element(s): ['B', 'C'] AFLOW prototype label: AB5_oI12_44_a_b2c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7219', '0.32428547', '0.48363745', '0.47554632', '0.17512193', '0.17237041', '0.71647805', '0.66848574', '0.45813783'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.47554632] [0. 0.5 0.17512193] [0.17237041 0. 0.71647805] [0.66848574 0. 0.45813783]] spacegroup = 44 cell = [[7.7219, 0, 0], [0, 2.5041, 0], [0, 0, 3.7346]] ========================================= Step Time Energy fmax BFGS: 0 17:51:35 -194.478299 15.259147 BFGS: 1 17:51:35 -197.043688 14.185743 BFGS: 2 17:51:35 -199.079888 13.545671 BFGS: 3 17:51:35 -200.947589 12.798071 BFGS: 4 17:51:36 -202.741124 12.461838 BFGS: 5 17:51:37 -204.302139 11.557376 BFGS: 6 17:51:37 -205.831423 10.548055 BFGS: 7 17:51:38 -207.159785 9.807855 BFGS: 8 17:51:38 -208.310187 9.047899 BFGS: 9 17:51:39 -209.299708 8.351005 BFGS: 10 17:51:40 -210.127334 7.611076 BFGS: 11 17:51:41 -210.839783 6.990836 BFGS: 12 17:51:41 -211.490258 6.411752 BFGS: 13 17:51:41 -212.153239 5.908844 BFGS: 14 17:51:41 -212.772466 5.386850 BFGS: 15 17:51:42 -213.264827 4.960414 BFGS: 16 17:51:42 -214.486925 5.154957 BFGS: 17 17:51:42 -216.218234 6.242861 BFGS: 18 17:51:43 -219.925523 9.712956 BFGS: 19 17:51:43 -224.812288 11.538900 BFGS: 20 17:51:43 -230.717735 14.092507 BFGS: 21 17:51:44 -236.670997 15.632065 BFGS: 22 17:51:44 -241.838302 17.943951 BFGS: 23 17:51:44 -246.945995 21.134407 BFGS: 24 17:51:44 -251.747520 23.896054 BFGS: 25 17:51:44 -256.252255 26.297816 BFGS: 26 17:51:45 -260.431704 28.119039 BFGS: 27 17:51:46 -264.170051 29.149540 BFGS: 28 17:51:47 -267.183405 29.417943 BFGS: 29 17:51:48 -269.148646 28.559525 BFGS: 30 17:51:49 -270.600701 27.818662 BFGS: 31 17:51:49 -271.997184 27.120049 BFGS: 32 17:51:50 -273.442889 26.346716 BFGS: 33 17:51:51 -274.844844 25.483671 BFGS: 34 17:51:51 -276.036710 24.518796 BFGS: 35 17:51:52 -277.007930 23.539234 BFGS: 36 17:51:52 -277.879722 22.567234 BFGS: 37 17:51:53 -278.698167 21.545626 BFGS: 38 17:51:53 -279.474122 20.480426 BFGS: 39 17:51:54 -280.204980 19.389870 BFGS: 40 17:51:54 -280.883287 18.259051 BFGS: 41 17:51:54 -281.514210 17.058938 BFGS: 42 17:51:55 -282.105195 15.812569 BFGS: 43 17:51:55 -282.664006 14.488112 BFGS: 44 17:51:56 -283.203126 13.128898 BFGS: 45 17:51:56 -283.738861 11.880767 BFGS: 46 17:51:57 -284.290431 11.429251 BFGS: 47 17:51:57 -284.984109 11.120596 BFGS: 48 17:51:58 -286.110700 11.086426 BFGS: 49 17:51:58 -288.074004 11.707224 BFGS: 50 17:51:58 -290.407272 12.863248 BFGS: 51 17:51:59 -292.840601 12.710727 BFGS: 52 17:51:59 -294.860690 12.877145 BFGS: 53 17:51:59 -296.273510 13.467487 BFGS: 54 17:52:00 -297.137959 14.484890 BFGS: 55 17:52:00 -297.679792 14.425617 BFGS: 56 17:52:01 -298.048180 14.725331 BFGS: 57 17:52:01 -298.369913 14.693374 BFGS: 58 17:52:02 -298.681906 14.682460 BFGS: 59 17:52:02 -298.999994 14.653121 BFGS: 60 17:52:02 -299.325948 14.660112 BFGS: 61 17:52:03 -299.660023 14.717710 BFGS: 62 17:52:03 -299.991639 14.780799 