element(s): ['B', 'H'] AFLOW prototype label: A5B9_tI28_107_ad_acd Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3608', '0.73708021', '0.22726257', '0.44663251', '0.3704014', '0.3526272', '0.828258', '0.019485044', '0.66744157', '0.043663984'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0.22726257] [0.828258 0. 0.01948504] [0. 0. 0.44663251] [0.3704014 0.3704014 0.3526272 ] [0.66744157 0. 0.04366398]] spacegroup = 107 cell = [[7.3608, 0, 0], [0, 7.3608, 0], [0, 0, 5.4255]] ========================================= Step Time Energy fmax BFGS: 0 16:39:59 -124.979932 12.056426 BFGS: 1 16:40:00 -135.473520 12.769711 BFGS: 2 16:40:00 -144.483957 11.303440 BFGS: 3 16:40:01 -149.222083 15.120368 BFGS: 4 16:40:02 -148.951246 12.988070 BFGS: 5 16:40:02 -149.348081 9.362494 BFGS: 6 16:40:03 -150.177162 2.280032 BFGS: 7 16:40:04 -150.465953 1.448555 BFGS: 8 16:40:04 -150.504351 0.379258 BFGS: 9 16:40:05 -150.532137 0.572271 BFGS: 10 16:40:05 -150.648966 2.915544 BFGS: 11 16:40:06 -150.755690 4.677431 BFGS: 12 16:40:06 -150.891517 6.048054 BFGS: 13 16:40:07 -151.086406 7.078457 BFGS: 14 16:40:07 -151.331073 7.977878 BFGS: 15 16:40:08 -151.643900 8.710377 BFGS: 16 16:40:08 -152.022179 9.393245 BFGS: 17 16:40:09 -152.460271 10.132630 BFGS: 18 16:40:09 -152.941788 11.035113 BFGS: 19 16:40:10 -153.675269 11.804501 BFGS: 20 16:40:10 -154.943459 12.277068 BFGS: 21 16:40:11 -157.006288 12.738285 BFGS: 22 16:40:11 -160.281036 13.298683 BFGS: 23 16:40:12 -165.482929 17.387140 BFGS: 24 16:40:12 -173.643743 24.534565 BFGS: 25 16:40:12 -185.448162 31.667411 BFGS: 26 16:40:13 -196.046857 13.159158 BFGS: 27 16:40:13 -196.495513 30.765786 BFGS: 28 16:40:14 -198.799025 13.727347 BFGS: 29 16:40:14 -200.383017 9.007795 BFGS: 30 16:40:15 -201.534332 6.245292 BFGS: 31 16:40:15 -202.476743 4.124836 BFGS: 32 16:40:15 -203.130667 2.410169 BFGS: 33 16:40:16 -203.559223 1.433974 BFGS: 34 16:40:17 -203.770816 1.155076 BFGS: 35 16:40:17 -203.828399 0.820032 BFGS: 36 16:40:17 -203.847438 0.880265 BFGS: 37 16:40:18 -203.876850 0.741433 BFGS: 38 16:40:18 -203.942838 1.156430 BFGS: 39 16:40:19 -204.021228 1.456857 BFGS: 40 16:40:20 -204.107386 1.719415 BFGS: 41 16:40:20 -204.199140 1.960335 BFGS: 42 16:40:20 -204.296050 2.190778 BFGS: 43 16:40:21 -204.400742 2.421285 BFGS: 44 16:40:22 -204.518437 2.761977 BFGS: 45 16:40:22 -204.656029 3.098102 BFGS: 46 16:40:23 -204.820937 3.500718 BFGS: 47 16:40:23 -205.020247 3.897615 BFGS: 48 16:40:24 -205.260169 4.299147 BFGS: 49 16:40:25 -205.545529 4.718854 BFGS: 50 16:40:25 -205.879088 5.170705 BFGS: 51 16:40:26 -206.263110 5.665003 BFGS: 52 16:40:27 -206.679179 6.217290 BFGS: 53 16:40:27 -207.131284 6.812534 BFGS: 54 16:40:28 -207.613945 7.437133 BFGS: 55 16:40:28 -208.121748 8.074029 BFGS: 56 16:40:28 -208.644349 8.707537 BFGS: 57 16:40:29 -209.213047 9.330744 BFGS: 58 16:40:30 -209.863150 9.945230 BFGS: 59 16:40:30 -210.677600 10.551425 BFGS: 60 16:40:30 -211.638099 11.112804 BFGS: 61 16:40:31 -212.782503 11.632152 BFGS: 62 16:40:31 -214.135090 12.088117 BFGS: 63 16:40:31 -215.694743 12.420156 BFGS: 64 16:40:32 -217.394272 12.461676 BFGS: 65 16:40:32 -219.058600 11.893168 BFGS: 66 16:40:33 -220.373939 10.196421 BFGS: 67 16:40:33 -220.886790 8.089924 BFGS: 68 16:40:33 -221.164767 7.740167 BFGS: 69 16:40:34 -221.454660 7.717993 BFGS: 70 16:40:34 -221.754191 7.726769 BFGS: 71 16:40:35 -222.067215 7.761421 BFGS: 72 16:40:35 -222.392793 7.811827 BFGS: 73 16:40:36 -222.729375 7.872804 BFGS: 74 16:40:36 -223.075242 7.940535 BFGS: 75 16:40:37 -223.428693 8.012257 BFGS: 76 16:40:37 -223.788009 8.085775 BFGS: 77 16:40:37 -224.151276 8.159209 BFGS: 78 16:40:38 -224.516516 8.252071 BFGS: 79 16:40:38 -224.887284 8.328179 BFGS: 80 16:40:38 -225.259100 8.395019 BFGS: 81 16:40:38 -225.632959 8.459390 BFGS: 82 16:40:39 -226.008878 8.519518 BFGS: 83 16:40:39 -226.386913 8.574888 BFGS: 84 16:40:39 -226.767113 8.624635 BFGS: 85 16:40:40 -227.149710 8.668851 BFGS: 86 16:40:40 -227.533508 8.704385 BFGS: 87 16:40:40 -227.918125 8.731813 BFGS: 88 16:40:41 -228.302806 8.749762 BFGS: 89 16:40:41 -228.686958 8.757735 BFGS: 90 16:40:41 -229.070252 8.754889 BFGS: 91 16:40:41 -229.452258 8.740305 BFGS: 92 16:40:42 -229.832503 8.713101 BFGS: 93 16:40:42 -230.210470 8.672405 BFGS: 94 16:40:42 -230.585602 8.617367 BFGS: 95 16:40:43 -230.957306 8.547165 BFGS: 96 16:40:43 -231.324956 8.461018 BFGS: 97 16:40:43 -231.687899 8.358195 BFGS: 98 16:40:43 -232.045455 8.238033 BFGS: 99 16:40:44 -232.396930 8.099939 BFGS: 100 16:40:44 -232.741614 7.943411 BFGS: 101 16:40:44 -233.078793 7.768045 BFGS: 102 16:40:44 -233.407756 7.573546 BFGS: 103 16:40:44 -233.727798 7.359737 BFGS: 104 16:40:44 -234.038230 7.126571 BFGS: 105 16:40:44 -234.338387 6.874133 BFGS: 106 16:40:44 -234.627635 6.602652 BFGS: 107 16:40:45 -234.905377 6.312498 BFGS: 108 16:40:45 -235.171064 6.004194 BFGS: 109 16:40:45 -235.424198 5.678411 BFGS: 110 16:40:45 -235.664570 5.335973 BFGS: 111 16:40:46 -235.891194 4.977639 BFGS: 112 16:40:46 -236.104393 4.603656 BFGS: 113 16:40:46 -236.303469 4.218611 BFGS: 114 16:40:46 -236.489013 3.823460 BFGS: 115 16:40:47 -236.660482 3.417602 BFGS: 116 16:40:47 -236.818279 3.003850 BFGS: 117 16:40:47 -236.962388 2.583443 BFGS: 118 16:40:48 -237.093256 2.158676 BFGS: 119 16:40:48 -237.211198 1.731582 BFGS: 120 16:40:49 -237.316836 1.304385 BFGS: 121 16:40:49 -237.410767 1.163039 BFGS: 122 16:40:50 -237.493834 1.034260 BFGS: 123 16:40:50 -237.567114 0.912544 BFGS: 124 16:40:50 -237.631533 0.837217 BFGS: 125 16:40:50 -237.688115 1.211358 BFGS: 126 16:40:50 -237.738120 1.576172 BFGS: 127 16:40:50 -237.783398 1.933927 BFGS: 128 16:40:51 -237.824439 2.285926 BFGS: 129 16:40:51 -237.862564 2.626495 BFGS: 130 16:40:52 -237.898799 2.953956 BFGS: 131 16:40:52 -237.934128 3.263798 BFGS: 132 16:40:52 -237.969230 3.564161 BFGS: 133 16:40:52 -238.004742 3.845727 BFGS: 134 16:40:52 -238.040921 4.122866 BFGS: 135 16:40:52 -238.078140 4.379417 BFGS: 136 16:40:52 -238.116325 4.637586 BFGS: 137 16:40:53 -238.155739 4.875225 BFGS: 138 16:40:53 -238.196196 5.115711 BFGS: 139 16:40:53 -238.238172 5.341330 BFGS: 140 16:40:54 -238.280907 5.567568 BFGS: 141 16:40:54 -238.324945 5.784396 BFGS: 142 16:40:55 -238.366461 6.010524 BFGS: 143 16:40:55 -238.420158 6.260940 BFGS: 144 16:40:55 -238.476646 6.552962 BFGS: 145 16:40:56 -238.536658 6.876520 BFGS: 146 16:40:57 -238.602373 7.216474 BFGS: 147 16:40:57 -238.672756 7.568684 BFGS: 148 16:40:57 -238.745796 7.932871 BFGS: 149 16:40:58 -238.820249 8.310619 BFGS: 150 16:40:58 -238.895465 8.706787 BFGS: 151 16:40:58 -238.971319 9.127702 BFGS: 152 16:40:58 -239.052942 9.559643 BFGS: 153 16:40:58 -239.128578 10.049633 BFGS: 154 16:40:58 -239.233137 10.453168 BFGS: 155 16:40:58 -239.322111 10.919652 BFGS: 156 16:40:58 -239.407648 11.428425 BFGS: 157 16:40:58 -239.494612 11.947296 BFGS: 158 16:40:58 -239.600836 12.459605 BFGS: 159 16:40:58 -239.740669 12.862164 BFGS: 160 16:40:58 -239.900231 12.768785 BFGS: 161 16:40:59 -240.025421 12.857976 BFGS: 162 16:40:59 -240.129915 12.895935 BFGS: 163 16:40:59 -240.221214 12.937957 BFGS: 164 16:40:59 -240.303841 12.980145 BFGS: 165 16:40:59 -240.381221 13.037754 BFGS: 166 16:40:59 -240.454728 13.080803 BFGS: 167 16:40:59 -240.526628 13.125765 BFGS: 168 16:40:59 -240.597635 13.173637 BFGS: 169 16:40:59 -240.668672 13.223454 BFGS: 170 16:40:59 -240.740195 13.273639 BFGS: 171 16:40:59 -240.812477 13.324735 BFGS: 172 16:40:59 -240.885734 13.377584 BFGS: 173 16:40:59 -240.960155 13.432967 BFGS: 174 16:40:59 -241.035916 13.511847 BFGS: 175 16:40:59 -241.113184 13.750037 BFGS: 176 16:40:59 -241.192123 13.986465 BFGS: 177 16:40:59 -241.272967 14.221272 BFGS: 178 16:40:59 -241.356828 14.448362 BFGS: 179 16:40:59 -241.444230 14.668816 BFGS: 180 16:41:00 -241.532986 14.862982 BFGS: 181 16:41:00 -241.624269 15.067665 BFGS: 182 16:41:00 -241.718343 15.277157 BFGS: 183 16:41:00 -241.815419 15.488568 BFGS: 184 16:41:00 -241.915696 15.697730 BFGS: 185 16:41:01 -242.019113 15.900559 BFGS: 186 16:41:01 -242.126237 16.103913 BFGS: 187 16:41:02 -242.237236 16.307709 BFGS: 188 16:41:02 -242.352295 16.511376 BFGS: 189 16:41:03 -242.471609 16.714471 BFGS: 190 16:41:04 -242.595383 16.916629 BFGS: 191 16:41:04 -242.723837 17.117515 BFGS: 192 16:41:04 -242.857203 17.316813 BFGS: 193 16:41:04 -242.995728 17.514207 BFGS: 194 16:41:05 -243.139677 17.709393 BFGS: 195 16:41:05 -243.289327 17.902067 BFGS: 196 16:41:06 -243.444976 18.091936 BFGS: 197 16:41:06 -243.606939 18.278718 BFGS: 198 16:41:06 -243.775549 18.462143 BFGS: 199 16:41:07 -243.951160 18.641956 BFGS: 200 16:41:07 -244.134147 18.817917 BFGS: 201 16:41:08 -244.325319 18.989805 BFGS: 202 16:41:08 -244.523876 19.141778 BFGS: 203 16:41:08 -244.731451 19.297921 BFGS: 204 16:41:09 -244.949676 19.449339 BFGS: 205 16:41:09 -245.178642 19.592021 BFGS: 206 16:41:09 -245.417073 19.713767 BFGS: 207 16:41:10 -245.667451 19.843345 BFGS: 208 16:41:10 -245.928098 19.955358 BFGS: 209 16:41:10 -246.201934 20.073722 BFGS: 210 16:41:11 -246.489403 20.192144 BFGS: 211 16:41:11 -246.791061 20.308169 BFGS: 212 16:41:11 -247.107567 20.420749 BFGS: 213 16:41:12 -247.439681 20.529339 BFGS: 214 16:41:12 -247.788269 20.633608 BFGS: 215 16:41:13 -248.154309 20.733346 BFGS: 216 16:41:13 -248.538897 20.828433 BFGS: 217 16:41:13 -248.943269 20.918832 BFGS: 218 16:41:14 -249.369037 21.004586 BFGS: 219 16:41:14 -249.818215 21.086005 BFGS: 220 16:41:15 -250.278021 21.156549 BFGS: 221 16:41:15 -250.748124 21.220793 BFGS: 222 16:41:15 -251.249434 21.258685 BFGS: 223 16:41:15 -251.745964 21.307504 BFGS: 224 16:41:16 -252.245111 21.345173 BFGS: 225 16:41:16 -252.759858 21.372748 BFGS: 226 16:41:17 -253.282780 21.384438 