element(s): ['B', 'H'] AFLOW prototype label: AB3_aP16_2_2i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5487', '0.80366156', '0.5962881', '80.4992', '85.5356', '90.0278', '0.53821409', '0.86518336', '0.49004517', '0.95832191', '0.36326236', '0.52455704', '0.62748868', '0.83368584', '0.26979578', '0.8614994', '0.29545777', '0.7437271', '0.50009203', '0.71732336', '0.69557543', '0.99899926', '0.24784338', '0.33963375', '0.60830984', '0.032911325', '0.59611707', '0.89631399', '0.55399972', '0.38834277'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.53821409 0.86518336 0.49004517] [0.95832191 0.36326236 0.52455704] [0.62748868 0.83368584 0.26979578] [0.8614994 0.29545777 0.7437271 ] [0.50009203 0.71732336 0.69557543] [0.99899926 0.24784338 0.33963375] [0.60830984 0.03291132 0.59611707] [0.89631399 0.55399972 0.38834277]] spacegroup = 2 cell = [[7.5487, 0, 0], [-0.0029435234988668, 6.0665992858989, 0], [0.35037187211991, 0.74314435854323, 4.4255821598511]] ========================================= Step Time Energy fmax BFGS: 0 13:51:41 -55.735338 12.3829 BFGS: 1 13:51:42 -60.225414 12.3507 BFGS: 2 13:51:42 -63.274055 9.6824 BFGS: 3 13:51:42 -64.917326 4.1944 BFGS: 4 13:51:42 -64.463734 13.3398 BFGS: 5 13:51:42 -64.371517 14.6221 BFGS: 6 13:51:42 -64.313851 16.3268 BFGS: 7 13:51:42 -64.705104 6.5322 BFGS: 8 13:51:42 -64.085536 19.1116 BFGS: 9 13:51:42 -65.017730 7.3751 BFGS: 10 13:51:42 -64.892140 9.3125 BFGS: 11 13:51:42 -64.656972 7.2258 BFGS: 12 13:51:42 -65.067776 6.2312 BFGS: 13 13:51:42 -65.146586 4.6917 BFGS: 14 13:51:42 -65.108397 5.4113 BFGS: 15 13:51:42 -65.059618 6.0105 BFGS: 16 13:51:42 -65.124859 6.5737 BFGS: 17 13:51:42 -64.681694 9.2728 BFGS: 18 13:51:42 -65.352760 1.3412 BFGS: 19 13:51:42 -65.390987 0.5621 BFGS: 20 13:51:42 -65.396140 0.1561 BFGS: 21 13:51:42 -65.400487 0.2913 BFGS: 22 13:51:43 -65.417823 1.2068 BFGS: 23 13:51:43 -65.451921 2.4511 BFGS: 24 13:51:43 -65.487037 3.3810 BFGS: 25 13:51:43 -65.523348 4.0939 BFGS: 26 13:51:43 -65.563226 4.5684 BFGS: 27 13:51:43 -65.611771 4.7614 BFGS: 28 13:51:43 -65.673848 4.6560 BFGS: 29 13:51:44 -65.759830 4.1869 BFGS: 30 13:51:44 -65.874612 3.4246 BFGS: 31 13:51:44 -66.004211 3.2996 BFGS: 32 13:51:44 -66.155374 3.2198 BFGS: 33 13:51:44 -66.310517 3.1600 BFGS: 34 13:51:44 -66.468289 3.1612 BFGS: 35 13:51:44 -66.636213 3.1993 BFGS: 36 13:51:44 -66.813690 3.3453 BFGS: 37 13:51:44 -67.005451 3.5945 BFGS: 38 13:51:44 -67.197037 3.9606 BFGS: 39 13:51:44 -67.387835 4.3965 BFGS: 40 13:51:44 -67.577640 4.9141 BFGS: 41 13:51:44 -67.764057 5.5517 BFGS: 42 13:51:44 -67.946263 6.2202 