element(s): ['B', 'C', 'N'] AFLOW prototype label: A3B10C3_oP32_51_2ef_e3f3k_ek Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9862', '0.62783301', '1.085773', '0.3435412', '0.0049706804', '0.8367538', '0.51886648', '0.50762995', '0.83716347', '0.33378711', '0.0038039552', '0.24528825', '0.59553738', '0.74107126', '0.08906855', '0.74096808', '0.25295495', '0.24861964', '0.75462604'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0.25 0. 0.3435412 ] [0.25 0. 0.00497068] [0.25 0.5 0.50762995] [0.25 0. 0.8367538 ] [0.25 0.5 0.83716347] [0.25 0.5 0.33378711] [0.25 0.5 0.00380396] [0.25 0.24528825 0.59553738] [0.25 0.74107126 0.08906855] [0.25 0.74096808 0.25295495] [0.25 0. 0.51886648] [0.25 0.24861964 0.75462604]] spacegroup = 51 cell = [[7.9862, 0, 0], [0, 5.014, 0], [0, 0, 8.6712]] ========================================= Step Time Energy fmax BFGS: 0 16:09:52 -316.572287 41.8778 BFGS: 1 16:09:52 -324.321534 33.0229 BFGS: 2 16:09:52 -329.286855 28.0680 BFGS: 3 16:09:52 -332.802158 22.1564 BFGS: 4 16:09:52 -335.442264 21.2246 BFGS: 5 16:09:52 -337.804988 19.9059 BFGS: 6 16:09:52 -339.705700 18.4226 BFGS: 7 16:09:52 -341.591648 17.0109 BFGS: 8 16:09:52 -343.354618 16.8255 BFGS: 9 16:09:52 -345.034734 15.1098 BFGS: 10 16:09:52 -346.762542 14.1071 BFGS: 11 16:09:53 -348.484781 12.9706 BFGS: 12 16:09:53 -350.239945 11.6582 BFGS: 13 16:09:53 -352.032891 10.5104 BFGS: 14 16:09:53 -353.879025 9.1582 BFGS: 15 16:09:53 -355.756179 7.8315 BFGS: 16 16:09:53 -357.674768 6.9641 BFGS: 17 16:09:53 -359.629407 7.0983 BFGS: 18 16:09:54 -361.604193 7.4679 BFGS: 19 16:09:54 -363.562602 7.6364 BFGS: 20 16:09:54 -365.504174 7.9734 BFGS: 21 16:09:54 -367.406022 8.0898 BFGS: 22 16:09:54 -369.264123 8.1490 BFGS: 23 16:09:54 -371.031026 8.1179 BFGS: 24 16:09:54 -372.698614 8.0175 BFGS: 25 16:09:54 -374.275651 8.1829 BFGS: 26 16:09:54 -375.787803 9.9348 BFGS: 27 16:09:55 -377.296138 11.7111 BFGS: 28 16:09:55 -378.907291 13.5032 BFGS: 29 16:09:55 -380.743172 15.2657 BFGS: 30 16:09:55 -382.638021 16.8985 BFGS: 31 16:09:55 -384.758910 18.3629 BFGS: 32 16:09:55 -387.170462 19.5805 BFGS: 33 16:09:55 -389.666308 20.4074 BFGS: 34 16:09:55 -392.050850 20.8692 BFGS: 35 16:09:55 -395.198391 21.2512 BFGS: 36 16:09:55 -399.171525 21.5280 BFGS: 37 16:09:56 -403.735484 21.5943 BFGS: 38 16:09:56 -408.184762 21.2336 BFGS: 39 16:09:56 -411.520538 20.2187 BFGS: 40 16:09:56 -413.850500 18.9921 BFGS: 41 16:09:56 -415.962071 17.9721 BFGS: 42 16:09:56 -417.844537 17.4605 BFGS: 43 16:09:56 -419.551739 17.4600 BFGS: 44 16:09:56 -420.890594 17.8520 BFGS: 45 16:09:56 -421.517302 18.0150 BFGS: 46 16:09:56 -422.304907 18.1405 BFGS: 47 16:09:56 -423.137348 18.2470 BFGS: 48 16:09:56 -423.961912 19.0805 BFGS: 49 16:09:56 -424.814749 21.1084 BFGS: 50 16:09:56 -425.665157 23.0848 BFGS: 51 16:09:56 -426.523287 24.7731 BFGS: 52 16:09:56 -427.376184 26.3201 BFGS: 53 16:09:56 -428.230229 27.6801 BFGS: 54 16:09:57 -429.076345 28.9599 BFGS: 55 16:09:57 -429.919712 30.0884 BFGS: 56 16:09:57 -430.751113 31.1882 BFGS: 57 16:09:57 -431.580615 32.1622 BFGS: 58 16:09:57 -432.400514 33.0779 BFGS: 59 