BFGS: 227 16:41:17 -253.803535 21.410784 BFGS: 228 16:41:17 -254.303005 21.451828 BFGS: 229 16:41:18 -254.789416 21.492514 BFGS: 230 16:41:18 -255.279853 21.514088 BFGS: 231 16:41:18 -255.760707 21.544780 BFGS: 232 16:41:19 -256.235518 21.577201 BFGS: 233 16:41:19 -256.719143 21.592761 BFGS: 234 16:41:20 -257.194482 21.625241 BFGS: 235 16:41:20 -257.663641 21.664687 BFGS: 236 16:41:20 -258.128415 21.708181 BFGS: 237 16:41:21 -258.590585 21.755614 BFGS: 238 16:41:21 -259.074613 21.782179 BFGS: 239 16:41:21 -259.544076 21.844603 BFGS: 240 16:41:22 -260.003690 21.921907 BFGS: 241 16:41:22 -260.457604 22.006828 BFGS: 242 16:41:23 -260.908768 22.097948 BFGS: 243 16:41:23 -261.359130 22.196153 BFGS: 244 16:41:23 -261.810043 22.302971 BFGS: 245 16:41:24 -262.273825 22.404088 BFGS: 246 16:41:24 -262.757218 22.496988 BFGS: 247 16:41:25 -263.271734 22.603920 BFGS: 248 16:41:25 -263.792528 22.747255 BFGS: 249 16:41:26 -264.282058 22.962378 BFGS: 250 16:41:26 -264.759826 23.192166 BFGS: 251 16:41:27 -265.239099 23.420295 BFGS: 252 16:41:27 -265.745352 23.630064 BFGS: 253 16:41:27 -266.254588 23.866557 BFGS: 254 16:41:27 -266.771450 24.116350 BFGS: 255 16:41:28 -267.322771 24.340553 BFGS: 256 16:41:28 -267.875839 24.614065 BFGS: 257 16:41:29 -268.435572 24.907269 BFGS: 258 16:41:29 -269.023748 25.191970 BFGS: 259 16:41:29 -269.619190 25.504834 BFGS: 260 16:41:30 -270.226709 25.829671 BFGS: 261 16:41:30 -270.850742 26.160596 BFGS: 262 16:41:30 -271.494320 26.496934 BFGS: 263 16:41:31 -272.159285 26.839766 BFGS: 264 16:41:31 -272.846854 27.190116 BFGS: 265 16:41:31 -273.558111 27.901654 BFGS: 266 16:41:32 -274.294317 28.697638 BFGS: 267 16:41:32 -275.057106 29.510837 BFGS: 268 16:41:32 -275.899082 30.416958 BFGS: 269 16:41:33 -276.746808 31.302944 BFGS: 270 16:41:33 -277.609258 32.173983 BFGS: 271 16:41:33 -278.500718 33.045891 BFGS: 272 16:41:34 -279.433537 33.930453 BFGS: 273 16:41:34 -280.417860 34.835071 BFGS: 274 16:41:35 -281.501908 35.800572 BFGS: 275 16:41:35 -282.674336 36.794279 BFGS: 276 16:41:35 -283.976921 37.824209 BFGS: 277 16:41:36 -285.367986 38.801838 BFGS: 278 16:41:36 -286.928735 39.741998 BFGS: 279 16:41:36 -288.864648 40.525941 BFGS: 280 16:41:37 -291.797849 40.485382 BFGS: 281 16:41:37 -296.152313 34.580299 BFGS: 282 16:41:37 -298.735795 33.482120 BFGS: 283 16:41:38 -300.880526 33.102258 BFGS: 284 16:41:38 -302.231106 32.112290 BFGS: 285 16:41:39 -303.450889 31.387575 BFGS: 286 16:41:39 -304.556347 30.741081 BFGS: 287 16:41:39 -305.598249 30.196239 BFGS: 288 16:41:40 -306.609264 29.734521 BFGS: 289 16:41:40 -307.599860 29.322370 BFGS: 290 16:41:40 -308.573231 28.934454 BFGS: 291 16:41:41 -309.543866 28.580554 BFGS: 292 16:41:41 -310.516030 28.247531 BFGS: 293 16:41:41 -311.492894 27.929019 BFGS: 294 16:41:41 -312.476923 27.620403 BFGS: 295 16:41:42 -313.470428 27.317458 BFGS: 296 16:41:42 -314.466460 27.012495 BFGS: 297 16:41:42 -315.475211 26.716582 BFGS: 298 16:41:42 -316.497000 26.418090 BFGS: 299 16:41:42 -317.518775 26.100736 BFGS: 300 16:41:43 -318.553359 25.790320 BFGS: 301 16:41:43 -319.598478 25.469939 BFGS: 302 16:41:43 -320.650908 25.133758 BFGS: 303 16:41:44 -321.708000 24.780695 BFGS: 304 16:41:44 -322.767932 24.411463 BFGS: 