BFGS: 43 13:51:44 -68.125467 6.9004 BFGS: 44 13:51:44 -68.293866 7.6624 BFGS: 45 13:51:44 -68.543272 8.0825 BFGS: 46 13:51:44 -68.797526 8.6800 BFGS: 47 13:51:44 -69.231520 9.4004 BFGS: 48 13:51:44 -69.947839 10.2202 BFGS: 49 13:51:44 -71.065214 11.5330 BFGS: 50 13:51:44 -72.905052 15.6364 BFGS: 51 13:51:44 -75.922632 20.5457 BFGS: 52 13:51:44 -77.923701 21.4603 BFGS: 53 13:51:44 -79.772822 12.5025 BFGS: 54 13:51:44 -81.930865 17.2109 BFGS: 55 13:51:44 -84.941518 17.8608 BFGS: 56 13:51:44 -80.783957 109.4282 BFGS: 57 13:51:44 -86.104088 17.8767 BFGS: 58 13:51:44 -86.596892 17.6257 BFGS: 59 13:51:45 -87.436685 16.5297 BFGS: 60 13:51:45 -88.210540 15.5035 BFGS: 61 13:51:45 -88.997486 17.4373 BFGS: 62 13:51:45 -89.908456 18.7115 BFGS: 63 13:51:45 -91.100940 15.6223 BFGS: 64 13:51:45 -92.494031 13.2629 BFGS: 65 13:51:45 -93.546911 9.1252 BFGS: 66 13:51:45 -94.257932 10.1352 BFGS: 67 13:51:45 -95.076984 13.6564 BFGS: 68 13:51:45 -95.883624 18.0301 BFGS: 69 13:51:45 -96.786147 26.0350 BFGS: 70 13:51:45 -97.343018 43.9855 BFGS: 71 13:51:45 -98.036405 37.0376 BFGS: 72 13:51:45 -99.162351 34.0752 BFGS: 73 13:51:45 -100.094550 33.4700 BFGS: 74 13:51:45 -101.008494 33.1633 BFGS: 75 13:51:45 -101.830986 32.6912 BFGS: 76 13:51:45 -102.701072 32.1259 BFGS: 77 13:51:45 -104.724808 33.5603 BFGS: 78 13:51:45 -106.457715 28.8445 BFGS: 79 13:51:45 -107.824844 27.5479 BFGS: 80 13:51:45 -108.872307 24.5461 BFGS: 81 13:51:45 -109.746991 24.3146 BFGS: 82 13:51:45 -110.649309 23.0537 BFGS: 83 13:51:45 -111.590975 21.2823 BFGS: 84 13:51:45 -112.659209 19.8262 BFGS: 85 13:51:45 -114.884391 18.9980 BFGS: 86 13:51:45 -118.018169 23.4538 BFGS: 87 13:51:45 -116.862404 70.1900 BFGS: 88 13:51:45 -118.856026 18.6222 BFGS: 89 13:51:45 -118.634583 35.3398 BFGS: 90 13:51:45 -120.317669 15.0449 BFGS: 91 13:51:45 -120.650412 9.9239 BFGS: 92 13:51:45 -121.156050 7.7481 BFGS: 93 13:51:45 -121.401027 6.3579 BFGS: 94 13:51:45 -121.558723 4.0521 BFGS: 95 13:51:45 -121.675942 3.0486 BFGS: 96 13:51:45 -121.757088 2.1644 BFGS: 97 13:51:45 -121.850633 2.9581 BFGS: 98 13:51:45 -121.943693 4.5633 BFGS: 99 13:51:45 -122.043550 6.1700 BFGS: 100 13:51:46 -122.150380 7.5058 BFGS: 101 13:51:46 -122.264644 8.4304 BFGS: 102 13:51:46 -122.381055 9.0392 BFGS: 103 13:51:46 -122.499122 9.2561 BFGS: 104 13:51:46 -122.614619 9.3386 BFGS: 105 13:51:46 -122.734333 8.9326 BFGS: 106 13:51:46 -122.837114 9.3064 BFGS: 107 13:51:46 -122.961106 8.1070 BFGS: 108 13:51:46 -123.061517 8.1803 BFGS: 109 13:51:46 -123.167420 7.8133 BFGS: 110 13:51:46 -123.271105 7.5455 BFGS: 111 13:51:46 -123.376400 7.2551 BFGS: 