element(s): ['B', 'C'] AFLOW prototype label: AB7_hR8_160_a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.80236635] [0. 0. 0.91079565] [0. 0. 0.73917695] [0. 0. 0.55622539] [0. 0. 0.49729438] [0. 0. 0.38542177] [0. 0. 0.32475889] [0. 0. 0.97114062]] spacegroup = 160 cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]] ========================================= Step Time Energy fmax BFGS: 0 16:32:21 -401.262265 15.934033 BFGS: 1 16:32:21 -404.228422 15.117488 BFGS: 2 16:32:21 -406.704749 14.965341 BFGS: 3 16:32:21 -409.021629 14.740738 BFGS: 4 16:32:21 -411.245626 14.456047 BFGS: 5 16:32:21 -413.393033 14.148469 BFGS: 6 16:32:21 -415.452033 13.719129 BFGS: 7 16:32:22 -417.454735 13.444403 BFGS: 8 16:32:22 -419.373710 12.933036 BFGS: 9 16:32:22 -421.216671 12.731871 BFGS: 10 16:32:22 -422.990215 11.999135 BFGS: 11 16:32:23 -424.705204 11.563182 BFGS: 12 16:32:23 -426.337095 11.006217 BFGS: 13 16:32:23 -427.886803 10.427335 BFGS: 14 16:32:23 -429.345947 9.835597 BFGS: 15 16:32:24 -430.717003 9.183103 BFGS: 16 16:32:24 -431.989993 8.526881 BFGS: 17 16:32:24 -433.166496 7.821191 BFGS: 18 16:32:25 -434.241949 7.131265 BFGS: 19 16:32:25 -435.216448 6.350676 BFGS: 20 16:32:25 -436.078520 5.656232 BFGS: 21 16:32:26 -436.829128 5.015127 BFGS: 22 16:32:26 -437.468133 4.319099 BFGS: 23 16:32:26 -437.991731 3.616395 BFGS: 24 16:32:27 -438.401478 2.886338 BFGS: 25 16:32:27 -438.702730 2.197209 BFGS: 26 16:32:28 -438.905264 1.510918 BFGS: 27 16:32:28 -439.025979 0.898025 BFGS: 28 16:32:29 -439.095937 1.640856 BFGS: 29 16:32:29 -439.158788 2.360098 BFGS: 30 16:32:30 -439.238107 3.144083 BFGS: 31 16:32:30 -439.326091 3.911090 BFGS: 32 16:32:31 -439.504473 3.022957 BFGS: 33 16:32:31 -439.684736 3.144420 BFGS: 34 16:32:31 -439.897238 3.295095 BFGS: 35 16:32:32 -440.103255 3.433609 BFGS: 36 16:32:32 -440.312322 3.294219 BFGS: 37 16:32:33 -440.504235 3.052975 BFGS: 38 16:32:33 -440.797418 3.612664 BFGS: 39 16:32:34 -441.085467 4.109458 BFGS: 40 16:32:35 -441.371490 4.618521 BFGS: 41 16:32:35 -441.655140 5.174989 BFGS: 42 16:32:36 -441.919269 6.233306 BFGS: 43 16:32:36 -442.158967 8.148994 BFGS: 44 16:32:37 -442.366080 10.187478 BFGS: 45 16:32:37 -442.541353 12.303198 BFGS: 46 16:32:38 -442.703917 14.256671 BFGS: 47 16:32:38 -442.858448 16.220340 BFGS: 48 16:32:39 -443.006171 18.239917 BFGS: 49 16:32:39 -443.146321 20.040615 BFGS: 50 16:32:39 -443.282130 21.987172 BFGS: 51 16:32:40 -443.414274 24.045549 BFGS: 52 16:32:41 -443.539453 25.561979 BFGS: 53 16:32:41 -443.663147 27.677832 BFGS: 54 16:32:42 -443.782243 29.210768 BFGS: 55 16:32:42 -443.899956 31.175285 BFGS: 56 16:32:43 -444.014535 32.713092 BFGS: 57 16:32:43 -444.126124 34.622993 BFGS: 58 16:32:44 -444.234322 36.133523 BFGS: 59 16:32:44 -444.339670 37.959020 BFGS: 60 16:32:45 -444.441371 39.491435 BFGS: 61 16:32:45 -444.539997 41.214234 BFGS: 62 16:32:45 -444.634619 42.695690 BFGS: 63 16:32:46 -444.726751 44.281928 BFGS: 64 16:32:47 -444.816460 45.783229 BFGS: 65 16:32:47 -444.902956 47.330965 BFGS: 66 16:32:48 -444.986028 48.778615 BFGS: 67 16:32:48 -445.065601 50.227032 BFGS: 68 16:32:49 -445.142854 51.600974 BFGS: 69 16:32:49 -445.215748 52.972658 BFGS: 70 16:32:50 -445.285892 54.248308 BFGS: 71 16:32:50 -445.352763 55.568479 BFGS: 72 16:32:51 -445.417020 56.812934 BFGS: 73 16:32:51 -445.476899 58.064455 BFGS: 74 16:32:52 -445.535219 59.216159 BFGS: 75 16:32:52 -445.590330 60.327713 BFGS: 76 16:32:53 -445.642835 61.473750 BFGS: 77 16:32:53 -445.692844 62.439041 BFGS: 78 16:32:54 -445.740202 63.539956 BFGS: 79 16:32:54 -445.785590 64.397852 BFGS: 80 16:32:55 -445.828505 65.413425 BFGS: 81 16:32:55 -445.869912 66.200549 BFGS: 82 16:32:56 -445.909234 67.102968 BFGS: 83 16:32:56 -445.947449 67.837100 BFGS: 84 16:32:56 -445.984079 68.622796 BFGS: 85 16:32:57 -446.020007 69.310091 BFGS: 86 16:32:57 -446.055150 70.031298 BFGS: 87 16:32:58 -446.089859 70.653350 BFGS: 88 16:32:58 -446.123937 71.229894 BFGS: 89 16:32:59 -446.158230 71.808636 BFGS: 90 16:32:59 -446.192695 72.348028 BFGS: 91 16:33:00 -446.228401 72.792546 BFGS: 92 16:33:00 -446.266082 73.201325 BFGS: 93 16:33:01 -446.306776 73.547815 BFGS: 94 16:33:01 -446.351234 73.818188 BFGS: 95 16:33:01 -446.402992 74.002696 BFGS: 96 16:33:02 -446.460291 74.269512 BFGS: 97 16:33:03 -446.523620 74.492202 BFGS: 98 16:33:03 -446.580112 74.713189 BFGS: 99 16:33:03 -446.660051 74.905151 BFGS: 100 16:33:04 -446.748556 74.869592 BFGS: 101 16:33:05 -446.846517 75.116722 BFGS: 102 16:33:05 -446.951791 75.055053 BFGS: 103 16:33:05 -447.066709 75.428789 BFGS: 104 16:33:06 -447.152370 77.183221 BFGS: 105 16:33:07 -447.306246 76.975505 BFGS: 106 16:33:07 -446.243737 76.785207 BFGS: 107 16:33:08 -447.453571 75.431481 BFGS: 108 16:33:08 -447.671144 75.436592 BFGS: 109 16:33:08 -447.824764 75.727544 BFGS: 110 16:33:09 -448.386142 75.358588 BFGS: 111 16:33:09 -450.136250 76.271603 BFGS: 112 16:33:09 -453.268627 81.629416 BFGS: 113 16:33:10 -456.988005 83.202992 BFGS: 114 16:33:10 -460.391995 86.181417 BFGS: 115 16:33:11 -463.928011 88.274126 BFGS: 116 16:33:11 -467.480477 90.166862 BFGS: 117 16:33:12 -471.063263 91.477856 BFGS: 118 16:33:12 -474.649626 92.316574 BFGS: 119 16:33:12 -478.270690 92.166269 BFGS: 120 16:33:13 -481.860414 91.048627 BFGS: 121 