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 01:57:26 -174.635621 120.2513 BFGS: 1 01:57:27 -239.255325 56.4694 BFGS: 2 01:57:27 -254.986693 49.2771 BFGS: 3 01:57:27 -268.184282 40.0135 BFGS: 4 01:57:27 -275.396624 35.0131 BFGS: 5 01:57:27 -280.996266 31.3530 BFGS: 6 01:57:27 -285.969718 28.3253 BFGS: 7 01:57:27 -290.694567 25.6864 BFGS: 8 01:57:27 -295.451420 23.1894 BFGS: 9 01:57:27 -300.228881 20.9711 BFGS: 10 01:57:27 -305.044243 19.1186 BFGS: 11 01:57:27 -309.928994 18.2690 BFGS: 12 01:57:27 -314.924309 20.6021 BFGS: 13 01:57:27 -320.074155 22.7642 BFGS: 14 01:57:27 -325.415291 24.7317 BFGS: 15 01:57:27 -330.966941 26.5159 BFGS: 16 01:57:27 -336.685981 28.0303 BFGS: 17 01:57:27 -342.451365 29.1992 BFGS: 18 01:57:27 -347.982854 29.8944 BFGS: 19 01:57:27 -352.777818 29.9375 BFGS: 20 01:57:27 -356.444580 29.3640 BFGS: 21 01:57:27 -359.119273 28.4586 BFGS: 22 01:57:27 -361.321721 27.5107 BFGS: 23 01:57:27 -363.397545 26.5917 BFGS: 24 01:57:27 -365.442204 25.6641 BFGS: 25 01:57:27 -367.438805 24.6751 BFGS: 26 01:57:27 -369.313170 23.5785 BFGS: 27 01:57:27 -370.939009 22.2820 BFGS: 28 01:57:27 -372.106275 20.8057 BFGS: 29 01:57:27 -372.603781 19.7801 BFGS: 30 01:57:27 -372.852751 19.2728 BFGS: 31 01:57:27 -373.048927 19.0349 BFGS: 32 01:57:27 -373.236381 18.9065 BFGS: 33 01:57:27 -373.424140 18.8466 BFGS: 34 01:57:27 -373.613370 18.7856 BFGS: 35 01:57:28 -373.804920 18.7378 BFGS: 36 01:57:28 -373.998555 18.6969 BFGS: 37 01:57:28 -374.193530 18.6595 BFGS: 38 01:57:28 -374.412386 18.6547 BFGS: 39 01:57:28 -374.666866 18.7057 BFGS: 40 01:57:28 -374.947965 18.8044 BFGS: 41 01:57:28 -375.237827 18.9272 BFGS: 42 01:57:28 -375.525067 19.0231 BFGS: 43 01:57:28 -375.805823 19.0615 BFGS: 44 01:57:28 -376.094955 19.1008 BFGS: 45 01:57:28 -376.387818 19.1378 BFGS: 46 01:57:28 -376.689449 19.1532 BFGS: 47 01:57:28 -376.998765 19.1633 BFGS: 48 01:57:28 -377.316892 19.1694 BFGS: 49 01:57:28 -377.644569 19.1712 BFGS: 50 01:57:28 -377.983117 19.1703 BFGS: 51 01:57:28 -378.333035 19.1647 BFGS: 52 01:57:28 -378.696628 19.1595 BFGS: 53 01:57:28 -379.072713 19.1441 BFGS: 54 01:57:28 -379.468809 19.1449 BFGS: 55 01:57:28 -379.870496 19.0926 BFGS: 56 01:57:28 -380.329592 19.2058 BFGS: 57 01:57:28 -380.819945 19.5764 BFGS: 58 01:57:28 -381.291073 19.4270 BFGS: 59 01:57:28 -381.715733 19.0590 BFGS: 60 01:57:28 -382.276046 19.1822 BFGS: 61 01:57:28 -382.800318 18.7979 BFGS: 62 01:57:28 -383.367561 18.5836 BFGS: 63 01:57:28 -384.068184 18.6103 BFGS: 64 01:57:29 -384.823991 18.6342 BFGS: 65 01:57:29 -385.648373 18.6753 BFGS: 66 01:57:29 -386.554552 18.7078 BFGS: 67 01:57:29 -387.548900 18.7313 BFGS: 68 01:57:29 -388.657617 18.7762 BFGS: 69 01:57:29 -389.887422 