112 13:51:46 -123.482101 7.0417 BFGS: 113 13:51:46 -123.588731 6.9289 BFGS: 114 13:51:46 -123.691500 7.1664 BFGS: 115 13:51:46 -123.823169 7.9619 BFGS: 116 13:51:46 -124.040139 10.1723 BFGS: 117 13:51:46 -124.285345 10.9168 BFGS: 118 13:51:46 -124.530608 10.4062 BFGS: 119 13:51:46 -125.425670 16.2821 BFGS: 120 13:51:46 -126.412070 23.4929 BFGS: 121 13:51:46 -127.030853 24.4703 BFGS: 122 13:51:46 -127.661115 23.1689 BFGS: 123 13:51:46 -128.323441 22.6158 BFGS: 124 13:51:46 -129.151223 18.8212 BFGS: 125 13:51:46 -129.972549 10.2575 BFGS: 126 13:51:46 -130.269884 9.1320 BFGS: 127 13:51:46 -130.564186 9.0498 BFGS: 128 13:51:46 -130.810283 9.1158 BFGS: 129 13:51:46 -131.044551 7.2667 BFGS: 130 13:51:46 -131.254847 6.3094 BFGS: 131 13:51:46 -131.465803 6.3654 BFGS: 132 13:51:46 -131.682172 6.4363 BFGS: 133 13:51:46 -131.908692 6.5061 BFGS: 134 13:51:47 -132.145398 6.5628 BFGS: 135 13:51:47 -132.391047 6.6118 BFGS: 136 13:51:47 -132.643777 6.9295 BFGS: 137 13:51:47 -132.901504 7.5610 BFGS: 138 13:51:47 -133.162471 8.1880 BFGS: 139 13:51:47 -133.423764 8.8215 BFGS: 140 13:51:47 -133.682793 9.4488 BFGS: 141 13:51:47 -133.942216 10.0744 BFGS: 142 13:51:47 -134.201200 10.6909 BFGS: 143 13:51:47 -134.461688 11.2972 BFGS: 144 13:51:47 -134.721765 11.8846 BFGS: 145 13:51:47 -134.984678 12.4593 BFGS: 146 13:51:47 -135.248643 13.0097 BFGS: 147 13:51:47 -135.517557 13.5414 BFGS: 148 13:51:47 -135.788991 14.0421 BFGS: 149 13:51:47 -136.068149 14.6710 BFGS: 150 13:51:47 -136.351092 15.2321 BFGS: 151 13:51:47 -136.645462 15.9252 BFGS: 152 13:51:47 -136.942106 16.3496 BFGS: 153 13:51:47 -137.258548 17.1779 BFGS: 154 13:51:47 -137.563159 17.0810 BFGS: 155 13:51:47 -137.802653 16.5474 BFGS: 156 13:51:47 -138.149025 16.7338 BFGS: 157 13:51:47 -138.494728 16.8077 BFGS: 158 13:51:47 -138.841763 16.8399 BFGS: 159 13:51:47 -139.188620 17.2955 BFGS: 160 13:51:47 -139.534245 17.7874 BFGS: 161 13:51:47 -139.877376 18.2490 BFGS: 162 13:51:47 -140.217243 18.6878 BFGS: 163 13:51:48 -140.553791 19.1059 BFGS: 164 13:51:48 -140.886652 19.5016 BFGS: 165 13:51:48 -141.216978 19.8764 BFGS: 166 13:51:48 -141.545967 20.2218 BFGS: 167 13:51:48 -141.874947 20.5331 BFGS: 168 13:51:48 -142.207782 20.8103 BFGS: 169 13:51:48 -142.549415 21.0446 BFGS: 170 13:51:48 -142.903806 21.2240 BFGS: 171 13:51:48 -143.276548 21.3460 BFGS: 172 13:51:48 -143.671980 21.3969 BFGS: 173 13:51:48 -144.092221 21.3786 BFGS: 174 13:51:48 -144.539781 21.2933 BFGS: 175 13:51:48 -145.018752 21.1531 BFGS: 176 13:51:48 -145.532165 20.9621 BFGS: 177 13:51:48 -146.082087 20.7207 BFGS: 178 13:51:48 -146.671177 20.4367 