16:09:57 -433.216181 33.9167 BFGS: 60 16:09:57 -434.027701 34.6754 BFGS: 61 16:09:57 -434.834393 35.3938 BFGS: 62 16:09:57 -435.637544 36.0770 BFGS: 63 16:09:57 -436.444811 36.6397 BFGS: 64 16:09:57 -437.250542 37.2157 BFGS: 65 16:09:57 -438.064508 37.6649 BFGS: 66 16:09:57 -438.878762 38.1325 BFGS: 67 16:09:57 -439.703613 38.4763 BFGS: 68 16:09:57 -440.531080 38.8270 BFGS: 69 16:09:57 -441.352476 39.2176 BFGS: 70 16:09:57 -442.174722 39.5084 BFGS: 71 16:09:57 -442.986374 39.8018 BFGS: 72 16:09:58 -443.788840 40.0265 BFGS: 73 16:09:58 -444.573152 40.2510 BFGS: 74 16:09:58 -445.339729 40.4074 BFGS: 75 16:09:58 -446.080560 40.5786 BFGS: 76 16:09:58 -446.797986 40.6612 BFGS: 77 16:09:58 -447.486611 40.7419 BFGS: 78 16:09:58 -448.150782 40.8090 BFGS: 79 16:09:58 -448.788439 40.7844 BFGS: 80 16:09:58 -449.408590 40.9326 BFGS: 81 16:09:58 -450.010433 40.7697 BFGS: 82 16:09:58 -450.603240 40.9820 BFGS: 83 16:09:58 -451.192114 40.7920 BFGS: 84 16:09:58 -451.777804 41.0178 BFGS: 85 16:09:58 -452.374980 40.7215 BFGS: 86 16:09:58 -452.956158 41.0603 BFGS: 87 16:09:58 -453.536070 40.7903 BFGS: 88 16:09:58 -454.097511 40.9613 BFGS: 89 16:09:59 -454.654155 40.8510 BFGS: 90 16:09:59 -455.198616 40.8964 BFGS: 91 16:09:59 -455.734401 40.8289 BFGS: 92 16:09:59 -456.259276 40.8472 BFGS: 93 16:09:59 -456.776584 40.7695 BFGS: 94 16:09:59 -457.280989 40.8081 BFGS: 95 16:09:59 -457.780182 40.6977 BFGS: 96 16:09:59 -458.268636 40.7243 BFGS: 97 16:09:59 -458.750153 40.6749 BFGS: 98 16:09:59 -459.214801 40.6896 BFGS: 99 16:09:59 -459.674014 40.6202 BFGS: 100 16:09:59 -460.123716 40.5994 BFGS: 101 16:09:59 -460.578165 40.4667 BFGS: 102 16:10:00 -461.027072 40.4431 BFGS: 103 16:10:00 -461.516223 38.3410 BFGS: 104 16:10:00 -462.076351 37.8231 BFGS: 105 16:10:00 -462.645166 37.8142 BFGS: 106 16:10:00 -463.249723 37.0806 BFGS: 107 16:10:00 -464.031976 35.0383 BFGS: 108 16:10:00 -464.658587 34.5350 BFGS: 109 16:10:00 -465.312648 34.0175 BFGS: 110 16:10:00 -466.000961 33.3918 BFGS: 111 16:10:00 -466.721867 32.7378 BFGS: 112 16:10:00 -467.482436 31.9586 BFGS: 113 16:10:00 -468.283573 31.1399 BFGS: 114 16:10:00 -469.133530 30.1585 BFGS: 115 16:10:01 -470.035254 29.1653 BFGS: 116 16:10:01 -471.000546 27.8920 BFGS: 117 16:10:01 -472.051324 26.8736 BFGS: 118 16:10:01 -473.100971 27.3427 BFGS: 119 16:10:01 -474.153192 28.1048 BFGS: 120 16:10:01 -475.209607 28.9188 BFGS: 121 16:10:01 -476.271168 29.7686 BFGS: 122 16:10:01 -477.336501 30.6383 BFGS: 123 16:10:01 -478.405551 31.5080 BFGS: 124 16:10:02 -479.479108 32.3637 BFGS: 125 16:10:02 -480.555415 33.1936 BFGS: 126 16:10:02 -481.634009 33.9877 BFGS: 127 16:10:02 -482.711493 34.7503 BFGS: 128 16:10:02 -483.793623 35.4493 BFGS: 129 16:10:02 -484.874542 36.0968 BFGS: 130 16:10:02 -485.957797 36.6796 BFGS: 131 16:10:02 -487.040514 37.2058 BFGS: 132 16:10:02 -488.126073 38.6017 BFGS: 133 16:10:02 -489.211435 41.4076 BFGS: 134 16:10:03 -490.300654 44.0841 BFGS: 135 16:10:03 -491.389089 46.6109 BFGS: 136 16:10:03 -492.482554 48.9978 BFGS: 137 16:10:03 -493.572213 51.2155 BFGS: 138 16:10:03 -494.665431 53.2704 BFGS: 139 16:10:03 -495.750466 