305 16:41:45 -323.829511 24.027233 BFGS: 306 16:41:45 -324.891910 23.629186 BFGS: 307 16:41:46 -325.954779 23.214893 BFGS: 308 16:41:46 -327.004919 22.780179 BFGS: 309 16:41:46 -328.061032 22.356652 BFGS: 310 16:41:47 -329.121138 21.925180 BFGS: 311 16:41:47 -330.166130 21.459674 BFGS: 312 16:41:47 -331.228404 21.044656 BFGS: 313 16:41:48 -332.289353 20.602169 BFGS: 314 16:41:48 -333.346247 20.144463 BFGS: 315 16:41:48 -334.386987 19.675430 BFGS: 316 16:41:49 -335.430585 19.428230 BFGS: 317 16:41:49 -336.475874 20.530699 BFGS: 318 16:41:50 -337.520849 21.622697 BFGS: 319 16:41:50 -338.564334 22.701117 BFGS: 320 16:41:50 -339.604776 23.763991 BFGS: 321 16:41:51 -340.642666 24.815605 BFGS: 322 16:41:51 -341.677880 25.854294 BFGS: 323 16:41:51 -342.711068 26.879662 BFGS: 324 16:41:52 -343.731766 27.862043 BFGS: 325 16:41:52 -344.755739 28.869489 BFGS: 326 16:41:52 -345.781668 29.874904 BFGS: 327 16:41:53 -346.811025 30.878302 BFGS: 328 16:41:53 -347.842511 31.874034 BFGS: 329 16:41:53 -348.859698 32.810935 BFGS: 330 16:41:54 -349.880571 33.782156 BFGS: 331 16:41:54 -350.909050 34.770906 BFGS: 332 16:41:54 -351.964715 35.823425 BFGS: 333 16:41:55 -353.058311 36.790647 BFGS: 334 16:41:55 -354.147923 37.580310 BFGS: 335 16:41:55 -355.194849 38.265773 BFGS: 336 16:41:56 -356.190338 38.900434 BFGS: 337 16:41:56 -357.146463 39.551044 BFGS: 338 16:41:56 -358.085884 40.254586 BFGS: 339 16:41:57 -359.027487 40.991760 BFGS: 340 16:41:57 -359.985646 41.752489 BFGS: 341 16:41:58 -360.960115 42.476574 BFGS: 342 16:41:58 -361.942115 43.142198 BFGS: 343 16:41:58 -362.920669 43.744945 BFGS: 344 16:41:59 -363.887478 44.294183 BFGS: 345 16:41:59 -364.838711 44.803198 BFGS: 346 16:42:00 -365.773883 45.281223 BFGS: 347 16:42:00 -366.693671 45.730190 BFGS: 348 16:42:01 -367.597964 46.145271 BFGS: 349 16:42:01 -368.484693 46.517475 BFGS: 350 16:42:01 -369.349973 46.836661 BFGS: 351 16:42:02 -370.189997 47.110709 BFGS: 352 16:42:02 -371.009222 47.390609 BFGS: 353 16:42:02 -371.833062 47.780446 BFGS: 354 16:42:03 -372.691655 48.264358 BFGS: 355 16:42:03 -373.597653 48.739952 BFGS: 356 16:42:04 -374.542028 49.116095 BFGS: 357 16:42:04 -375.508658 49.372925 BFGS: 358 16:42:04 -376.479297 49.439646 BFGS: 359 16:42:05 -377.451804 49.567150 BFGS: 360 16:42:05 -378.447130 49.727348 BFGS: 361 16:42:06 -379.456178 49.702112 BFGS: 362 16:42:06 -380.474013 49.634224 BFGS: 363 16:42:07 -381.509507 49.540607 BFGS: 364 16:42:07 -382.558382 49.293310 BFGS: 365 16:42:08 -383.616374 48.950052 BFGS: 366 16:42:08 -384.684664 48.529660 BFGS: 367 16:42:09 -385.758467 47.931464 BFGS: 368 16:42:09 -386.846548 47.313148 BFGS: 369 16:42:10 -387.938629 46.483925 BFGS: 370 16:42:10 -389.048076 45.621768 BFGS: 371 16:42:11 -390.167330 44.455581 BFGS: 372 16:42:12 -391.305130 43.320403 BFGS: 373 16:42:12 -392.453837 41.817264 BFGS: 374 16:42:13 -393.630840 40.451061 BFGS: 375 16:42:13 -394.818830 38.493879 BFGS: 376 16:42:14 -396.054268 37.018463 BFGS: 377 16:42:14 -397.293789 34.420013 BFGS: 378 16:42:14 -398.608833 33.017344 BFGS: 379 16:42:15 -399.928627 29.741090 BFGS: 380 16:42:15 -401.330673 28.081625 BFGS: 381 16:42:15 -402.751602 24.599302 BFGS: 382 16:42:16 -404.251447 22.665860 BFGS: 383 