BFGS: 179 13:51:48 -147.301450 20.1218 BFGS: 180 13:51:48 -147.975011 19.7729 BFGS: 181 13:51:48 -148.692440 19.3950 BFGS: 182 13:51:48 -149.454556 18.9931 BFGS: 183 13:51:49 -150.261192 18.5605 BFGS: 184 13:51:49 -151.111519 18.1098 BFGS: 185 13:51:49 -152.003035 17.6406 BFGS: 186 13:51:49 -152.932431 17.1536 BFGS: 187 13:51:49 -153.895451 16.6651 BFGS: 188 13:51:49 -154.887410 16.1659 BFGS: 189 13:51:49 -155.902847 15.6844 BFGS: 190 13:51:49 -156.938026 15.2291 BFGS: 191 13:51:49 -157.987667 14.8189 BFGS: 192 13:51:49 -159.048201 14.4800 BFGS: 193 13:51:49 -160.114520 14.2190 BFGS: 194 13:51:49 -161.183027 14.4570 BFGS: 195 13:51:49 -162.248792 15.5180 BFGS: 196 13:51:49 -163.310482 16.7518 BFGS: 197 13:51:49 -164.366974 18.1113 BFGS: 198 13:51:49 -165.421781 19.5454 BFGS: 199 13:51:49 -166.476238 21.0498 BFGS: 200 13:51:49 -167.542806 22.5510 BFGS: 201 13:51:49 -168.630969 24.1176 BFGS: 202 13:51:49 -169.746591 25.6868 BFGS: 203 13:51:49 -170.761648 26.5260 BFGS: 204 13:51:49 -171.928720 28.5025 BFGS: 205 13:51:50 -173.134702 30.4911 BFGS: 206 13:51:50 -174.294599 32.7106 BFGS: 207 13:51:50 -175.454044 34.9394 BFGS: 208 13:51:50 -176.614070 37.2206 BFGS: 209 13:51:50 -177.764120 39.5766 BFGS: 210 13:51:50 -178.897800 41.9295 BFGS: 211 13:51:50 -179.994575 44.4189 BFGS: 212 13:51:50 -181.051584 46.5438 BFGS: 213 13:51:50 -182.032723 49.1510 BFGS: 214 13:51:50 -182.966115 50.0806 BFGS: 215 13:51:50 -183.751218 52.5624 BFGS: 216 13:51:50 -184.458008 52.9987 BFGS: 217 13:51:50 -185.105961 54.3497 BFGS: 218 13:51:50 -185.735189 54.7988 BFGS: 219 13:51:50 -186.350806 55.7716 BFGS: 220 13:51:50 -186.962182 55.8332 BFGS: 221 13:51:50 -187.569026 56.5532 BFGS: 222 13:51:50 -188.175031 56.4462 BFGS: 223 13:51:50 -188.781115 56.6598 BFGS: 224 13:51:51 -189.387425 56.4735 BFGS: 225 13:51:51 -189.994290 56.3154 BFGS: 226 13:51:51 -190.601835 55.9527 BFGS: 227 13:51:51 -191.210034 55.5296 BFGS: 228 13:51:51 -191.819148 54.9881 BFGS: 229 13:51:51 -192.429573 54.3680 BFGS: 230 13:51:51 -193.041785 53.6590 BFGS: 231 13:51:51 -193.655955 52.8925 BFGS: 232 13:51:51 -194.274053 52.0587 BFGS: 233 13:51:51 -194.895938 51.2018 BFGS: 234 13:51:51 -195.522496 50.3333 BFGS: 235 13:51:51 -196.155600 49.4768 BFGS: 236 13:51:51 -196.795550 48.6660 BFGS: 237 13:51:51 -197.445614 47.8852 BFGS: 238 13:51:51 -198.102873 47.1849 BFGS: 239 13:51:51 -198.770851 46.5183 BFGS: 240 13:51:51 -199.443218 45.9507 BFGS: 241 13:51:52 -200.129633 45.2892 BFGS: 242 13:51:52 -200.818647 44.7327 BFGS: 243 13:51:52 -201.533619 43.7512 BFGS: 244 13:51:52 -202.234850 43.2401 BFGS: 245 