18.8225 BFGS: 70 01:57:29 -391.269119 18.8905 BFGS: 71 01:57:29 -392.825202 18.9755 BFGS: 72 01:57:29 -394.594930 19.0921 BFGS: 73 01:57:29 -396.618024 19.2545 BFGS: 74 01:57:29 -398.770275 19.4345 BFGS: 75 01:57:29 -401.042565 19.6706 BFGS: 76 01:57:29 -403.442407 19.9133 BFGS: 77 01:57:29 -405.981736 20.1979 BFGS: 78 01:57:29 -408.667073 20.5121 BFGS: 79 01:57:29 -411.513407 20.8740 BFGS: 80 01:57:29 -414.525909 21.2830 BFGS: 81 01:57:29 -417.726638 21.7264 BFGS: 82 01:57:29 -421.098181 22.1690 BFGS: 83 01:57:29 -424.678412 22.7025 BFGS: 84 01:57:29 -428.412413 23.1571 BFGS: 85 01:57:29 -432.382041 23.7633 BFGS: 86 01:57:29 -436.389503 24.1071 BFGS: 87 01:57:29 -440.811629 24.6223 BFGS: 88 01:57:29 -445.525436 25.4958 BFGS: 89 01:57:29 -450.027838 25.9248 BFGS: 90 01:57:29 -454.394438 26.0775 BFGS: 91 01:57:30 -458.541126 25.9213 BFGS: 92 01:57:30 -462.346232 25.3845 BFGS: 93 01:57:30 -464.873924 24.7053 BFGS: 94 01:57:30 -466.508339 24.1250 BFGS: 95 01:57:30 -467.716077 23.6595 BFGS: 96 01:57:30 -468.727637 23.2996 BFGS: 97 01:57:30 -469.644498 23.0145 BFGS: 98 01:57:30 -470.513110 22.7810 BFGS: 99 01:57:30 -471.356395 22.5828 BFGS: 100 01:57:30 -472.186550 22.4084 BFGS: 101 01:57:30 -473.010434 22.2489 BFGS: 102 01:57:30 -473.831957 22.0972 BFGS: 103 01:57:30 -474.653115 21.9466 BFGS: 104 01:57:30 -475.474170 21.7901 BFGS: 105 01:57:30 -476.296260 21.6260 BFGS: 106 01:57:30 -477.119932 21.4523 BFGS: 107 01:57:30 -477.945406 21.2667 BFGS: 108 01:57:30 -478.772941 21.6523 BFGS: 109 01:57:30 -479.603903 22.8445 BFGS: 110 01:57:30 -480.445301 24.0992 BFGS: 111 01:57:30 -481.318919 25.3325 BFGS: 112 01:57:30 -482.220143 26.5710 BFGS: 113 01:57:30 -483.148778 27.8392 BFGS: 114 01:57:31 -484.114470 29.1365 BFGS: 115 01:57:31 -485.050534 30.2606 BFGS: 116 01:57:31 -485.986201 31.2970 BFGS: 117 01:57:31 -486.926853 32.2405 BFGS: 118 01:57:31 -487.868538 33.0931 BFGS: 119 01:57:31 -488.790482 33.9168 BFGS: 120 01:57:31 -489.703590 34.8727 BFGS: 121 01:57:31 -490.612396 35.8904 BFGS: 122 01:57:31 -491.516779 36.9712 BFGS: 123 01:57:31 -492.411919 38.1336 BFGS: 124 01:57:31 -493.291980 39.4006 BFGS: 125 01:57:31 -494.149743 40.8000 BFGS: 126 01:57:31 -494.976603 42.3630 BFGS: 127 01:57:31 -495.764414 44.1138 BFGS: 128 01:57:31 -496.515668 46.0372 BFGS: 129 01:57:31 -497.229881 48.0745 BFGS: 130 01:57:31 -497.953369 50.0184 BFGS: 131 01:57:31 -498.650896 52.0019 BFGS: 132 01:57:31 -499.331132 53.9865 BFGS: 133 01:57:31 -499.986094 56.0077 BFGS: 134 01:57:31 -500.619965 58.0641 BFGS: 135 01:57:31 -501.236102 60.1587 BFGS: 136 01:57:32 -501.840819 62.2828 BFGS: 137 01:57:32 -502.441799 64.4385 BFGS: 138 01:57:32 -503.049696 66.5634 BFGS: 139 01:57:32 -503.687922 