16:42:16 -405.798154 24.264958 BFGS: 384 16:42:16 -407.451525 25.393544 BFGS: 385 16:42:17 -409.190075 26.625051 BFGS: 386 16:42:17 -411.084525 27.285820 BFGS: 387 16:42:18 -413.116249 28.111929 BFGS: 388 16:42:18 -415.420225 27.939833 BFGS: 389 16:42:18 -418.010054 28.428645 BFGS: 390 16:42:19 -420.606362 26.737303 BFGS: 391 16:42:19 -423.560409 25.963918 BFGS: 392 16:42:19 -426.940463 23.068403 BFGS: 393 16:42:20 -429.428349 19.644957 BFGS: 394 16:42:20 -431.906092 17.299823 BFGS: 395 16:42:21 -434.066660 17.969498 BFGS: 396 16:42:21 -436.189509 18.763218 BFGS: 397 16:42:22 -438.177230 19.165622 BFGS: 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16:44:22 -570.622245 2.580172 BFGS: 693 16:44:23 -570.658727 2.533856 BFGS: 694 16:44:23 -570.694591 2.489181 BFGS: 695 16:44:24 -570.729859 2.445248 BFGS: 696 16:44:24 -570.764875 2.404640 BFGS: 697 16:44:25 -570.798992 2.365425 BFGS: 698 16:44:25 -570.832662 2.327222 BFGS: 699 16:44:25 -570.865859 2.290301 BFGS: 700 16:44:26 -570.898636 2.254702 BFGS: 701 16:44:26 -570.931022 2.220338 BFGS: 702 16:44:27 -570.963053 2.187146 BFGS: 703 16:44:27 -570.994759 2.155053 BFGS: 704 16:44:28 -571.026170 2.123988 BFGS: 705 16:44:28 -571.057314 2.093884 BFGS: 706 16:44:29 -571.088218 2.064676 BFGS: 707 16:44:29 -571.118953 2.058347 BFGS: 708 16:44:30 -571.150139 2.019794 BFGS: 709 16:44:31 -571.180484 1.991923 BFGS: 710 16:44:31 -571.210743 1.965662 BFGS: 711 16:44:31 -571.240978 1.951160 BFGS: 712 16:44:32 -571.271467 1.921464 BFGS: 713 16:44:32 -571.301513 1.896354 BFGS: 714 16:44:33 -571.331539 1.872152 BFGS: 715 16:44:33 -571.361514 1.848334 BFGS: 716 16:44:33 -571.391464 1.824870 BFGS: 717 16:44:34 -571.421395 1.801655 BFGS: 718 16:44:34 -571.451320 1.778667 BFGS: 719 16:44:34 -571.481248 1.755850 BFGS: 720 16:44:35 -571.511192 1.733166 BFGS: 721 16:44:35 -571.541162 1.710565 BFGS: 722 16:44:36 -571.571169 1.688004 BFGS: 723 16:44:36 -571.601221 1.665437 BFGS: 724 16:44:36 -571.631339 1.642817 BFGS: 725 16:44:37 -571.662187 1.618367 BFGS: 726 16:44:37 -571.692095 1.598819 BFGS: 727 16:44:38 -571.722465 1.575629 BFGS: 728 16:44:38 -571.753802 1.552663 BFGS: 729 16:44:38 -571.784008 1.532664 BFGS: 730 16:44:39 -571.814706 1.509187 BFGS: 731 16:44:40 -571.845432 1.483563 BFGS: 732 16:44:40 -571.876403 1.460438 BFGS: 733 16:44:41 -571.907306 1.427513 BFGS: 734 16:44:41 -571.937198 1.416365 BFGS: 735 16:44:41 -571.968501 1.390016 BFGS: 736 16:44:42 -571.999718 1.365464 BFGS: 737 16:44:42 -572.031230 1.338383 BFGS: 738 16:44:42 -572.062903 1.311365 BFGS: 739 16:44:43 -572.095308 1.282125 BFGS: 740 16:44:43 -572.127215 1.257819 BFGS: 741 16:44:44 -572.159894 1.235228 BFGS: 742 16:44:44 -572.191384 1.213688 BFGS: 743 16:44:45 -572.224015 1.182184 BFGS: 744 16:44:45 -572.256434 1.152358 BFGS: 745 16:44:45 -572.289170 1.119743 BFGS: 746 16:44:46 -572.321899 1.087181 BFGS: 747 16:44:46 -572.354829 1.065814 BFGS: 748 16:44:46 -572.389210 1.019147 BFGS: 749 16:44:47 -572.422400 0.988358 BFGS: 750 16:44:47 -572.455468 0.953723 BFGS: 751 16:44:48 -572.488797 0.916666 BFGS: 752 16:44:48 -572.522093 0.878683 BFGS: 753 16:44:48 -572.555436 0.840007 BFGS: 754 16:44:48 -572.588863 0.816643 BFGS: 755 16:44:49 -572.623507 