16:33:13 -485.501591 88.442097 BFGS: 122 16:33:14 -488.992099 84.473070 BFGS: 123 16:33:15 -492.453858 78.420928 BFGS: 124 16:33:15 -495.698071 75.254440 BFGS: 125 16:33:16 -498.539534 74.703179 BFGS: 126 16:33:17 -500.885771 73.240350 BFGS: 127 16:33:17 -502.863204 68.963735 BFGS: 128 16:33:18 -504.349001 64.796740 BFGS: 129 16:33:18 -505.552233 54.397605 BFGS: 130 16:33:19 -506.311271 50.287071 BFGS: 131 16:33:19 -507.055809 40.246720 BFGS: 132 16:33:20 -507.832445 35.550011 BFGS: 133 16:33:20 -508.663310 32.523891 BFGS: 134 16:33:21 -509.463117 26.016640 BFGS: 135 16:33:21 -509.918685 26.203181 BFGS: 136 16:33:21 -509.972608 26.077841 BFGS: 137 16:33:22 -510.013876 28.425316 BFGS: 138 16:33:22 -510.027774 28.605355 BFGS: 139 16:33:23 -510.085311 29.839226 BFGS: 140 16:33:23 -510.174824 31.245047 BFGS: 141 16:33:23 -510.464617 34.141630 BFGS: 142 16:33:24 -511.163740 38.821382 BFGS: 143 16:33:24 -512.116932 43.540026 BFGS: 144 16:33:25 -513.338577 48.915718 BFGS: 145 16:33:25 -514.780631 53.561069 BFGS: 146 16:33:26 -516.400996 57.745742 BFGS: 147 16:33:26 -518.132469 61.579203 BFGS: 148 16:33:27 -519.919458 65.105138 BFGS: 149 16:33:28 -521.600480 68.517797 BFGS: 150 16:33:29 -523.096556 70.998638 BFGS: 151 16:33:29 -524.486635 73.253670 BFGS: 152 16:33:29 -525.812145 75.213468 BFGS: 153 16:33:30 -527.104514 77.038448 BFGS: 154 16:33:30 -528.376047 78.822069 BFGS: 155 16:33:31 -529.633240 80.524403 BFGS: 156 16:33:31 -530.878570 82.248851 BFGS: 157 16:33:31 -532.099598 83.902924 BFGS: 158 16:33:32 -533.315520 85.548725 BFGS: 159 16:33:32 -534.512608 87.144790 BFGS: 160 16:33:32 -535.695655 88.744797 BFGS: 161 16:33:33 -536.857621 90.267629 BFGS: 162 16:33:33 -538.002109 91.807680 BFGS: 163 16:33:34 -539.122180 93.241874 BFGS: 164 16:33:34 -540.222682 94.715179 BFGS: 165 16:33:35 -541.296789 96.028174 BFGS: 166 16:33:35 -542.361235 97.432373 BFGS: 167 16:33:35 -543.439823 98.545350 BFGS: 168 16:33:36 -545.099419 98.388435 BFGS: 169 16:33:36 -548.227838 89.274709 BFGS: 170 16:33:37 -552.877415 90.058163 BFGS: 171 16:33:37 -557.882647 88.279436 BFGS: 172 16:33:37 -562.796544 88.193977 BFGS: 173 16:33:38 -567.926316 84.847245 BFGS: 174 16:33:38 -572.999960 82.058351 BFGS: 175 16:33:39 -578.274700 77.679475 BFGS: 176 16:33:39 -583.988899 78.823467 BFGS: 177 16:33:39 -589.701292 77.409236 BFGS: 178 16:33:40 -595.307694 75.851030 BFGS: 179 16:33:40 -600.900370 74.134598 BFGS: 180 16:33:41 -606.473698 72.252174 BFGS: 181 16:33:41 -612.022076 70.232287 BFGS: 182 16:33:42 -617.544408 68.121237 BFGS: 183 16:33:42 -623.031939 65.918238 BFGS: 184 16:33:43 -628.498475 63.599398 BFGS: 