68.5989 BFGS: 140 01:57:32 -504.397888 70.4062 BFGS: 141 01:57:32 -505.466719 71.0578 BFGS: 142 01:57:32 -506.552484 71.6899 BFGS: 143 01:57:32 -507.805995 71.8094 BFGS: 144 01:57:32 -508.951308 72.3075 BFGS: 145 01:57:32 -510.210516 72.4646 BFGS: 146 01:57:32 -511.506604 72.5371 BFGS: 147 01:57:32 -512.873241 72.4189 BFGS: 148 01:57:32 -514.310398 72.1046 BFGS: 149 01:57:32 -515.867119 71.4649 BFGS: 150 01:57:32 -517.446683 70.8113 BFGS: 151 01:57:32 -519.136043 69.8731 BFGS: 152 01:57:32 -520.901702 68.7562 BFGS: 153 01:57:32 -522.717698 67.5726 BFGS: 154 01:57:32 -524.622605 66.1832 BFGS: 155 01:57:32 -526.609321 64.6339 BFGS: 156 01:57:33 -528.687298 62.9058 BFGS: 157 01:57:33 -530.861081 60.9999 BFGS: 158 01:57:33 -533.133625 58.9240 BFGS: 159 01:57:33 -535.506753 56.6908 BFGS: 160 01:57:33 -537.981327 54.3117 BFGS: 161 01:57:33 -540.557915 51.8167 BFGS: 162 01:57:33 -543.235278 49.2242 BFGS: 163 01:57:33 -546.012543 48.0085 BFGS: 164 01:57:33 -548.893974 49.3865 BFGS: 165 01:57:33 -551.868118 50.7389 BFGS: 166 01:57:33 -554.938858 52.0713 BFGS: 167 01:57:33 -558.105339 53.3554 BFGS: 168 01:57:33 -561.374763 54.6358 BFGS: 169 01:57:33 -564.746546 55.9059 BFGS: 170 01:57:33 -568.222003 57.1610 BFGS: 171 01:57:33 -571.803554 58.3966 BFGS: 172 01:57:33 -575.496466 59.6418 BFGS: 173 01:57:33 -579.299631 60.8211 BFGS: 174 01:57:33 -583.220133 61.9633 BFGS: 175 01:57:33 -587.264173 63.1775 BFGS: 176 01:57:34 -591.405427 64.2026 BFGS: 177 01:57:34 -595.676173 65.1546 BFGS: 178 01:57:34 -600.067955 66.0072 BFGS: 179 01:57:34 -604.573492 66.7848 BFGS: 180 01:57:34 -609.171154 67.3335 BFGS: 181 01:57:34 -613.850364 67.6545 BFGS: 182 01:57:34 -618.521822 67.7052 BFGS: 183 01:57:34 -622.955930 67.4010 BFGS: 184 01:57:34 -626.962705 66.8457 BFGS: 185 01:57:34 -630.485647 66.1759 BFGS: 186 01:57:34 -633.578184 65.5163 BFGS: 187 01:57:34 -636.339960 64.9388 BFGS: 188 01:57:34 -638.866509 64.4679 BFGS: 189 01:57:34 -641.233222 64.1742 BFGS: 190 01:57:34 -643.488488 63.9037 BFGS: 191 01:57:34 -645.667959 63.7433 BFGS: 192 01:57:34 -647.794716 63.6187 BFGS: 193 01:57:34 -649.882874 63.5504 BFGS: 194 01:57:34 -651.942423 63.5306 BFGS: 195 01:57:35 -653.980235 63.5528 BFGS: 196 01:57:35 -656.001064 63.6119 BFGS: 197 01:57:35 -658.009075 63.7336 BFGS: 198 01:57:35 -660.005010 63.8584 BFGS: 199 01:57:35 -661.992102 64.0081 BFGS: 200 01:57:35 -663.971192 64.2195 BFGS: 201 01:57:35 -665.942325 64.4168 BFGS: 202 01:57:35 -667.906680 64.6351 BFGS: 203 01:57:35 -669.864521 64.8737 BFGS: 204 01:57:35 -671.816111 65.1319 BFGS: 205 01:57:35 -673.761806 65.4350 BFGS: 206 01:57:35 -675.702781 65.7276 BFGS: 207 01:57:35 -677.637380 66.0394 BFGS: 208 01:57:35 -679.565981 