0.763433 BFGS: 756 16:44:49 -572.657006 0.732914 BFGS: 757 16:44:49 -572.690308 0.691038 BFGS: 758 16:44:50 -572.725654 0.645973 BFGS: 759 16:44:50 -572.759057 0.613798 BFGS: 760 16:44:51 -572.795558 0.593093 BFGS: 761 16:44:51 -572.829809 0.594496 BFGS: 762 16:44:52 -572.869436 0.653669 BFGS: 763 16:44:52 -572.908456 0.713676 BFGS: 764 16:44:52 -572.963898 0.944584 BFGS: 765 16:44:53 -573.020195 1.184110 BFGS: 766 16:44:53 -573.078361 1.478519 BFGS: 767 16:44:53 -573.139779 1.723994 BFGS: 768 16:44:54 -573.207986 1.928441 BFGS: 769 16:44:54 -573.284544 2.121413 BFGS: 770 16:44:55 -573.370771 2.310243 BFGS: 771 16:44:55 -573.468832 2.483431 BFGS: 772 16:44:56 -573.581286 2.629579 BFGS: 773 16:44:56 -573.710016 2.749588 BFGS: 774 16:44:56 -573.857809 2.845452 BFGS: 775 16:44:57 -574.028957 2.914468 BFGS: 776 16:44:57 -574.227233 2.957061 BFGS: 777 16:44:57 -574.459201 2.967245 BFGS: 778 16:44:58 -574.731418 2.950125 BFGS: 779 16:44:58 -575.055207 2.907020 BFGS: 780 16:44:59 -575.446565 2.832358 BFGS: 781 16:44:59 -575.927005 2.742541 BFGS: 782 16:44:59 -576.530729 2.634504 BFGS: 783 16:44:59 -577.300194 2.761788 BFGS: 784 16:45:00 -578.301679 3.456612 BFGS: 785 16:45:00 -579.632974 4.354002 BFGS: 786 16:45:00 -581.391355 5.455787 BFGS: 787 16:45:01 -583.696679 6.679388 BFGS: 788 16:45:01 -586.565274 7.752978 BFGS: 789 16:45:01 -589.771059 8.078059 BFGS: 790 16:45:02 -592.675350 6.838696 BFGS: 791 16:45:02 -594.601180 5.700218 BFGS: 792 16:45:03 -595.320499 6.130720 BFGS: 793 16:45:03 -595.462625 5.897244 BFGS: 794 16:45:03 -595.526207 5.638507 BFGS: 795 16:45:04 -595.583520 5.322498 BFGS: 796 16:45:04 -595.636324 5.041930 BFGS: 797 16:45:05 -595.688057 4.810111 BFGS: 798 16:45:05 -595.737380 4.832963 BFGS: 799 16:45:05 -595.784967 4.763336 BFGS: 800 16:45:06 -595.830046 4.630045 BFGS: 801 16:45:07 -595.872739 4.444996 BFGS: 802 16:45:07 -595.912680 4.222669 BFGS: 803 16:45:08 -595.950009 3.969181 BFGS: 804 16:45:08 -595.984330 3.694698 BFGS: 805 16:45:09 -596.015713 3.402086 BFGS: 806 16:45:09 -596.044085 3.089452 BFGS: 807 16:45:09 -596.069361 2.761522 BFGS: 808 16:45:10 -596.091622 2.414075 BFGS: 809 16:45:10 -596.110632 2.056237 BFGS: 810 16:45:10 -596.126372 1.685527 BFGS: 811 16:45:11 -596.138723 1.300807 BFGS: 812 16:45:11 -596.147624 0.892504 BFGS: 813 16:45:12 -596.152953 0.455792 BFGS: 814 16:45:12 -596.154668 0.206290 BFGS: 815 16:45:12 -596.155329 0.218894 BFGS: 816 16:45:13 -596.156662 0.130616 BFGS: 817 16:45:13 -596.156933 0.064246 BFGS: 818 16:45:13 -596.156975 0.028905 BFGS: 819 16:45:14 -596.156981 0.025594 BFGS: 820 16:45:14 -596.156987 0.016414 BFGS: 821 16:45:14 -596.156989 0.004789 BFGS: 822 16:45:15 -596.156990 0.002668 BFGS: 823 16:45:15 -596.156990 0.001236 BFGS: 824 16:45:15 -596.156990 0.000702 BFGS: 825 16:45:16 -596.156990 0.000321 BFGS: 826 16:45:16 -596.156990 0.000125 BFGS: 827 16:45:17 -596.156990 0.000046 BFGS: 828 16:45:17 -596.156990 0.000007 BFGS: 829 16:45:18 -596.156990 0.000002 BFGS: 830 16:45:18 -596.156990 0.000001 BFGS: 831 16:45:18 -596.156990 0.000000 BFGS: 832 16:45:19 -596.156990 0.000000 Minimization converged after 832 steps. Maximum force component: 1.6281238146440534e-08 eV/Angstrom Maximum stress component: 