185 16:33:43 -633.934221 61.228447 BFGS: 186 16:33:44 -639.342486 58.809540 BFGS: 187 16:33:44 -644.719273 56.367555 BFGS: 188 16:33:45 -650.072571 53.891696 BFGS: 189 16:33:46 -655.400208 51.412389 BFGS: 190 16:33:46 -660.704890 48.927307 BFGS: 191 16:33:46 -665.988473 46.443539 BFGS: 192 16:33:47 -671.254662 43.961945 BFGS: 193 16:33:47 -676.506936 42.397839 BFGS: 194 16:33:48 -681.751064 43.021303 BFGS: 195 16:33:48 -686.977683 43.598098 BFGS: 196 16:33:48 -692.204051 44.170397 BFGS: 197 16:33:49 -697.422376 44.737539 BFGS: 198 16:33:50 -702.610785 45.295841 BFGS: 199 16:33:51 -707.763472 45.843902 BFGS: 200 16:33:51 -712.890084 46.382061 BFGS: 201 16:33:52 -718.005699 46.989924 BFGS: 202 16:33:52 -723.112962 47.493196 BFGS: 203 16:33:53 -728.234030 48.007741 BFGS: 204 16:33:53 -733.344559 48.512386 BFGS: 205 16:33:54 -738.454900 48.999419 BFGS: 206 16:33:54 -743.568689 49.477598 BFGS: 207 16:33:55 -748.686089 49.958138 BFGS: 208 16:33:55 -753.805265 50.594167 BFGS: 209 16:33:56 -758.936359 51.230822 BFGS: 210 16:33:56 -764.077272 51.827696 BFGS: 211 16:33:56 -769.231358 52.367949 BFGS: 212 16:33:57 -774.400481 52.860750 BFGS: 213 16:33:58 -779.583529 53.327148 BFGS: 214 16:33:58 -784.783762 53.742679 BFGS: 215 16:33:59 -789.997551 54.137761 BFGS: 216 16:33:59 -795.246943 54.422511 BFGS: 217 16:33:59 -800.508487 54.705298 BFGS: 218 16:34:00 -805.802001 54.887501 BFGS: 219 16:34:00 -811.111706 55.078722 BFGS: 220 16:34:01 -816.448025 55.199713 BFGS: 221 16:34:01 -821.801346 55.315581 BFGS: 222 16:34:02 -827.179196 55.372009 BFGS: 223 16:34:02 -832.570741 55.430128 BFGS: 224 16:34:03 -837.986496 55.405126 BFGS: 225 16:34:03 -843.416346 55.386997 BFGS: 226 16:34:04 -848.863750 55.371232 BFGS: 227 16:34:04 -854.321901 55.352560 BFGS: 228 16:34:05 -859.800855 55.319162 BFGS: 229 16:34:05 -865.274839 55.212207 BFGS: 230 16:34:06 -870.750398 55.084383 BFGS: 231 16:34:07 -876.212481 54.866418 BFGS: 232 16:34:07 -881.560988 54.577628 BFGS: 233 16:34:08 -886.871558 54.221819 BFGS: 234 16:34:08 -892.070227 53.802861 BFGS: 235 16:34:09 -897.214773 53.308262 BFGS: 236 16:34:10 -902.214919 52.781089 BFGS: 237 16:34:11 -907.149190 52.304544 BFGS: 238 16:34:11 -911.919810 51.739286 BFGS: 239 16:34:12 -916.620728 51.199011 BFGS: 240 16:34:13 -921.139460 50.516729 BFGS: 241 16:34:13 -925.593833 49.912072 BFGS: 242 16:34:14 -929.831918 49.107030 BFGS: 243 16:34:14 -933.999775 48.416576 BFGS: 244 16:34:15 -937.906051 47.556220 BFGS: 245 16:34:16 -941.783570 46.835035 BFGS: 246 16:34:17 -945.338860 46.189823 BFGS: 247 16:34:17 -948.881198 45.384302 BFGS: 248 16:34:18 -952.072461 44.688276 