BFGS: 63 17:52:04 -300.321611 14.848830 BFGS: 64 17:52:04 -300.650600 14.939326 BFGS: 65 17:52:04 -300.980316 15.051277 BFGS: 66 17:52:05 -301.312384 15.195752 BFGS: 67 17:52:05 -301.647866 15.374582 BFGS: 68 17:52:06 -301.988817 15.584068 BFGS: 69 17:52:06 -302.337552 15.830790 BFGS: 70 17:52:07 -302.696952 16.095297 BFGS: 71 17:52:07 -303.068305 16.402121 BFGS: 72 17:52:08 -303.455116 16.757828 BFGS: 73 17:52:08 -303.861804 17.196204 BFGS: 74 17:52:08 -304.295417 17.698959 BFGS: 75 17:52:08 -304.759803 18.245834 BFGS: 76 17:52:09 -305.260389 18.878827 BFGS: 77 17:52:09 -305.802603 19.596382 BFGS: 78 17:52:10 -306.393592 20.445879 BFGS: 79 17:52:10 -307.037837 21.319968 BFGS: 80 17:52:11 -307.739436 22.255870 BFGS: 81 17:52:11 -308.498531 23.251651 BFGS: 82 17:52:11 -309.320420 24.277285 BFGS: 83 17:52:12 -310.199778 25.338775 BFGS: 84 17:52:12 -311.144675 26.386744 BFGS: 85 17:52:13 -312.141759 27.471250 BFGS: 86 17:52:13 -313.213678 28.470876 BFGS: 87 17:52:14 -314.205538 29.403283 BFGS: 88 17:52:14 -315.382011 30.421450 BFGS: 89 17:52:15 -316.601729 31.396312 BFGS: 90 17:52:15 -317.872485 32.362792 BFGS: 91 17:52:16 -319.189023 33.260333 BFGS: 92 17:52:16 -320.550763 34.120327 BFGS: 93 17:52:17 -321.953698 34.910787 BFGS: 94 17:52:17 -323.396075 35.703413 BFGS: 95 17:52:17 -324.875063 36.351132 BFGS: 96 17:52:18 -326.385606 36.923544 BFGS: 97 17:52:18 -327.922987 37.389967 BFGS: 98 17:52:18 -329.485505 37.764014 BFGS: 99 17:52:19 -331.066739 37.999406 BFGS: 100 17:52:19 -332.666153 38.109842 BFGS: 101 17:52:20 -334.283819 38.037782 BFGS: 102 17:52:20 -335.915520 37.781733 BFGS: 103 17:52:21 -337.555923 37.348468 BFGS: 104 17:52:21 -339.197251 36.683101 BFGS: 105 17:52:22 -340.831870 35.740402 BFGS: 106 17:52:22 -342.364462 34.568106 BFGS: 107 17:52:23 -343.760088 33.247160 BFGS: 108 17:52:23 -345.034174 31.768854 BFGS: 109 17:52:24 -346.185862 30.209939 BFGS: 110 17:52:24 -347.231542 28.462451 BFGS: 111 17:52:25 -348.167589 26.758064 BFGS: 112 17:52:25 -349.020229 24.807539 BFGS: 113 17:52:25 -349.769390 23.107288 BFGS: 114 17:52:26 -350.458362 20.969887 BFGS: 115 17:52:26 -351.058250 19.240655 BFGS: 116 17:52:27 -351.603028 17.119896 BFGS: 117 17:52:27 -352.077202 15.265679 BFGS: 118 17:52:28 -352.495909 13.240692 BFGS: 119 17:52:28 -352.857000 11.354063 BFGS: 120 17:52:29 -353.167882 9.414719 BFGS: 121 17:52:29 -353.427100 7.588645 BFGS: 122 17:52:29 -353.637658 5.837323 BFGS: 123 17:52:30 -353.806565 5.107927 BFGS: 124 17:52:30 -353.940720 4.442467 BFGS: 125 17:52:30 -354.045484 3.825324 BFGS: 126 17:52:30 -354.126649 3.195806 BFGS: 127 17:52:31 -354.189392 2.574560 BFGS: 128 17:52:31 -354.237254 1.929442 BFGS: 129 17:52:31 -354.274154 2.454692 BFGS: 130 17:52:32 -354.303623 3.024541 BFGS: 131 17:52:32 -354.329006 3.386994 BFGS: 132 17:52:33 -354.351883 3.856742 BFGS: 133 17:52:33 -354.373834 4.693653 BFGS: 134 17:52:34 -354.397625 5.535573 BFGS: 135 17:52:34 -354.429741 6.386009 BFGS: 136 17:52:34 -354.471783 7.234117 BFGS: 137 17:52:35 -354.530613 