55.1241 BFGS: 140 16:10:03 -496.830029 56.7688 BFGS: 141 16:10:03 -497.890023 58.2019 BFGS: 142 16:10:03 -498.939450 59.3824 BFGS: 143 16:10:04 -499.941164 60.3419 BFGS: 144 16:10:04 -500.925114 60.9461 BFGS: 145 16:10:04 -501.816225 61.3538 BFGS: 146 16:10:04 -502.679253 61.2595 BFGS: 147 16:10:04 -503.401039 61.0528 BFGS: 148 16:10:04 -504.080682 60.1916 BFGS: 149 16:10:04 -504.613868 59.2815 BFGS: 150 16:10:05 -505.103553 57.7353 BFGS: 151 16:10:05 -505.519163 56.1192 BFGS: 152 16:10:05 -505.947989 54.0820 BFGS: 153 16:10:05 -506.394693 51.9805 BFGS: 154 16:10:05 -506.903403 49.6195 BFGS: 155 16:10:05 -507.464005 47.1758 BFGS: 156 16:10:05 -508.091728 44.4061 BFGS: 157 16:10:05 -508.760836 41.5066 BFGS: 158 16:10:05 -509.486734 38.0184 BFGS: 159 16:10:05 -510.216326 34.4864 BFGS: 160 16:10:06 -510.989240 29.9450 BFGS: 161 16:10:06 -511.722698 25.4851 BFGS: 162 16:10:06 -512.344653 20.7676 BFGS: 163 16:10:06 -512.905618 16.2057 BFGS: 164 16:10:06 -513.371313 14.2835 BFGS: 165 16:10:06 -513.770895 12.1887 BFGS: 166 16:10:06 -514.094297 9.8108 BFGS: 167 16:10:06 -514.365117 7.1022 BFGS: 168 16:10:07 -514.592983 5.0822 BFGS: 169 16:10:07 -514.832397 6.6517 BFGS: 170 16:10:07 -515.088645 7.5274 BFGS: 171 16:10:07 -515.339143 7.4853 BFGS: 172 16:10:07 -515.584029 7.9178 BFGS: 173 16:10:07 -515.821717 8.2929 BFGS: 174 16:10:07 -516.056464 8.5366 BFGS: 175 16:10:07 -516.285657 8.7758 BFGS: 176 16:10:07 -516.514140 8.9561 BFGS: 177 16:10:08 -516.741774 9.1244 BFGS: 178 16:10:08 -516.968793 9.2861 BFGS: 179 16:10:08 -517.196670 9.4549 BFGS: 180 16:10:08 -517.429679 9.5769 BFGS: 181 16:10:08 -517.672611 9.7016 BFGS: 182 16:10:08 -517.913632 9.8276 BFGS: 183 16:10:08 -518.155099 9.9818 BFGS: 184 16:10:08 -518.399304 10.1036 BFGS: 185 16:10:08 -518.647158 10.2108 BFGS: 186 16:10:09 -518.895707 10.3002 BFGS: 187 16:10:09 -519.147107 10.3669 BFGS: 188 16:10:09 -519.401939 10.4169 BFGS: 189 16:10:09 -519.663222 10.4497 BFGS: 190 16:10:09 -519.926573 10.4518 BFGS: 191 16:10:09 -520.192630 10.4902 BFGS: 192 16:10:09 -520.461974 10.5259 BFGS: 193 16:10:09 -520.734829 10.5505 BFGS: 194 16:10:09 -521.012993 10.5683 BFGS: 195 16:10:09 -521.301892 10.5537 BFGS: 196 16:10:09 -521.592387 10.5497 BFGS: 197 16:10:10 -521.886433 10.5324 BFGS: 198 16:10:10 -522.183881 10.5187 BFGS: 199 16:10:10 -522.485957 10.4857 BFGS: 200 16:10:10 -522.791443 10.4537 BFGS: 201 16:10:10 -523.101413 10.4135 BFGS: 202 16:10:10 -523.415606 10.3664 BFGS: 203 16:10:10 -523.733770 10.3126 BFGS: 204 16:10:10 -524.056725 10.2379 BFGS: 205 16:10:10 -524.382988 10.1851 BFGS: 206 16:10:10 -524.714052 10.1031 BFGS: 207 16:10:10 -525.048817 10.0370 BFGS: 208 16:10:10 -525.387735 9.9582 BFGS: 209 16:10:11 -525.731122 9.8791 BFGS: 210 16:10:11 -526.080994 9.7848 BFGS: 211 16:10:11 -526.434812 9.6984 BFGS: 212 16:10:11 -526.792623 9.6010 BFGS: 213 16:10:11 -527.154304 9.5032 BFGS: 214 16:10:11 -527.521153 9.4329 BFGS: 215 16:10:11 -527.892064 9.3712 BFGS: 216 16:10:11 -528.267538 9.3201 BFGS: 217 16:10:11 -528.647195 9.2364 BFGS: 218 16:10:11 -529.030836 9.1808 BFGS: 219 16:10:11 -529.418964 9.0952 