: 358 16:17:33 -1174.951974 71.367733 BFGS: 359 16:17:36 -1178.980527 71.711373 BFGS: 360 16:17:39 -1183.067307 71.939960 BFGS: 361 16:17:43 -1187.165466 71.659843 BFGS: 362 16:17:46 -1191.314444 71.674149 BFGS: 363 16:17:48 -1195.372673 70.814849 BFGS: 364 16:17:51 -1199.457720 70.201401 BFGS: 365 16:17:54 -1203.517885 69.053788 BFGS: 366 16:17:57 -1207.590136 67.440567 BFGS: 367 16:18:00 -1211.621779 65.390582 BFGS: 368 16:18:03 -1215.616877 62.552079 BFGS: 369 16:18:07 -1219.490875 58.489468 BFGS: 370 16:18:10 -1223.193011 53.020083 BFGS: 371 16:18:13 -1226.544735 44.886620 BFGS: 372 16:18:16 -1229.238627 31.635486 BFGS: 373 16:18:19 -1230.181114 31.731567 BFGS: 374 16:18:23 -1230.505486 31.727805 BFGS: 375 16:18:26 -1230.942522 29.999288 BFGS: 376 16:18:29 -1231.089143 28.090143 BFGS: 377 16:18:32 -1231.138055 27.301945 BFGS: 378 16:18:35 -1231.172116 26.588565 BFGS: 379 16:18:38 -1231.187323 26.114877 BFGS: 380 16:18:41 -1231.256174 25.921710 BFGS: 381 16:18:44 -1231.431646 26.412349 BFGS: 382 16:18:47 -1231.963206 26.593402 BFGS: 383 16:18:50 -1233.344818 27.317690 BFGS: 384 16:18:53 -1236.865981 30.390024 BFGS: 385 16:18:56 -1242.144405 34.298136 BFGS: 386 16:19:00 -1247.749561 35.782839 BFGS: 387 16:19:03 -1253.604814 35.566803 BFGS: 388 16:19:06 -1259.792549 33.949491 BFGS: 389 16:19:09 -1265.265432 31.576221 BFGS: 390 16:19:12 -1269.642824 29.043985 BFGS: 391 16:19:15 -1273.375853 26.340765 BFGS: 392 16:19:18 -1276.665229 23.544216 BFGS: 393 16:19:22 -1279.513003 20.511998 BFGS: 394 16:19:25 -1282.001531 17.305219 BFGS: 395 16:19:28 -1284.014235 13.829060 BFGS: 396 16:19:31 -1285.636210 10.080341 BFGS: 397 16:19:35 -1286.691782 6.148141 BFGS: 398 16:19:38 -1287.278924 1.766251 BFGS: 399 16:19:41 -1287.306601 2.232290 BFGS: 400 16:19:45 -1287.326954 0.534784 BFGS: 401 16:19:48 -1287.328520 0.052688 BFGS: 402 16:19:51 -1287.328582 0.011959 BFGS: 403 16:19:54 -1287.328586 0.004898 BFGS: 404 16:19:57 -1287.328586 0.001341 BFGS: 405 16:20:00 -1287.328586 0.000381 BFGS: 406 16:20:03 -1287.328586 0.000002 BFGS: 407 16:20:06 -1287.328586 0.000000 BFGS: 408 16:20:10 -1287.328586 0.000000 BFGS: 409 16:20:13 -1287.328586 0.000000 BFGS: 410 16:20:16 -1287.328586 0.000000 Minimization converged after 410 steps. Maximum force component: 6.880802341777267e-09 eV/Angstrom Maximum stress component: 7.933372345174768e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.09398600e-01 7.90601400e-01 3.85932934e-01] [2.09398600e-01 4.18797200e-01 3.85932934e-01] [5.81202800e-01 7.90601400e-01 3.85932934e-01] [8.76065266e-01 1.23934734e-01 7.19266268e-01] [8.76065266e-01 7.52130533e-01 7.19266268e-01] [2.47869467e-01 1.23934734e-01 7.19266268e-01] [5.42731933e-01 4.57268067e-01 5.25996009e-02] [5.42731933e-01 8.54638663e-02 5.25996009e-02] [9.14536134e-01 4.57268067e-01 5.25996009e-02] [7.17270764e-17 1.43454153e-16 3.70971353e-01] [6.66666667e-01 3.33333333e-01 7.04304686e-01] [3.33333333e-01 6.66666667e-01 3.76380192e-02] [7.86981831e-01 2.13018169e-01 3.72105769e-01] [7.86981831e-01 5.73963662e-01 3.72105769e-01] [4.26036338e-01 2.13018169e-01 3.72105769e-01] [4.53648498e-01 5.46351502e-01 7.05439102e-01] [4.53648498e-01 9.07296996e-01 7.05439102e-01] [9.27030044e-02 5.46351502e-01 7.05439102e-01] [1.20315164e-01 8.79684836e-01 3.87724354e-02] [1.20315164e-01 2.40630329e-01 3.87724354e-02] [7.59369671e-01 8.79684836e-01 3.87724354e-02]] cellpar = Cell([[3.853693998566834, 8.14235123016562e-18, 3.973561696199374e-17], [-1.926846999283417, 3.3373969011705102, 1.3997237502453794e-16], [-6.4972546161453696e-15, -1.8269258146567998e-14, 3.5502479517783194]]) forces = [[-2.62405015e-09 1.51499606e-09 -6.71681502e-09] [ 1.23165676e-23 -3.02999212e-09 -6.71681502e-09] [ 2.62405015e-09 1.51499606e-09 -6.71681502e-09] [-2.62405015e-09 1.51499606e-09 -6.71681502e-09] [ 1.25233628e-23 -3.02999212e-09 -6.71681502e-09] [ 2.62405015e-09 1.51499606e-09 -6.71681502e-09] [-2.62405015e-09 1.51499606e-09 -6.71681502e-09] [ 1.23241315e-23 -3.02999212e-09 -6.71681502e-09] [ 2.62405015e-09 1.51499606e-09 -6.71681502e-09] [ 9.00314733e-25 2.53154343e-24 -4.91952482e-10] [ 9.00228261e-25 2.53161832e-24 -4.91952482e-10] [ 9.00314733e-25 2.53154343e-24 -4.91952482e-10] [ 3.99689454e-09 -2.30760814e-09 6.88080234e-09] [-1.29094883e-23 4.61521628e-09 6.88080234e-09] [-3.99689454e-09 -2.30760814e-09 6.88080234e-09] [ 3.99689454e-09 -2.30760814e-09 6.88080234e-09] [-1.28943606e-23 4.61521628e-09 6.88080234e-09] [-3.99689454e-09 -2.30760814e-09 6.88080234e-09] [ 3.99689454e-09 -2.30760814e-09 6.88080234e-09] [-1.28943606e-23 4.61521628e-09 6.88080234e-09] [-3.99689454e-09 -2.30760814e-09 6.88080234e-09]] stress = [-2.15554184e-10 -2.15554184e-10 -7.93337235e-10 4.19134564e-24 1.43670625e-24 -5.56062817e-27] energy per atom = -61.30136122823424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0