13:51:52 -202.967066 41.2513 BFGS: 246 13:51:52 -203.602265 41.3893 BFGS: 247 13:51:52 -204.213476 39.4159 BFGS: 248 13:51:52 -204.774549 39.0507 BFGS: 249 13:51:52 -205.330248 38.1564 BFGS: 250 13:51:52 -205.873826 37.8444 BFGS: 251 13:51:52 -206.418275 37.4345 BFGS: 252 13:51:52 -206.957851 37.2213 BFGS: 253 13:51:52 -207.498778 36.9217 BFGS: 254 13:51:52 -208.038154 36.6071 BFGS: 255 13:51:53 -208.578828 36.1431 BFGS: 256 13:51:53 -209.119600 35.5242 BFGS: 257 13:51:53 -209.662357 34.6775 BFGS: 258 13:51:53 -210.205820 33.6128 BFGS: 259 13:51:53 -210.752870 32.3137 BFGS: 260 13:51:53 -211.300124 30.8064 BFGS: 261 13:51:53 -211.851210 29.1216 BFGS: 262 13:51:53 -212.404457 27.2894 BFGS: 263 13:51:53 -212.962348 25.3724 BFGS: 264 13:51:53 -213.521740 23.3505 BFGS: 265 13:51:53 -214.088768 21.3970 BFGS: 266 13:51:53 -214.654186 19.3024 BFGS: 267 13:51:53 -215.233158 17.5510 BFGS: 268 13:51:53 -215.804732 15.5450 BFGS: 269 13:51:54 -216.394129 14.6243 BFGS: 270 13:51:54 -216.980494 13.9133 BFGS: 271 13:51:54 -217.583198 13.2273 BFGS: 272 13:51:54 -218.191502 12.5161 BFGS: 273 13:51:54 -218.815596 11.8082 BFGS: 274 13:51:54 -219.449724 11.2390 BFGS: 275 13:51:54 -220.100361 11.5999 BFGS: 276 13:51:54 -220.762995 12.3705 BFGS: 277 13:51:54 -221.443336 12.8783 BFGS: 278 13:51:54 -222.133519 13.8717 BFGS: 279 13:51:54 -222.840843 14.2419 BFGS: 280 13:51:54 -223.554236 15.1072 BFGS: 281 13:51:54 -224.281661 15.4711 BFGS: 282 13:51:55 -225.015784 15.8975 BFGS: 283 13:51:55 -225.757443 16.2438 BFGS: 284 13:51:55 -226.502200 16.2759 BFGS: 285 13:51:55 -227.243112 16.5855 BFGS: 286 13:51:55 -227.980756 16.2258 BFGS: 287 13:51:55 -228.698278 16.6738 BFGS: 288 13:51:55 -229.408144 15.8704 BFGS: 289 13:51:55 -230.081699 16.4482 BFGS: 290 13:51:55 -230.739867 15.5791 BFGS: 291 13:51:55 -231.354475 15.9730 BFGS: 292 13:51:55 -231.945324 15.4435 BFGS: 293 13:51:55 -232.496168 15.6670 BFGS: 294 13:51:55 -233.021561 15.4437 BFGS: 295 13:51:55 -233.514556 15.6774 BFGS: 296 13:51:56 -233.986784 15.6980 BFGS: 297 13:51:56 -234.435244 16.0216 BFGS: 298 13:51:56 -234.869158 16.2438 BFGS: 299 13:51:56 -235.287056 16.7013 BFGS: 300 13:51:56 -235.696179 17.0867 BFGS: 301 13:51:56 -236.094414 17.6836 BFGS: 302 13:51:56 -236.488533 18.2013 BFGS: 303 13:51:56 -236.875074 18.9188 BFGS: 304 13:51:56 -237.260695 19.5716 BFGS: 305 13:51:56 -237.641964 20.3582 BFGS: 306 13:51:56 -238.023645 21.1522 BFGS: 307 13:51:56 -238.404260 22.0147 BFGS: 308 13:51:56 -238.785992 22.9126 BFGS: 309 13:51:57 -239.168940 23.8418 BFGS: 310 13:51:57 -239.553783 24.8253 BFGS: 311 13:51:57 -239.941470 25.8279 BFGS: 312 13:51:57 -240.331424 26.9192 BFGS: 313 13:51:57 -240.725508 27.9579 BFGS: 314 13:51:57 -241.121769 29.1418 BFGS: 315 13:51:57 -241.524756 30.1933 BFGS: 316 13:51:57 -241.928494 31.5048 BFGS: 317 13:51:57 -242.341965 32.5212 BFGS: 318 13:51:57 -242.755120 33.9298 BFGS: 319 13:51:57 -243.180467 34.9669 BFGS: 320 13:51:57 -243.607255 36.2598 BFGS: 321 13:51:57 -244.047861 37.4596 BFGS: 322 13:51:58 -244.496627 38.1721 BFGS: 323 13:51:58 -244.956989 40.2542 BFGS: 324 13:51:58 -245.438973 38.5233 BFGS: 325 13:51:58 -245.915547 42.1045 BFGS: 326 13:51:58 -246.437291 40.1836 BFGS: 327 13:51:58 -246.989682 40.7155 BFGS: 328 13:51:58 -247.616764 39.0617 BFGS: 329 13:51:58 -248.311886 37.5702 BFGS: 330 13:51:58 -249.095077 35.2328 BFGS: 331 13:51:58 -249.920264 33.1962 BFGS: 332 13:51:58 -250.746892 31.3595 BFGS: 333 13:51:59 -251.563926 30.1946 BFGS: 334 13:51:59 -252.367217 29.4334 BFGS: 335 13:51:59 -253.182608 28.8045 BFGS: 336 13:51:59 -254.036021 28.7734 BFGS: 337 13:51:59 -254.931083 30.8697 BFGS: 338 13:51:59 -255.888752 33.2177 BFGS: 339 13:51:59 -256.861701 35.1383 BFGS: 340 13:51:59 -257.830905 37.3568 BFGS: 341 13:51:59 -258.709569 37.8916 BFGS: 342 13:52:00 -259.529532 36.9702 BFGS: 343 13:52:00 -260.447967 39.9667 BFGS: 344 13:52:00 -261.307541 41.8439 BFGS: 345 13:52:00 -262.170956 44.3808 BFGS: 346 13:52:00 -263.124801 45.2043 BFGS: 347 13:52:00 -264.057821 45.3944 BFGS: 348 13:52:00 -265.005452 45.8383 BFGS: 349 13:52:00 -265.948686 50.1422 BFGS: 350 13:52:01 -266.924375 53.8567 BFGS: 351 13:52:01 -267.925820 55.1160 BFGS: 352 13:52:01 -268.952746 57.1130 BFGS: 353 13:52:01 -269.949907 58.0201 BFGS: 354 13:52:01 -270.899207 59.1508 BFGS: 355 13:52:01 -271.794729 59.6883 BFGS: 356 13:52:01 -272.677216 60.2539 BFGS: 357 13:52:02 -273.568773 60.3181 BFGS: 358 13:52:02 -274.507354 60.3818 BFGS: 359 13:52:02 -275.519383 59.8789 BFGS: 360 13:52:02 -276.648741 59.3968 BFGS: 361 13:52:02 -277.911763 57.9783 BFGS: 362 13:52:02 -279.337046 56.5309 BFGS: 363 13:52:02 -280.838872 53.2268 BFGS: 364 13:52:03 -282.431089 50.3188 BFGS: 365 13:52:03 -283.798099 44.2886 BFGS: 366 13:52:03 -285.207302 40.6862 BFGS: 367 13:52:03 -286.312739 34.1174 BFGS: 368 13:52:03 -287.389475 28.2402 BFGS: 369 13:52:04 -288.381384 23.6056 BFGS: 370 13:52:04 -289.304705 21.8363 BFGS: 371 13:52:04 -290.191780 20.7688 BFGS: 372 13:52:04 -291.069101 20.3045 BFGS: 373 13:52:04 -291.967051 22.2799 BFGS: 374 13:52:04 -292.889033 25.3714 BFGS: 375 13:52:05 -293.848138 28.4710 BFGS: 376 13:52:05 -294.835635 31.0613 BFGS: 377 