BFGS: 249 16:34:18 -955.275753 43.802700 BFGS: 250 16:34:19 -958.146912 43.067261 BFGS: 251 16:34:20 -961.028532 42.072263 BFGS: 252 16:34:20 -963.502623 41.289912 BFGS: 253 16:34:20 -965.991087 40.275379 BFGS: 254 16:34:21 -968.103127 39.422122 BFGS: 255 16:34:22 -970.193206 38.382842 BFGS: 256 16:34:22 -971.965946 37.457768 BFGS: 257 16:34:23 -973.667861 36.378656 BFGS: 258 16:34:24 -975.116194 35.384613 BFGS: 259 16:34:24 -976.451320 34.296671 BFGS: 260 16:34:25 -977.574089 33.242164 BFGS: 261 16:34:25 -978.568390 32.122482 BFGS: 262 16:34:25 -979.383109 31.027646 BFGS: 263 16:34:26 -980.064365 29.884760 BFGS: 264 16:34:26 -980.590570 28.728484 BFGS: 265 16:34:27 -980.990313 27.601372 BFGS: 266 16:34:27 -981.253285 26.420568 BFGS: 267 16:34:27 -981.403018 25.253441 BFGS: 268 16:34:28 -981.452000 24.256831 BFGS: 269 16:34:28 -981.471264 24.035307 BFGS: 270 16:34:29 -981.610423 22.770343 BFGS: 271 16:34:30 -981.798639 23.179915 BFGS: 272 16:34:30 -982.270303 28.353476 BFGS: 273 16:34:30 -983.348345 37.083838 BFGS: 274 16:34:31 -985.466141 46.013027 BFGS: 275 16:34:31 -987.307718 51.297496 BFGS: 276 16:34:32 -989.082495 54.779328 BFGS: 277 16:34:33 -992.014484 45.006319 BFGS: 278 16:34:33 -993.463219 39.991102 BFGS: 279 16:34:34 -994.749910 34.974165 BFGS: 280 16:34:34 -995.569125 34.126245 BFGS: 281 16:34:35 -996.517199 30.297870 BFGS: 282 16:34:35 -997.249489 28.150672 BFGS: 283 16:34:36 -997.934475 27.886347 BFGS: 284 16:34:37 -998.526159 28.498981 BFGS: 285 16:34:37 -999.056207 29.093088 BFGS: 286 16:34:37 -999.520251 29.678434 BFGS: 287 16:34:38 -999.937359 30.257717 BFGS: 288 16:34:38 -1000.312589 30.798417 BFGS: 289 16:34:39 -1000.654621 31.308289 BFGS: 290 16:34:39 -1000.969817 31.796614 BFGS: 291 16:34:40 -1001.262160 32.256312 BFGS: 292 16:34:40 -1001.538037 32.678779 BFGS: 293 16:34:41 -1001.795749 33.073774 BFGS: 294 16:34:41 -1002.040211 33.422768 BFGS: 295 16:34:42 -1002.269086 33.760608 BFGS: 296 16:34:42 -1002.485233 34.034025 BFGS: 297 16:34:42 -1002.687754 34.264926 BFGS: 298 16:34:42 -1002.877145 34.458389 BFGS: 299 16:34:42 -1003.052831 34.591380 BFGS: 300 16:34:43 -1003.211813 34.684656 BFGS: 301 16:34:44 -1003.359376 34.674605 BFGS: 302 16:34:44 -1003.471796 34.690539 BFGS: 303 16:34:45 -1003.546235 39.120333 BFGS: 304 16:34:45 -1003.615114 37.954554 BFGS: 305 16:34:46 -1003.656018 37.140601 BFGS: 306 16:34:46 -1003.694222 36.640861 BFGS: 307 16:34:46 -1003.750796 36.180774 BFGS: 308 16:34:47 -1003.847265 35.640672 BFGS: 309 16:34:47 -1004.015365 35.610353 BFGS: 310 16:34:48 -1004.200397 36.426424 BFGS: 311 16:34:49 -1004.402249 36.928826 BFGS: 