BFGS: 220 16:10:12 -529.812587 9.0361 BFGS: 221 16:10:12 -530.210938 8.9274 BFGS: 222 16:10:12 -530.614530 8.8591 BFGS: 223 16:10:12 -531.022830 8.7574 BFGS: 224 16:10:12 -531.436410 8.6847 BFGS: 225 16:10:12 -531.855039 8.5697 BFGS: 226 16:10:12 -532.278149 8.4876 BFGS: 227 16:10:12 -532.705734 8.3815 BFGS: 228 16:10:12 -533.137904 8.2963 BFGS: 229 16:10:12 -533.575028 8.2152 BFGS: 230 16:10:12 -534.017092 8.3147 BFGS: 231 16:10:12 -534.464848 8.4138 BFGS: 232 16:10:12 -534.917423 8.5194 BFGS: 233 16:10:13 -535.375407 8.6208 BFGS: 234 16:10:13 -535.838345 8.7235 BFGS: 235 16:10:13 -536.306791 8.8274 BFGS: 236 16:10:13 -536.780576 8.9325 BFGS: 237 16:10:13 -537.259953 9.0390 BFGS: 238 16:10:13 -537.744667 9.1467 BFGS: 239 16:10:13 -538.235233 9.2600 BFGS: 240 16:10:13 -538.732498 9.4049 BFGS: 241 16:10:13 -539.236323 9.5172 BFGS: 242 16:10:13 -539.745813 9.6309 BFGS: 243 16:10:13 -540.261517 9.7461 BFGS: 244 16:10:14 -540.783160 9.8628 BFGS: 245 16:10:14 -541.311121 9.9809 BFGS: 246 16:10:14 -541.845221 10.1052 BFGS: 247 16:10:14 -542.386879 10.2265 BFGS: 248 16:10:14 -542.935007 10.3840 BFGS: 249 16:10:14 -543.491273 10.5171 BFGS: 250 16:10:14 -544.055794 10.6476 BFGS: 251 16:10:14 -544.626560 10.7762 BFGS: 252 16:10:14 -545.203756 10.9066 BFGS: 253 16:10:14 -545.787624 11.0429 BFGS: 254 16:10:14 -546.378984 11.1813 BFGS: 255 16:10:14 -546.978569 11.3173 BFGS: 256 16:10:15 -547.584985 11.4550 BFGS: 257 16:10:15 -548.198102 11.5946 BFGS: 258 16:10:15 -548.818754 11.7378 BFGS: 259 16:10:15 -549.447211 11.8846 BFGS: 260 16:10:15 -550.084551 12.0346 BFGS: 261 16:10:15 -550.729953 12.1825 BFGS: 262 16:10:15 -551.383176 12.3376 BFGS: 263 16:10:15 -552.043469 12.4896 BFGS: 264 16:10:15 -552.712288 12.6569 BFGS: 265 16:10:15 -553.390187 12.8547 BFGS: 266 16:10:15 -554.077853 13.0271 BFGS: 267 16:10:15 -554.773957 13.1888 BFGS: 268 16:10:15 -555.478854 13.3527 BFGS: 269 16:10:16 -556.192256 13.5256 BFGS: 270 16:10:16 -556.914877 13.7009 BFGS: 271 16:10:16 -557.646206 13.8722 BFGS: 272 16:10:16 -558.386999 14.0459 BFGS: 273 16:10:16 -559.137299 14.2353 BFGS: 274 16:10:16 -559.897456 14.4143 BFGS: 275 16:10:16 -560.666812 14.5960 BFGS: 276 16:10:16 -561.446531 14.7933 BFGS: 277 16:10:16 -562.236463 14.9976 BFGS: 278 16:10:16 -563.037454 15.2388 BFGS: 279 16:10:17 -563.850764 15.4499 BFGS: 280 16:10:17 -564.674939 15.6468 BFGS: 281 16:10:17 -565.509233 15.8468 BFGS: 282 16:10:17 -566.354662 16.0522 BFGS: 283 16:10:17 -567.211357 16.2584 BFGS: 284 16:10:17 -568.080105 16.4920 BFGS: 285 16:10:17 -568.959631 16.7048 BFGS: 286 16:10:17 -569.851102 16.9205 BFGS: 287 16:10:17 -570.753620 17.1480 BFGS: 288 16:10:17 -571.668783 17.3767 BFGS: 289 16:10:17 -572.595243 17.6028 BFGS: 290 16:10:17 -573.535091 17.8446 BFGS: 291 16:10:17 -574.486714 18.0916 BFGS: 292 16:10:17 -575.452773 18.3527 BFGS: 293 16:10:17 -576.432318 18.6038 BFGS: 294 16:10:18 -577.426029 18.8648 BFGS: 295 16:10:18 -578.432643 19.1231 BFGS: 296 16:10:18 -579.453924 19.3758 BFGS: 297 16:10:18 -580.487645 19.6326 BFGS: 298 16:10:18 -581.536644 19.8930 BFGS: 299 16:10:18 -582.598164 20.1579 