8.068787 BFGS: 138 17:52:35 -354.609552 8.946288 BFGS: 139 17:52:36 -354.481424 16.767869 BFGS: 140 17:52:36 -354.949302 10.625782 BFGS: 141 17:52:37 -355.151395 11.457506 BFGS: 142 17:52:37 -354.095555 36.728707 BFGS: 143 17:52:38 -355.569847 12.170367 BFGS: 144 17:52:38 -355.940750 12.846825 BFGS: 145 17:52:39 -356.275423 15.307902 BFGS: 146 17:52:39 -356.834721 13.832636 BFGS: 147 17:52:40 -357.318847 14.241984 BFGS: 148 17:52:40 -357.799912 14.941724 BFGS: 149 17:52:40 -358.281669 19.942336 BFGS: 150 17:52:41 -358.769665 25.433330 BFGS: 151 17:52:41 -359.266724 31.037885 BFGS: 152 17:52:41 -359.774952 36.702114 BFGS: 153 17:52:41 -360.299884 42.412274 BFGS: 154 17:52:41 -360.846281 48.146093 BFGS: 155 17:52:41 -361.419285 53.898261 BFGS: 156 17:52:41 -362.023972 59.644180 BFGS: 157 17:52:41 -362.665583 65.359936 BFGS: 158 17:52:41 -363.348996 71.019216 BFGS: 159 17:52:41 -364.078429 76.587709 BFGS: 160 17:52:42 -364.858081 82.065078 BFGS: 161 17:52:42 -365.687917 87.380788 BFGS: 162 17:52:42 -366.566782 92.494465 BFGS: 163 17:52:43 -367.490916 97.400243 BFGS: 164 17:52:43 -368.451521 102.070891 BFGS: 165 17:52:44 -369.435538 106.487863 BFGS: 166 17:52:44 -370.425157 110.675121 BFGS: 167 17:52:44 -371.400235 114.615356 BFGS: 168 17:52:45 -372.342141 118.324644 BFGS: 169 17:52:45 -373.230865 121.796042 BFGS: 170 17:52:46 -374.054223 124.999413 BFGS: 171 17:52:46 -374.803223 127.942808 BFGS: 172 17:52:46 -375.474586 130.592909 BFGS: 173 17:52:46 -376.069929 132.927851 BFGS: 174 17:52:46 -376.594842 134.912677 BFGS: 175 17:52:47 -377.053451 136.481578 BFGS: 176 17:52:47 -377.450653 137.516947 BFGS: 177 17:52:48 -377.789792 137.975117 BFGS: 178 17:52:48 -378.078999 137.736964 BFGS: 179 17:52:49 -378.348759 136.655238 BFGS: 180 17:52:49 -378.687728 134.210781 BFGS: 181 17:52:50 -379.252029 129.735361 BFGS: 182 17:52:50 -380.036893 124.088182 BFGS: 183 17:52:50 -381.014235 117.654167 BFGS: 184 17:52:51 -382.183069 110.662061 BFGS: 185 17:52:51 -383.442848 103.530189 BFGS: 186 17:52:51 -384.818083 96.041981 BFGS: 187 17:52:52 -386.142433 88.922363 BFGS: 188 17:52:53 -387.484079 81.496369 BFGS: 189 17:52:53 -388.702252 74.525381 BFGS: 190 17:52:54 -389.817898 67.516692 BFGS: 191 17:52:54 -390.777243 60.836628 BFGS: 192 17:52:55 -391.575779 54.252305 BFGS: 193 17:52:55 -392.185933 47.952546 BFGS: 194 17:52:56 -392.607696 41.808165 BFGS: 195 17:52:56 -392.844799 35.830818 BFGS: 196 17:52:56 -392.915089 32.088037 BFGS: 197 17:52:57 -392.941099 30.574432 BFGS: 198 17:52:57 -392.980512 27.916155 BFGS: 199 17:52:58 -393.011046 26.510417 BFGS: 200 17:52:58 -393.064473 25.142128 BFGS: 201 17:52:58 -393.113693 25.151882 BFGS: 202 17:52:59 -393.169489 26.184235 BFGS: 203 17:52:59 -393.245137 27.773934 BFGS: 204 17:52:59 -393.360908 29.266104 BFGS: 205 17:53:00 -393.516626 30.124021 BFGS: 206 17:53:00 -393.717807 30.268783 BFGS: 207 17:53:01 -393.966430 29.638145 BFGS: 208 17:53:01 -394.263595 28.096467 BFGS: 209 17:53:02 -394.608577 25.370371 BFGS: 210 17:53:02 -394.990500 