3.3088121030340143e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[8.52371120e-29 0.00000000e+00 3.50450941e-01] [5.00000000e-01 5.00000000e-01 8.50450941e-01] [7.01274167e-01 2.79867287e-30 7.28113902e-01] [2.98725833e-01 0.00000000e+00 7.28113902e-01] [0.00000000e+00 7.01274167e-01 7.28113902e-01] [1.39573455e-28 2.98725833e-01 7.28113902e-01] [2.01274167e-01 5.00000000e-01 2.28113902e-01] [7.98725833e-01 5.00000000e-01 2.28113902e-01] [5.00000000e-01 2.01274167e-01 2.28113902e-01] [5.00000000e-01 7.98725833e-01 2.28113902e-01] [1.82629008e-28 0.00000000e+00 8.50166012e-01] [5.00000000e-01 5.00000000e-01 3.50166012e-01] [4.15823118e-01 4.15823118e-01 4.97685701e-01] [5.84176882e-01 5.84176882e-01 4.97685701e-01] [5.84176882e-01 4.15823118e-01 4.97685701e-01] [4.15823118e-01 5.84176882e-01 4.97685701e-01] [9.15823118e-01 9.15823118e-01 9.97685701e-01] [8.41768816e-02 8.41768816e-02 9.97685701e-01] [8.41768816e-02 9.15823118e-01 9.97685701e-01] [9.15823118e-01 8.41768816e-02 9.97685701e-01] [7.84871107e-01 0.00000000e+00 8.81225214e-02] [2.15128893e-01 0.00000000e+00 8.81225214e-02] [0.00000000e+00 7.84871107e-01 8.81225214e-02] [5.16837227e-29 2.15128893e-01 8.81225214e-02] [2.84871107e-01 5.00000000e-01 5.88122521e-01] [7.15128893e-01 5.00000000e-01 5.88122521e-01] [5.00000000e-01 2.84871107e-01 5.88122521e-01] [5.00000000e-01 7.15128893e-01 5.88122521e-01]] cellpar = Cell([[3.6788340210110597, -5.168788752208716e-36, -8.772536933991105e-36], [-7.302341609985894e-35, 3.6788340210109194, 5.000542364560327e-18], [-1.8311850801817928e-35, 6.414576263650549e-19, 2.9476405137833424]]) forces = [[-4.10866451e-44 1.45085893e-27 6.61367664e-09] [-4.10866451e-44 1.43925058e-27 6.61367664e-09] [ 1.62812381e-08 -4.82292773e-28 -2.21624260e-09] [-1.62812381e-08 -4.82292773e-28 -2.21624260e-09] [-3.09408076e-43 1.62812381e-08 -2.21624260e-09] [ 3.36944340e-43 -1.62812381e-08 -2.21624260e-09] [ 1.62812381e-08 -4.82292773e-28 -2.21624260e-09] [-1.62812381e-08 -4.82292773e-28 -2.21624260e-09] [-3.09408076e-43 1.62812381e-08 -2.21624260e-09] [ 3.36944340e-43 -1.62812381e-08 -2.21624260e-09] [ 6.57080583e-44 -2.25529652e-27 -1.05769612e-08] [ 6.57080583e-44 -2.25529652e-27 -1.05769612e-08] [-4.85437290e-09 -4.85437290e-09 5.89347826e-09] [ 4.85437290e-09 4.85437290e-09 5.89347826e-09] [ 4.85437290e-09 -4.85437290e-09 5.89347826e-09] [-4.85437290e-09 4.85437290e-09 5.89347826e-09] [-4.85437290e-09 -4.85437290e-09 5.89347826e-09] [ 4.85437290e-09 4.85437290e-09 5.89347826e-09] [ 4.85437290e-09 -4.85437290e-09 5.89347826e-09] [-4.85437290e-09 4.85437290e-09 5.89347826e-09] [ 4.64787562e-11 -5.90415670e-28 -2.68641989e-09] [-4.64787562e-11 -5.78807317e-28 -2.68641989e-09] [ 6.52969876e-30 4.64787562e-11 -2.68641989e-09] [ 1.45104417e-30 -4.64787562e-11 -2.68641989e-09] [ 4.64787562e-11 -5.87513582e-28 -2.68641989e-09] [-4.64787562e-11 -5.78807317e-28 -2.68641989e-09] [ 5.80417667e-30 4.64787562e-11 -2.68641989e-09] [ 1.76116352e-44 -4.64787562e-11 -2.68641989e-09]] stress = [-1.92233733e-10 -1.92233733e-10 3.30881210e-10 -3.17138879e-26 -1.81867766e-32 1.80906631e-48] energy per atom = -21.291321060445604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0