BFGS: 300 16:10:18 -583.675895 20.4263 BFGS: 301 16:10:18 -584.766110 20.7072 BFGS: 302 16:10:18 -585.874215 20.9935 BFGS: 303 16:10:18 -586.993217 21.2762 BFGS: 304 16:10:18 -588.135571 21.5727 BFGS: 305 16:10:18 -589.266165 21.8779 BFGS: 306 16:10:18 -590.414654 22.2045 BFGS: 307 16:10:18 -591.606843 22.5061 BFGS: 308 16:10:18 -592.811493 22.8119 BFGS: 309 16:10:18 -594.032099 23.1226 BFGS: 310 16:10:18 -595.268572 23.4499 BFGS: 311 16:10:18 -596.522319 23.7706 BFGS: 312 16:10:18 -597.793618 24.1082 BFGS: 313 16:10:18 -599.083018 24.4599 BFGS: 314 16:10:18 -600.390976 24.8072 BFGS: 315 16:10:19 -601.718156 25.1531 BFGS: 316 16:10:19 -603.063310 25.5182 BFGS: 317 16:10:19 -604.427817 25.8715 BFGS: 318 16:10:19 -605.813522 26.2640 BFGS: 319 16:10:19 -607.218994 26.6292 BFGS: 320 16:10:19 -608.645208 27.0003 BFGS: 321 16:10:19 -610.092797 27.3870 BFGS: 322 16:10:19 -611.562816 27.7708 BFGS: 323 16:10:19 -613.053932 28.1640 BFGS: 324 16:10:19 -614.567139 28.5601 BFGS: 325 16:10:19 -616.102667 28.9627 BFGS: 326 16:10:19 -617.661820 29.3956 BFGS: 327 16:10:19 -619.245591 29.8485 BFGS: 328 16:10:19 -620.853412 30.2719 BFGS: 329 16:10:19 -622.486562 30.7171 BFGS: 330 16:10:19 -624.144987 31.1547 BFGS: 331 16:10:19 -625.829234 31.6142 BFGS: 332 16:10:19 -627.539644 32.0664 BFGS: 333 16:10:19 -629.277361 32.5373 BFGS: 334 16:10:19 -631.042611 33.0048 BFGS: 335 16:10:19 -632.836240 33.4911 BFGS: 336 16:10:19 -634.658627 33.9744 BFGS: 337 16:10:20 -636.510296 34.4684 BFGS: 338 16:10:20 -638.392380 34.9789 BFGS: 339 16:10:20 -640.304848 35.5011 BFGS: 340 16:10:20 -642.250262 36.0179 BFGS: 341 16:10:20 -644.227390 36.5430 BFGS: 342 16:10:20 -646.237465 37.0796 BFGS: 343 16:10:20 -648.281063 37.6332 BFGS: 344 16:10:20 -650.358673 38.1851 BFGS: 345 16:10:20 -652.471782 38.7461 BFGS: 346 16:10:20 -654.620972 39.3229 BFGS: 347 16:10:20 -656.807461 39.9170 BFGS: 348 16:10:20 -659.032475 40.5183 BFGS: 349 16:10:20 -661.297786 41.1247 BFGS: 350 16:10:20 -663.601720 41.7344 BFGS: 351 16:10:20 -665.946076 42.3568 BFGS: 352 16:10:20 -668.331281 42.9868 BFGS: 353 16:10:20 -670.759902 43.6411 BFGS: 354 16:10:20 -673.232179 44.2923 BFGS: 355 16:10:20 -675.748923 44.9541 BFGS: 356 16:10:20 -678.311047 45.6401 BFGS: 357 16:10:21 -680.918005 46.3234 BFGS: 358 16:10:21 -683.572519 47.0177 BFGS: 359 16:10:21 -686.274659 47.7231 BFGS: 360 16:10:21 -689.025452 48.4397 BFGS: 361 16:10:21 -691.825668 49.1675 BFGS: 362 16:10:21 -694.676580 49.9149 BFGS: 363 16:10:21 -697.578972 50.6672 BFGS: 364 16:10:21 -700.534497 51.4359 BFGS: 365 16:10:21 -703.542547 52.2214 BFGS: 366 16:10:21 -706.603957 53.0073 BFGS: 367 16:10:21 -709.719624 53.8049 BFGS: 368 16:10:21 -712.889791 54.6141 BFGS: 369 16:10:21 -716.114706 55.4350 BFGS: 370 16:10:21 -719.394766 56.2676 BFGS: 371 16:10:21 -722.730142 57.1128 BFGS: 372 16:10:21 -726.122129 57.9688 BFGS: 373 16:10:21 -729.569437 58.8461 BFGS: 374 16:10:21 -733.074445 59.7253 BFGS: 375 16:10:22 -736.633635 60.6312 BFGS: 376 16:10:22 -740.247176 61.5483 BFGS: 377 16:10:22 -743.915449 62.4841 BFGS: 378 16:10:22 -747.636536 63.4123 BFGS: 379 16:10:22 -751.412071 64.3505 BFGS: 380 16:10:22 -755.239389 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16:10:47 -1552.091240 20.1750 BFGS: 681 16:10:47 -1553.062942 20.7434 BFGS: 682 16:10:47 -1554.007547 21.0054 BFGS: 683 16:10:47 -1554.934376 21.5062 BFGS: 684 16:10:47 -1555.830678 21.4883 BFGS: 685 16:10:47 -1556.718228 22.1170 BFGS: 686 16:10:47 -1557.572405 21.8199 BFGS: 687 16:10:47 -1558.421810 22.4481 BFGS: 688 16:10:47 -1559.240293 22.3020 BFGS: 689 16:10:47 -1560.051310 22.6350 BFGS: 690 16:10:47 -1560.837681 22.9843 BFGS: 691 16:10:47 -1561.613922 23.1823 BFGS: 692 16:10:48 -1562.369852 23.3972 BFGS: 693 16:10:48 -1563.113849 23.4808 BFGS: 694 16:10:48 -1563.840171 23.5972 BFGS: 695 16:10:48 -1564.553656 23.6223 BFGS: 696 16:10:48 -1565.251281 23.6434 BFGS: 697 16:10:48 -1565.934665 23.5929 BFGS: 698 16:10:48 -1566.601537 23.5328 BFGS: 699 16:10:48 -1567.254564 23.4062 BFGS: 700 16:10:48 -1567.891331 23.2823 BFGS: 701 16:10:48 -1568.513830 23.1007 BFGS: 702 16:10:48 -1569.120673 22.9600 BFGS: 703 16:10:49 -1569.712627 22.9413 BFGS: 704 16:10:49 -1570.288933 22.8885 BFGS: 705 16:10:49 -1570.850159 22.8385 BFGS: 706 16:10:49 -1571.396015 22.7573 BFGS: 707 16:10:49 -1571.926546 22.6669 BFGS: 708 16:10:49 -1572.442316 22.5583 BFGS: 709 16:10:49 -1572.942943 22.4357 BFGS: 710 16:10:49 -1573.428720 22.3150 BFGS: 711 16:10:49 -1573.899559 22.1544 BFGS: 712 16:10:49 -1574.355682 21.9912 BFGS: 713 16:10:50 -1574.796773 21.8009 BFGS: 714 16:10:50 -1575.223434 21.6128 BFGS: 715 16:10:50 -1575.635100 21.3845 BFGS: 716 16:10:50 -1576.032612 21.1624 BFGS: 717 16:10:50 -1576.415399 20.9128 BFGS: 718 16:10:50 -1576.783884 20.6398 BFGS: 719 16:10:50 -1577.138196 20.3605 BFGS: 720 16:10:50 -1577.478512 20.0582 BFGS: 721 16:10:50 -1577.804496 19.7377 BFGS: 722 16:10:50 -1578.116836 19.4085 BFGS: 723 16:10:50 -1578.415215 19.0523 BFGS: 724 16:10:50 -1578.700152 18.6848 BFGS: 725 16:10:51 -1578.971640 18.3108 BFGS: 726 16:10:51 -1579.230401 18.1532 BFGS: 727 16:10:51 -1579.476055 18.2549 BFGS: 728 16:10:51 -1579.709742 18.3518 BFGS: 729 16:10:51 -1579.931288 18.4306 BFGS: 730 16:10:51 -1580.140119 18.4983 BFGS: 731 16:10:51 -1580.337332 18.5580 BFGS: 732 16:10:51 -1580.522312 18.6129 BFGS: 733 16:10:51 -1580.695354 18.6480 BFGS: 734 16:10:51 -1580.856439 18.6769 BFGS: 735 16:10:51 -1581.006179 18.6882 BFGS: 736 16:10:52 -1581.144231 18.6953 BFGS: 737 16:10:52 -1581.271494 18.6870 BFGS: 738 16:10:52 -1581.387783 18.6659 BFGS: 739 16:10:52 -1581.494012 18.6302 BFGS: 740 16:10:52 -1581.589923 18.5902 BFGS: 741 16:10:52 -1581.676569 18.5208 BFGS: 742 16:10:52 -1581.753817 18.4499 BFGS: 743 16:10:52 -1581.823269 18.3453 BFGS: 744 16:10:52 -1581.885886 18.2383 BFGS: 745 16:10:52 -1581.944760 18.0799 BFGS: 746 16:10:52 -1582.004780 17.9286 BFGS: 747 16:10:52 -1582.079524 17.6789 BFGS: 748 16:10:53 -1582.192927 17.4849 BFGS: 749 16:10:53 -1582.411028 17.2089 BFGS: 750 16:10:53 -1582.565642 17.8209 BFGS: 751 16:10:53 -1582.677613 18.8156 BFGS: 752 16:10:53 -1582.772341 19.2811 BFGS: 753 16:10:53 -1582.854326 19.6605 BFGS: 754 16:10:53 -1582.924878 19.9021 BFGS: 