312 16:34:50 -1004.617055 37.244445 BFGS: 313 16:34:50 -1004.841687 37.437484 BFGS: 314 16:34:50 -1005.074116 37.543838 BFGS: 315 16:34:51 -1005.311796 37.591736 BFGS: 316 16:34:52 -1005.554465 37.584444 BFGS: 317 16:34:52 -1005.800894 37.536324 BFGS: 318 16:34:53 -1006.050125 37.453963 BFGS: 319 16:34:53 -1006.301587 37.342649 BFGS: 320 16:34:54 -1006.554800 37.206460 BFGS: 321 16:34:54 -1006.809350 37.048627 BFGS: 322 16:34:54 -1007.064870 36.871765 BFGS: 323 16:34:54 -1007.321033 36.678032 BFGS: 324 16:34:55 -1007.577545 36.469240 BFGS: 325 16:34:55 -1007.834139 36.246931 BFGS: 326 16:34:55 -1008.090988 36.027036 BFGS: 327 16:34:56 -1008.347296 35.777757 BFGS: 328 16:34:56 -1008.602944 35.521657 BFGS: 329 16:34:57 -1008.857773 35.256133 BFGS: 330 16:34:57 -1009.111624 34.982439 BFGS: 331 16:34:58 -1009.364342 34.701167 BFGS: 332 16:34:58 -1009.615785 34.412942 BFGS: 333 16:34:59 -1009.865821 34.118309 BFGS: 334 16:34:59 -1010.114330 33.817759 BFGS: 335 16:34:59 -1010.361200 33.544327 BFGS: 336 16:35:00 -1010.606331 33.264519 BFGS: 337 16:35:00 -1010.849631 32.976052 BFGS: 338 16:35:00 -1011.091014 32.679653 BFGS: 339 16:35:01 -1011.330403 32.375978 BFGS: 340 16:35:02 -1011.567728 32.065611 BFGS: 341 16:35:02 -1011.802924 31.749078 BFGS: 342 16:35:03 -1012.035932 31.426847 BFGS: 343 16:35:03 -1012.266697 31.099340 BFGS: 344 16:35:04 -1012.495168 30.766930 BFGS: 345 16:35:04 -1012.721301 30.429954 BFGS: 346 16:35:05 -1012.945051 30.088711 BFGS: 347 16:35:05 -1013.166380 29.743467 BFGS: 348 16:35:06 -1013.385251 29.394460 BFGS: 349 16:35:07 -1013.601630 29.041901 BFGS: 350 16:35:08 -1013.815488 28.685979 BFGS: 351 16:35:08 -1014.026998 28.342193 BFGS: 352 16:35:09 -1014.235857 27.977967 BFGS: 353 16:35:09 -1014.442081 27.612472 BFGS: 354 16:35:10 -1014.645658 27.243684 BFGS: 355 16:35:10 -1014.846564 26.872260 BFGS: 356 16:35:11 -1015.044780 26.498288 BFGS: 357 16:35:11 -1015.240283 26.121870 BFGS: 358 16:35:12 -1015.433053 25.743073 BFGS: 359 16:35:12 -1015.623069 25.361950 BFGS: 360 16:35:13 -1015.810313 24.978548 BFGS: 361 16:35:13 -1015.994764 24.592907 BFGS: 362 16:35:13 -1016.176404 24.205060 BFGS: 363 16:35:14 -1016.355215 23.815037 BFGS: 364 16:35:15 -1016.531177 23.422864 BFGS: 365 16:35:15 -1016.704285 23.028561 BFGS: 366 16:35:16 -1016.874476 22.631749 BFGS: 367 16:35:17 -1017.041777 22.234042 BFGS: 368 16:35:17 -1017.206167 21.834117 BFGS: 369 16:35:18 -1017.367626 21.432122 BFGS: 370 16:35:18 -1017.526134 21.027977 BFGS: 371 16:35:19 -1017.681674 20.621708 BFGS: 372 16:35:20 -1017.834227 20.213323 BFGS: 373 16:35:20 -1017.983776 19.802833 BFGS: 374 16:35:21 -1018.130303 19.390246 BFGS: 375 16:35:22 -1018.273790 18.975569 BFGS: 376 16:35:22 -1018.414219 18.558809 BFGS: 377 16:35:23 -1018.551572 18.139968 BFGS: 378 16:35:23 -1018.685831 17.719048 BFGS: 379 16:35:24 -1018.816979 17.296052 BFGS: 380 16:35:25 -1018.944998 16.870979 BFGS: 381 16:35:25 -1019.069869 16.443828 BFGS: 382 16:35:25 -1019.191575 16.014598 BFGS: 383 16:35:26 -1019.310255 15.583286 BFGS: 384 16:35:26 -1019.425679 15.172200 BFGS: 385 16:35:27 -1019.538024 14.715062 BFGS: 386 16:35:27 -1019.647088 14.289101 BFGS: 387 16:35:28 -1019.752887 13.853712 BFGS: 388 16:35:29 -1019.855462 13.421024 BFGS: 389 16:35:29 -1019.954924 12.983860 BFGS: 390 16:35:30 -1020.050946 12.547640 BFGS: 391 16:35:30 -1020.143752 12.106843 BFGS: 392 16:35:30 -1020.233252 11.664142 BFGS: 393 16:35:31 -1020.319535 11.255745 BFGS: 394 16:35:32 -1020.402690 10.795438 BFGS: 395 16:35:32 -1020.482339 10.351241 BFGS: 396 16:35:33 -1020.558565 9.891954 BFGS: 397 16:35:34 -1020.631363 9.433017 BFGS: 398 16:35:34 -1020.700709 8.966071 BFGS: 399 16:35:35 -1020.766605 8.505507 BFGS: 400 16:35:35 -1020.829024 8.052766 BFGS: 401 16:35:36 -1020.888149 7.579456 BFGS: 402 16:35:37 -1020.943732 7.111932 BFGS: 403 16:35:38 -1020.996397 6.649160 BFGS: 404 16:35:38 -1021.045524 6.220383 BFGS: 405 16:35:39 -1021.091164 5.769033 BFGS: 406 16:35:39 -1021.133310 5.313336 BFGS: 407 16:35:40 -1021.171902 4.846908 BFGS: 408 16:35:40 -1021.206918 4.377714 BFGS: 409 16:35:41 -1021.238325 3.904248 BFGS: 410 16:35:42 -1021.266095 3.435234 BFGS: 411 16:35:42 -1021.290197 2.961016 BFGS: 412 16:35:42 -1021.310605 2.481173 BFGS: 413 16:35:43 -1021.327287 1.995785 BFGS: 414 16:35:44 -1021.340217 1.504433 BFGS: 415 16:35:44 -1021.349364 1.006548 BFGS: 416 16:35:44 -1021.354697 0.500620 BFGS: 417 16:35:45 -1021.356207 0.041443 BFGS: 418 16:35:45 -1021.356208 0.035787 BFGS: 419 16:35:45 -1021.356211 0.003670 BFGS: 420 16:35:46 -1021.356211 0.000858 BFGS: 421 16:35:47 -1021.356211 0.000058 BFGS: 422 16:35:47 -1021.356211 0.000015 BFGS: 423 16:35:48 -1021.356211 0.000002 BFGS: 424 16:35:48 -1021.356211 0.000001 BFGS: 425 16:35:49 -1021.356211 0.000000 BFGS: 426 16:35:50 -1021.356211 0.000000 BFGS: 427 16:35:50 -1021.356211 0.000000 BFGS: 428 16:35:50 -1021.356211 0.000000 BFGS: 429 16:35:51 -1021.356211 0.000000 Minimization converged after 429 steps. Maximum force component: 6.5519751124437156e-09 eV/Angstrom Maximum stress component: 3.0636263780721723e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.14798368e-29 1.82469706e-30 5.81865546e-01] [6.66666667e-01 3.33333333e-01 9.15198880e-01] [3.33333333e-01 6.66666667e-01 