66.3690 BFGS: 209 01:57:35 -681.488645 66.7161 BFGS: 210 01:57:35 -683.405068 67.0806 BFGS: 211 01:57:35 -685.336577 67.4224 BFGS: 212 01:57:35 -687.257970 67.7922 BFGS: 213 01:57:35 -689.196094 68.1395 BFGS: 214 01:57:36 -691.126906 68.5129 BFGS: 215 01:57:36 -693.076368 68.8640 BFGS: 216 01:57:36 -695.023560 69.2920 BFGS: 217 01:57:36 -697.006257 69.6887 BFGS: 218 01:57:36 -698.997201 70.0272 BFGS: 219 01:57:36 -700.972858 70.4194 BFGS: 220 01:57:36 -702.987694 70.8532 BFGS: 221 01:57:36 -705.037997 71.1888 BFGS: 222 01:57:36 -707.056059 71.5968 BFGS: 223 01:57:36 -709.124931 72.0050 BFGS: 224 01:57:36 -711.214732 72.3411 BFGS: 225 01:57:36 -713.291836 72.7474 BFGS: 226 01:57:36 -715.413744 73.0917 BFGS: 227 01:57:36 -717.531751 73.4936 BFGS: 228 01:57:36 -719.688607 73.8489 BFGS: 229 01:57:36 -721.853322 74.3193 BFGS: 230 01:57:36 -724.072354 74.6327 BFGS: 231 01:57:37 -726.281965 75.1080 BFGS: 232 01:57:37 -728.548894 75.4194 BFGS: 233 01:57:37 -730.821390 75.7903 BFGS: 234 01:57:37 -733.112370 76.1869 BFGS: 235 01:57:37 -735.433771 76.6623 BFGS: 236 01:57:37 -737.793615 77.0138 BFGS: 237 01:57:37 -740.170232 77.4163 BFGS: 238 01:57:37 -742.575702 77.8237 BFGS: 239 01:57:37 -745.008609 78.2481 BFGS: 240 01:57:37 -747.472564 78.7365 BFGS: 241 01:57:37 -749.977219 79.1875 BFGS: 242 01:57:37 -752.513159 79.6056 BFGS: 243 01:57:37 -755.079838 80.1389 BFGS: 244 01:57:37 -757.686768 80.5751 BFGS: 245 01:57:37 -760.327772 81.1080 BFGS: 246 01:57:37 -763.007760 81.5923 BFGS: 247 01:57:38 -765.725688 82.1170 BFGS: 248 01:57:38 -768.484248 82.6561 BFGS: 249 01:57:38 -771.287121 83.2534 BFGS: 250 01:57:38 -774.133157 83.8003 BFGS: 251 01:57:38 -777.025986 84.4844 BFGS: 252 01:57:38 -779.967936 85.0782 BFGS: 253 01:57:38 -782.964445 85.8598 BFGS: 254 01:57:38 -786.008520 86.4450 BFGS: 255 01:57:38 -789.109754 87.1189 BFGS: 256 01:57:38 -792.267359 87.8369 BFGS: 257 01:57:38 -795.481157 88.5777 BFGS: 258 01:57:38 -798.753671 89.3468 BFGS: 259 01:57:38 -802.088368 90.2016 BFGS: 260 01:57:38 -805.481572 90.9984 BFGS: 261 01:57:38 -808.945343 91.8612 BFGS: 262 01:57:38 -812.477713 92.8323 BFGS: 263 01:57:39 -816.076314 93.7898 BFGS: 264 01:57:39 -819.750815 94.7309 BFGS: 265 01:57:39 -823.504331 95.7283 BFGS: 266 01:57:39 -827.333747 96.7515 BFGS: 267 01:57:39 -831.242928 97.8147 BFGS: 268 01:57:39 -835.234399 98.9159 BFGS: 269 01:57:39 -839.310215 100.0535 BFGS: 270 01:57:39 -843.474816 101.2819 BFGS: 271 01:57:39 -847.723931 102.4727 BFGS: 272 01:57:39 -852.075936 103.9228 BFGS: 273 01:57:39 -856.508638 105.1712 BFGS: 274 01:57:39 -861.059942 106.5038 BFGS: 275 01:57:39 -865.710756 107.8708 BFGS: 276 01:57:39 -870.464305 109.2734 BFGS: 277 01:57:40 -875.323113 110.7815 BFGS: 278 01:57:40 -880.288598 112.3215 BFGS: 279 01:57:40 -885.361338 113.7959 BFGS: 280 01:57:40 -890.556338 115.3470 BFGS: 281 01:57:40 -895.860281 116.8870 BFGS: 282 01:57:40 -901.284851 118.5510 BFGS: 283 01:57:40 -906.814046 120.1035 BFGS: 284 01:57:40 -912.472334 121.7583 BFGS: 285 01:57:40 -918.239531 123.3219 BFGS: 286 01:57:40 -924.127984 124.8819 BFGS: 287 01:57:40 -930.126548 126.4151 BFGS: 288 01:57:40 -936.240248 128.1448 BFGS: 289 01:57:40 -942.447396 129.5471 BFGS: 290 01:57:40 -948.776233 130.9159 BFGS: 291 01:57:41 -955.184186 132.1549 BFGS: 292 01:57:41 -961.684707 133.3442 BFGS: 293 01:57:41 -968.248839 134.3297 BFGS: 294 01:57:41 -974.874583 135.1334 BFGS: 295 01:57:41 -981.533905 135.7151 BFGS: 296 01:57:41 -988.215837 135.9270 BFGS: 297 01:57:41 -994.898700 135.8078 BFGS: 298 01:57:41 -1001.532949 135.3187 BFGS: 299 01:57:41 -1008.199602 134.4547 BFGS: 300 01:57:41 -1014.576832 132.9305 BFGS: 301 01:57:41 -1021.469822 131.6313 BFGS: 302 01:57:41 -1027.363091 128.6571 BFGS: 303 01:57:41 -1033.827009 125.7693 BFGS: 304 01:57:42 -1039.682241 121.8475 BFGS: 305 01:57:42 -1045.463405 117.0255 BFGS: 306 01:57:42 -1050.905409 111.2359 BFGS: 307 01:57:42 -1056.044543 104.4272 BFGS: 308 01:57:42 -1060.784670 96.4828 BFGS: 309 01:57:42 -1065.102718 87.3870 BFGS: 310 01:57:42 -1068.922568 76.9603 BFGS: 311 01:57:42 -1072.195823 64.8750 BFGS: 312 01:57:42 -1074.865553 62.4687 BFGS: 313 01:57:42 -1076.852443 63.5040 BFGS: 314 01:57:42 -1078.140777 64.8538 BFGS: 315 01:57:42 -1078.778958 65.8186 BFGS: 316 01:57:43 -1079.276855 67.4622 BFGS: 317 01:57:43 -1080.766445 69.9124 BFGS: 318 01:57:43 -1082.334956 73.5982 BFGS: 319 01:57:43 -1083.907580 76.2176 BFGS: 320 01:57:43 -1085.596981 79.4055 BFGS: 321 01:57:43 -1087.639811 81.1692 BFGS: 322 01:57:43 -1089.475588 81.4513 BFGS: 323 01:57:43 -1091.302100 79.3249 BFGS: 324 01:57:43 -1092.683406 77.0051 BFGS: 325 01:57:43 -1093.760126 73.6959 BFGS: 326 01:57:43 -1094.738067 70.2824 BFGS: 327 01:57:43 -1096.150344 64.7455 BFGS: 328 01:57:44 -1098.356082 58.0392 BFGS: 329 01:57:44 -1102.331410 61.1803 BFGS: 330 01:57:44 -1109.496252 66.2868 BFGS: 331 01:57:44 -1120.547969 61.3707 BFGS: 332 01:57:44 -1127.976695 50.5274 BFGS: 333 01:57:44 -1131.562933 51.4792 BFGS: 334 01:57:44 -1134.038219 52.8089 BFGS: 335 01:57:44 -1135.391455 53.4729 BFGS: 336 01:57:44 -1135.894340 54.4346 BFGS: 337 01:57:44 -1136.212302 54.8151 BFGS: 338 01:57:44 -1136.438060 56.0071 BFGS: 339 01:57:45 -1136.556053 56.0818 BFGS: 340 01:57:45 -1136.629048 56.3562 BFGS: 341 01:57:45 -1136.654003 56.4371 BFGS: 342 01:57:45 -1136.685230 56.5570 BFGS: 343 01:57:45 -1136.705504 56.6298 BFGS: 344 01:57:45 -1136.792356 