755 16:10:53 -1582.985190 20.1305 BFGS: 756 16:10:53 -1583.036140 20.3178 BFGS: 757 16:10:53 -1583.078101 20.4790 BFGS: 758 16:10:53 -1583.111625 20.6284 BFGS: 759 16:10:54 -1583.137288 20.8003 BFGS: 760 16:10:54 -1583.155671 21.0104 BFGS: 761 16:10:54 -1583.164637 21.2255 BFGS: 762 16:10:54 -1583.168038 21.4458 BFGS: 763 16:10:54 -1583.169437 21.6356 BFGS: 764 16:10:54 -1583.170057 21.8638 BFGS: 765 16:10:54 -1583.170256 21.9546 BFGS: 766 16:10:54 -1583.170568 22.1818 BFGS: 767 16:10:54 -1583.170747 22.2604 BFGS: 768 16:10:54 -1583.171477 22.4919 BFGS: 769 16:10:55 -1583.172742 22.6952 BFGS: 770 16:10:55 -1583.175900 23.0035 BFGS: 771 16:10:55 -1583.182833 23.2923 BFGS: 772 16:10:55 -1583.199269 23.6324 BFGS: 773 16:10:55 -1583.238173 23.8333 BFGS: 774 16:10:55 -1583.333083 23.8915 BFGS: 775 16:10:55 -1583.566118 23.3108 BFGS: 776 16:10:55 -1584.132748 21.7727 BFGS: 777 16:10:55 -1584.866310 19.7646 BFGS: 778 16:10:55 -1585.626719 18.0906 BFGS: 779 16:10:56 -1586.410826 16.6041 BFGS: 780 16:10:56 -1587.203204 15.3142 BFGS: 781 16:10:56 -1587.994117 14.1067 BFGS: 782 16:10:56 -1588.768968 13.7203 BFGS: 783 16:10:56 -1589.521192 13.2183 BFGS: 784 16:10:56 -1590.243034 12.6043 BFGS: 785 16:10:56 -1590.929414 11.8965 BFGS: 786 16:10:56 -1591.572777 11.1355 BFGS: 787 16:10:56 -1592.173062 10.2952 BFGS: 788 16:10:56 -1592.724718 9.4263 BFGS: 789 16:10:57 -1593.226443 8.5136 BFGS: 790 16:10:57 -1593.675026 7.5903 BFGS: 791 16:10:57 -1594.070758 6.6221 BFGS: 792 16:10:57 -1594.411574 5.6475 BFGS: 793 16:10:57 -1594.697302 4.6472 BFGS: 794 16:10:57 -1594.925833 3.6584 BFGS: 795 16:10:57 -1595.099219 2.6452 BFGS: 796 16:10:57 -1595.216106 1.6463 BFGS: 797 16:10:57 -1595.277565 0.6338 BFGS: 798 16:10:57 -1595.287111 0.1260 BFGS: 799 16:10:57 -1595.287172 0.0777 BFGS: 800 16:10:58 -1595.287205 0.0293 BFGS: 801 16:10:58 -1595.287208 0.0185 BFGS: 802 16:10:58 -1595.287209 0.0056 BFGS: 803 16:10:58 -1595.287209 0.0018 BFGS: 804 16:10:58 -1595.287209 0.0016 BFGS: 805 16:10:58 -1595.287209 0.0004 BFGS: 806 16:10:58 -1595.287209 0.0001 BFGS: 807 16:10:59 -1595.287209 0.0000 BFGS: 808 16:10:59 -1595.287209 0.0000 BFGS: 809 16:10:59 -1595.287209 0.0000 BFGS: 810 16:10:59 -1595.287209 0.0000 BFGS: 811 16:10:59 -1595.287209 0.0000 BFGS: 812 16:10:59 -1595.287209 0.0000 BFGS: 813 16:10:59 -1595.287209 0.0000 BFGS: 814 16:10:59 -1595.287209 0.0000 BFGS: 815 16:10:59 -1595.287209 0.0000 BFGS: 816 16:11:00 -1595.287209 0.0000 BFGS: 817 16:11:00 -1595.287209 0.0000 BFGS: 818 16:11:00 -1595.287209 0.0000 BFGS: 819 16:11:00 -1595.287209 0.0000 BFGS: 820 16:11:00 -1595.287209 0.0000 Minimization converged after 820 steps. Maximum force component: 8.309687701065112e-09 eV/Angstrom Maximum stress component: 1.7046147385789736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 5.67521902e-01] [7.50000000e-01 9.21021405e-32 4.32478098e-01] [2.50000000e-01 0.00000000e+00 2.97548802e-01] [7.50000000e-01 1.30094373e-32 7.02451198e-01] [2.50000000e-01 5.00000000e-01 5.69356429e-01] [7.50000000e-01 5.00000000e-01 4.30643571e-01] [2.50000000e-01 0.00000000e+00 