2.48532213e-01] [4.31392604e-29 1.88552030e-29 7.04468473e-01] [6.66666667e-01 3.33333333e-01 3.78018063e-02] [3.33333333e-01 6.66666667e-01 3.71135140e-01] [3.16701839e-29 1.27728794e-29 5.35135186e-01] [6.66666667e-01 3.33333333e-01 8.68468519e-01] [3.33333333e-01 6.66666667e-01 2.01801853e-01] [2.35892706e-29 0.00000000e+00 3.33643036e-01] [6.66666667e-01 3.33333333e-01 6.66976369e-01] [3.33333333e-01 6.66666667e-01 3.09702170e-04] [2.90196927e-29 0.00000000e+00 2.89097789e-01] [6.66666667e-01 3.33333333e-01 6.22431122e-01] [3.33333333e-01 6.66666667e-01 9.55764456e-01] [1.74203927e-29 0.00000000e+00 1.64272193e-01] [6.66666667e-01 3.33333333e-01 4.97605526e-01] [3.33333333e-01 6.66666667e-01 8.30938859e-01] [7.74911196e-30 0.00000000e+00 1.19778581e-01] [6.66666667e-01 3.33333333e-01 4.53111914e-01] [3.33333333e-01 6.66666667e-01 7.86445247e-01] [3.73828876e-29 1.15564147e-29 7.48958773e-01] [6.66666667e-01 3.33333333e-01 8.22921067e-02] [3.33333333e-01 6.66666667e-01 4.15625440e-01]] cellpar = Cell([[1.4976153536784171, -5.933616645012885e-17, -3.937305211224703e-15], [-0.7488076768392086, 1.29697294138311, 3.0827558051081288e-15], [-2.3136024822055083e-14, 8.851931804895234e-15, 32.25133903752041]]) forces = [[ 4.70016728e-24 -1.79830167e-24 -6.55197511e-09] [ 4.70016636e-24 -1.79830167e-24 -6.55197511e-09] [ 4.70016426e-24 -1.79830167e-24 -6.55197511e-09] [ 2.58622805e-24 -9.89500768e-25 -3.60517065e-09] [ 2.58622805e-24 -9.89500768e-25 -3.60517065e-09] [ 2.58622805e-24 -9.89500768e-25 -3.60517065e-09] [ 5.36454903e-25 -2.05249703e-25 -7.47811652e-10] [ 5.36454903e-25 -2.05249703e-25 -7.47811652e-10] [ 5.36454903e-25 -2.05249703e-25 -7.47811652e-10] [-2.51608983e-24 9.62665615e-25 3.50739881e-09] [-2.51608983e-24 9.62665615e-25 3.50739881e-09] [-2.51608983e-24 9.62665615e-25 3.50739881e-09] [-2.03657443e-24 7.79205246e-25 2.83894843e-09] [-2.03656550e-24 7.79197971e-25 2.83894843e-09] [-2.03656603e-24 7.79201609e-25 2.83894843e-09] [-2.61174376e-24 9.99263176e-25 3.64073924e-09] [-2.61174376e-24 9.99263176e-25 3.64073924e-09] [-2.61174376e-24 9.99263176e-25 3.64073924e-09] [ 2.18905819e-24 -8.37542056e-25 -3.05152066e-09] [ 2.18905819e-24 -8.37542056e-25 -3.05152066e-09] [ 2.18905819e-24 -8.37542056e-25 -3.05152066e-09] [-2.84750356e-24 1.08946578e-24 3.96938556e-09] [-2.84750356e-24 1.08946578e-24 3.96938556e-09] [-2.84750356e-24 1.08946578e-24 3.96938556e-09]] stress = [ 6.47171917e-11 6.47171917e-11 -3.06362638e-10 1.59805716e-25 -6.10756358e-25 -2.01331792e-27] energy per atom = -42.556508784732706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0