21.075434 BFGS: 211 17:53:03 -395.403162 13.839724 BFGS: 212 17:53:03 -395.707568 4.333289 BFGS: 213 17:53:03 -395.825997 3.580033 BFGS: 214 17:53:04 -395.933713 3.623031 BFGS: 215 17:53:04 -395.972801 4.232349 BFGS: 216 17:53:05 -395.973736 4.259488 BFGS: 217 17:53:05 -395.974242 4.236084 BFGS: 218 17:53:06 -395.974410 4.206831 BFGS: 219 17:53:06 -395.974505 4.158459 BFGS: 220 17:53:07 -395.974525 4.143870 BFGS: 221 17:53:07 -395.974558 4.104138 BFGS: 222 17:53:08 -395.974577 4.090921 BFGS: 223 17:53:08 -395.974667 4.044893 BFGS: 224 17:53:09 -395.974844 3.992705 BFGS: 225 17:53:09 -395.975329 3.905092 BFGS: 226 17:53:10 -395.976507 3.783674 BFGS: 227 17:53:10 -395.979563 3.605394 BFGS: 228 17:53:10 -395.987460 3.359234 BFGS: 229 17:53:11 -396.008571 3.906800 BFGS: 230 17:53:11 -396.068208 5.775978 BFGS: 231 17:53:11 -396.263739 9.862830 BFGS: 232 17:53:11 -396.605421 14.716823 BFGS: 233 17:53:12 -396.986335 18.933774 BFGS: 234 17:53:12 -397.418947 22.919513 BFGS: 235 17:53:13 -397.900297 26.697269 BFGS: 236 17:53:13 -398.384427 29.929053 BFGS: 237 17:53:14 -398.874705 32.658567 BFGS: 238 17:53:14 -399.357861 34.820190 BFGS: 239 17:53:14 -399.836019 36.453951 BFGS: 240 17:53:15 -400.314006 37.597681 BFGS: 241 17:53:15 -400.815830 38.311060 BFGS: 242 17:53:15 -401.444339 39.084485 BFGS: 243 17:53:15 -402.235674 39.882736 BFGS: 244 17:53:16 -403.232067 40.422354 BFGS: 245 17:53:16 -404.494381 40.818577 BFGS: 246 17:53:16 -406.095453 41.133561 BFGS: 247 17:53:16 -408.119024 41.382756 BFGS: 248 17:53:16 -410.680062 41.615630 BFGS: 249 17:53:16 -413.917517 41.873766 BFGS: 250 17:53:16 -418.013605 42.229557 BFGS: 251 17:53:16 -423.146149 42.708812 BFGS: 252 17:53:16 -429.370040 43.356795 BFGS: 253 17:53:16 -436.481901 44.181880 BFGS: 254 17:53:16 -443.071183 44.982652 BFGS: 255 17:53:16 -449.547606 45.686679 BFGS: 256 17:53:16 -455.080391 45.945468 BFGS: 257 17:53:17 -459.443450 45.464582 BFGS: 258 17:53:17 -463.324890 42.715697 BFGS: 259 17:53:17 -466.280719 41.604923 BFGS: 260 17:53:17 -469.216493 40.665425 BFGS: 261 17:53:17 -471.834231 39.119848 BFGS: 262 17:53:17 -474.156442 37.385767 BFGS: 263 17:53:17 -476.219047 36.083111 BFGS: 264 17:53:18 -477.868591 37.104066 BFGS: 265 17:53:18 -479.045006 37.726598 BFGS: 266 17:53:18 -479.730600 37.675337 BFGS: 267 17:53:18 -480.138172 37.140035 BFGS: 268 17:53:18 -480.491453 36.746729 BFGS: 269 17:53:18 -480.867778 36.484469 BFGS: 270 17:53:18 -481.291196 36.411027 BFGS: 271 17:53:19 -481.762331 36.426082 BFGS: 272 17:53:19 -482.287555 36.499798 BFGS: 273 17:53:19 -482.862237 36.631694 BFGS: 274 17:53:19 -483.486241 36.754999 BFGS: 275 17:53:19 -484.154454 36.906499 BFGS: 276 17:53:19 -484.865946 37.009529 BFGS: 277 17:53:20 -485.623030 37.163752 BFGS: 278 17:53:20 -486.425639 37.286557 BFGS: 279 17:53:21 -487.250499 37.419450 BFGS: 280 17:53:21 -488.137407 37.487831 BFGS: 281 17:53:22 -489.054057 37.500842 BFGS: 282 17:53:22 -490.019748 37.450207 BFGS: 283 17:53:23 -491.015879 37.303938 BFGS: 284 17:53:23 -492.060123 37.077448 BFGS: 285 17:53:24 -493.138976 36.986257 BFGS: 286 17:53:24 -494.268195 36.825017 BFGS: 287 17:53:24 -495.435806 36.381740 BFGS: 288 17:53:25 -496.662270 35.762721 BFGS: 289 17:53:25 -497.930632 34.646457 BFGS: 290 17:53:26 -499.281067 33.077977 BFGS: 291 17:53:26 -500.680622 30.381926 BFGS: 292 17:53:26 -502.235318 28.673103 BFGS: 293 17:53:27 -503.974358 27.275695 BFGS: 294 17:53:27 -505.480926 24.904739 BFGS: 295 17:53:28 -506.852549 22.358878 BFGS: 296 17:53:28 -508.190604 18.982760 BFGS: 297 17:53:29 -509.433913 15.294640 BFGS: 298 17:53:29 -510.517459 11.757477 BFGS: 299 17:53:29 -511.325432 9.838235 BFGS: 300 17:53:30 -511.829787 8.842264 BFGS: 301 17:53:30 -512.178290 7.289408 BFGS: 302 17:53:31 -512.360028 4.245145 BFGS: 303 17:53:31 -512.423128 2.341681 BFGS: 304 17:53:31 -512.433300 0.853707 BFGS: 305 17:53:32 -512.436838 0.314298 BFGS: 306 17:53:32 -512.437196 0.094354 BFGS: 307 17:53:33 -512.437261 0.050446 BFGS: 308 17:53:33 -512.437271 0.039152 BFGS: 309 17:53:34 -512.437274 0.027731 BFGS: 310 17:53:34 -512.437276 0.015091 BFGS: 311 17:53:34 -512.437276 0.004146 BFGS: 312 17:53:34 -512.437276 0.000782 BFGS: 313 17:53:35 -512.437276 0.000151 BFGS: 314 17:53:35 -512.437276 0.000021 BFGS: 315 17:53:36 -512.437276 0.000003 BFGS: 316 17:53:36 -512.437276 0.000000 BFGS: 317 17:53:36 -512.437276 0.000000 BFGS: 318 17:53:37 -512.437276 0.000000 BFGS: 319 17:53:37 -512.437276 0.000000 Minimization converged after 319 steps. Maximum force component: 4.217015264979321e-09 eV/Angstrom Maximum stress component: 4.084237151253272e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 1.32339187e-01] [5.00000000e-01 5.00000000e-01 6.32339187e-01] [0.00000000e+00 5.00000000e-01 8.51979275e-01] [5.00000000e-01 0.00000000e+00 3.51979275e-01] [3.21991464e-01 0.00000000e+00 8.81011013e-01] [6.78008536e-01 2.97929704e-33 8.81011013e-01] [8.21991464e-01 5.00000000e-01 3.81011013e-01] [1.78008536e-01 5.00000000e-01 3.81011013e-01] [8.27672432e-01 2.06816109e-34 6.26779775e-01] [1.72327568e-01 0.00000000e+00 6.26779775e-01] [3.27672432e-01 5.00000000e-01 1.26779775e-01] [6.72327568e-01 5.00000000e-01 1.26779775e-01]] cellpar = Cell([4.080577951645226, 1.5013723650683546, 5.042854589929666]) forces = [[ 0.00000000e+00 0.00000000e+00 5.27148390e-10] [ 0.00000000e+00 0.00000000e+00 5.27148390e-10] [ 0.00000000e+00 0.00000000e+00 7.93474342e-10] [ 0.00000000e+00 0.00000000e+00 7.93474342e-10] [-1.20661877e-09 0.00000000e+00 -6.79168573e-10] [ 1.20661877e-09 0.00000000e+00 -6.79168573e-10] [-1.20661877e-09 0.00000000e+00 -6.79168573e-10] [ 1.20661877e-09 0.00000000e+00 -6.79168573e-10] [-4.21701526e-09 0.00000000e+00 1.88499595e-11] [ 4.21701526e-09 0.00000000e+00 1.88499595e-11] [-4.21701526e-09 0.00000000e+00 1.88499595e-11] [ 4.21701526e-09 0.00000000e+00 1.88499595e-11]] stress = [1.88470818e-10 4.08423715e-10 1.29838547e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -42.703106336767284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0