56.7945 BFGS: 345 01:57:45 -1136.995025 57.0252 BFGS: 346 01:57:45 -1137.540886 57.3648 BFGS: 347 01:57:45 -1138.913063 57.7874 BFGS: 348 01:57:45 -1141.011539 58.0207 BFGS: 349 01:57:45 -1143.484448 58.0146 BFGS: 350 01:57:45 -1146.279832 57.8470 BFGS: 351 01:57:46 -1149.333583 61.0357 BFGS: 352 01:57:46 -1152.596256 63.6736 BFGS: 353 01:57:46 -1156.030522 65.7882 BFGS: 354 01:57:46 -1159.610856 67.5042 BFGS: 355 01:57:46 -1163.299810 68.8535 BFGS: 356 01:57:46 -1167.104177 69.9493 BFGS: 357 01:57:46 -1170.995763 70.7750 BFGS: 358 01:57:46 -1174.951974 71.3677 BFGS: 359 01:57:46 -1178.980527 71.7114 BFGS: 360 01:57:46 -1183.067307 71.9400 BFGS: 361 01:57:46 -1187.165466 71.6598 BFGS: 362 01:57:46 -1191.314444 71.6741 BFGS: 363 01:57:47 -1195.372673 70.8148 BFGS: 364 01:57:47 -1199.457720 70.2014 BFGS: 365 01:57:47 -1203.517885 69.0538 BFGS: 366 01:57:47 -1207.590136 67.4406 BFGS: 367 01:57:47 -1211.621779 65.3906 BFGS: 368 01:57:47 -1215.616877 62.5521 BFGS: 369 01:57:47 -1219.490875 58.4895 BFGS: 370 01:57:47 -1223.193011 53.0201 BFGS: 371 01:57:47 -1226.544735 44.8866 BFGS: 372 01:57:47 -1229.238627 31.6355 BFGS: 373 01:57:47 -1230.181114 31.7316 BFGS: 374 01:57:48 -1230.505486 31.7278 BFGS: 375 01:57:48 -1230.942522 29.9993 BFGS: 376 01:57:48 -1231.089143 28.0901 BFGS: 377 01:57:48 -1231.138055 27.3019 BFGS: 378 01:57:48 -1231.172116 26.5886 BFGS: 379 01:57:48 -1231.187323 26.1149 BFGS: 380 01:57:48 -1231.256174 25.9217 BFGS: 381 01:57:48 -1231.431646 26.4123 BFGS: 382 01:57:48 -1231.963206 26.5934 BFGS: 383 01:57:48 -1233.344818 27.3177 BFGS: 384 01:57:49 -1236.865981 30.3900 BFGS: 385 01:57:49 -1242.144405 34.2981 BFGS: 386 01:57:49 -1247.749561 35.7828 BFGS: 387 01:57:49 -1253.604814 35.5668 BFGS: 388 01:57:49 -1259.792549 33.9495 BFGS: 389 01:57:49 -1265.265432 31.5762 BFGS: 390 01:57:49 -1269.642824 29.0440 BFGS: 391 01:57:49 -1273.375853 26.3408 BFGS: 392 01:57:49 -1276.665229 23.5442 BFGS: 393 01:57:49 -1279.513003 20.5120 BFGS: 394 01:57:49 -1282.001531 17.3052 BFGS: 395 01:57:50 -1284.014235 13.8291 BFGS: 396 01:57:50 -1285.636210 10.0803 BFGS: 397 01:57:50 -1286.691782 6.1481 BFGS: 398 01:57:50 -1287.278924 1.7663 BFGS: 399 01:57:50 -1287.306601 2.2323 BFGS: 400 01:57:50 -1287.326954 0.5348 BFGS: 401 01:57:50 -1287.328520 0.0527 BFGS: 402 01:57:50 -1287.328582 0.0120 BFGS: 403 01:57:50 -1287.328586 0.0049 BFGS: 404 01:57:50 -1287.328586 0.0013 BFGS: 405 01:57:50 -1287.328586 0.0004 BFGS: 406 01:57:51 -1287.328586 0.0000 BFGS: 407 01:57:51 -1287.328586 0.0000 BFGS: 408 01:57:51 -1287.328586 0.0000 BFGS: 409 01:57:51 -1287.328586 0.0000 BFGS: 410 01:57:51 -1287.328586 0.0000 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