5.77425046e-02] [7.50000000e-01 0.00000000e+00 9.42257495e-01] [2.50000000e-01 5.00000000e-01 8.26544270e-01] [7.50000000e-01 5.00000000e-01 1.73455730e-01] [2.50000000e-01 5.00000000e-01 2.97663942e-01] [7.50000000e-01 5.00000000e-01 7.02336058e-01] [2.50000000e-01 5.00000000e-01 5.61436552e-02] [7.50000000e-01 5.00000000e-01 9.43856345e-01] [2.50000000e-01 2.54401044e-01 7.03315754e-01] [2.50000000e-01 7.45598956e-01 7.03315754e-01] [7.50000000e-01 2.54401044e-01 2.96684246e-01] [7.50000000e-01 7.45598956e-01 2.96684246e-01] [2.50000000e-01 7.48763273e-01 1.73098215e-01] [2.50000000e-01 2.51236727e-01 1.73098215e-01] [7.50000000e-01 7.48763273e-01 8.26901785e-01] [7.50000000e-01 2.51236727e-01 8.26901785e-01] [2.50000000e-01 7.47314569e-01 4.30379142e-01] [2.50000000e-01 2.52685431e-01 4.30379142e-01] [7.50000000e-01 7.47314569e-01 5.69620858e-01] [7.50000000e-01 2.52685431e-01 5.69620858e-01] [2.50000000e-01 4.51491529e-35 8.28678737e-01] [7.50000000e-01 1.17791751e-34 1.71321263e-01] [2.50000000e-01 2.47457419e-01 9.43278266e-01] [2.50000000e-01 7.52542581e-01 9.43278266e-01] [7.50000000e-01 2.47457419e-01 5.67217339e-02] [7.50000000e-01 7.52542581e-01 5.67217339e-02]] cellpar = Cell([[2.1228046542437524, -8.330309635168072e-35, 0.0], [1.763299189803499e-34, 4.242398651354376, 0.0], [0.0, 0.0, 8.406770316955706]]) forces = [[ 2.14348493e-28 -8.41146317e-63 -1.10471710e-09] [-2.14348493e-28 8.41146317e-63 1.10471710e-09] [-2.14348493e-28 8.41146317e-63 -2.96933119e-09] [ 2.14348493e-28 -8.41146317e-63 2.96933119e-09] [-2.14348493e-28 8.41146317e-63 3.96613250e-10] [ 2.14348493e-28 -8.41146317e-63 -3.96613250e-10] [-2.14348493e-28 8.41146317e-63 9.05185865e-10] [ 2.14348493e-28 -8.41146317e-63 -9.05185865e-10] [ 2.14348493e-28 -8.41146317e-63 1.79428439e-09] [-2.14348493e-28 8.41146317e-63 -1.79428439e-09] [-2.14348493e-28 8.41146317e-63 2.85068614e-09] [ 2.14348493e-28 -8.41146317e-63 -2.85068614e-09] [ 0.00000000e+00 0.00000000e+00 -6.74363774e-09] [ 0.00000000e+00 0.00000000e+00 6.74363774e-09] [ 8.22083634e-45 1.97788697e-10 -1.95705059e-09] [-8.22083634e-45 -1.97788697e-10 -1.95705059e-09] [ 8.22083634e-45 1.97788697e-10 1.95705059e-09] [-8.22083634e-45 -1.97788697e-10 1.95705059e-09] [ 1.26737187e-44 3.04922542e-10 -4.87170828e-09] [-1.26737187e-44 -3.04922542e-10 -4.87170828e-09] [ 1.26737187e-44 3.04922542e-10 4.87170828e-09] [-1.26737187e-44 -3.04922542e-10 4.87170828e-09] [ 2.14348493e-28 2.18498246e-09 -7.50465819e-10] [-2.14348493e-28 -2.18498246e-09 -7.50465819e-10] [ 2.14348493e-28 2.18498246e-09 7.50465819e-10] [-2.14348493e-28 -2.18498246e-09 7.50465819e-10] [-2.14348493e-28 -1.33866498e-29 -5.86008663e-09] [ 2.14348493e-28 2.67732995e-29 5.86008663e-09] [ 2.14348493e-28 -1.37809930e-09 -8.30968770e-09] [-2.14348493e-28 1.37809930e-09 -8.30968770e-09] [ 2.14348493e-28 -1.37809930e-09 8.30968770e-09] [-2.14348493e-28 1.37809930e-09 8.30968770e-09]] stress = [-5.59756306e-12 -1.70461474e-10 -5.77618114e-11 0.00000000e+00 0.00000000e+00 1.75189842e-31] energy per atom = -49.85272527499958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0