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-432.553621 7.4567 BFGS: 685 13:53:41 -432.662757 6.6331 BFGS: 686 13:53:42 -432.819256 7.4215 BFGS: 687 13:53:42 -432.974272 6.7556 BFGS: 688 13:53:42 -433.160702 5.3210 BFGS: 689 13:53:43 -433.308642 5.4419 BFGS: 690 13:53:43 -433.437947 4.4168 BFGS: 691 13:53:43 -433.556294 3.2246 BFGS: 692 13:53:43 -433.627592 3.5247 BFGS: 693 13:53:44 -433.653762 3.5828 BFGS: 694 13:53:44 -433.676073 3.9521 BFGS: 695 13:53:44 -433.691196 3.8551 BFGS: 696 13:53:45 -433.707109 3.7029 BFGS: 697 13:53:45 -433.718747 3.6228 BFGS: 698 13:53:45 -433.731135 3.7459 BFGS: 699 13:53:46 -433.744434 3.8138 BFGS: 700 13:53:46 -433.762885 3.8856 BFGS: 701 13:53:46 -433.789949 3.7559 BFGS: 702 13:53:47 -433.827138 3.4949 BFGS: 703 13:53:47 -433.866897 3.2716 BFGS: 704 13:53:47 -433.908356 3.2933 BFGS: 705 13:53:47 -433.941010 2.4684 BFGS: 706 13:53:48 -433.966127 2.5704 BFGS: 707 13:53:48 -433.984660 2.6164 BFGS: 708 13:53:48 -434.008841 3.5174 BFGS: 709 13:53:49 -434.049135 4.2650 BFGS: 710 13:53:49 -434.120688 4.4495 BFGS: 711 13:53:49 -434.232111 3.2757 BFGS: 712 13:53:49 -434.353316 3.0977 BFGS: 713 13:53:50 -434.421448 2.4745 BFGS: 714 13:53:50 -434.459222 1.8484 BFGS: 715 13:53:50 -434.464894 1.0357 BFGS: 716 13:53:51 -434.467729 0.8693 BFGS: 717 13:53:51 -434.470099 0.9287 BFGS: 718 13:53:51 -434.471896 0.9846 BFGS: 719 13:53:52 -434.474244 1.3640 BFGS: 720 13:53:52 -434.477313 1.6615 BFGS: 721 13:53:52 -434.483658 1.9899 BFGS: 722 13:53:53 -434.496271 2.1666 BFGS: 723 13:53:53 -434.514882 2.2916 BFGS: 724 13:53:53 -434.533884 1.7333 BFGS: 725 13:53:53 -434.545438 0.8438 BFGS: 726 13:53:54 -434.546702 0.6324 BFGS: 727 13:53:54 -434.547251 0.4838 BFGS: 728 13:53:54 -434.547423 0.4550 BFGS: 729 13:53:55 -434.547558 0.4564 BFGS: 730 13:53:55 -434.547607 0.4600 BFGS: 731 13:53:55 -434.547699 0.4582 BFGS: 732 13:53:56 -434.547840 0.4711 BFGS: 733 13:53:56 -434.548244 0.4831 BFGS: 734 13:53:56 -434.549137 0.5093 BFGS: 735 13:53:56 -434.551213 0.5951 BFGS: 736 13:53:57 -434.554876 0.5872 BFGS: 737 13:53:57 -434.558417 0.3490 BFGS: 738 13:53:57 -434.559685 0.2306 BFGS: 739 13:53:58 -434.559958 0.1768 BFGS: 740 13:53:58 -434.559977 0.1704 BFGS: 741 13:53:58 -434.559995 0.1662 BFGS: 742 13:53:59 -434.560022 0.1605 BFGS: 743 13:53:59 -434.560076 0.1904 BFGS: 744 13:53:59 -434.560205 0.3271 BFGS: 745 13:54:00 -434.560508 0.5147 BFGS: 746 13:54:00 -434.561194 0.7289 BFGS: 747 13:54:00 -434.562476 0.8739 BFGS: 748 13:54:00 -434.563819 0.7300 BFGS: 749 13:54:01 -434.564905 0.2923 BFGS: 750 13:54:01 -434.565111 0.1189 BFGS: 751 13:54:01 -434.565131 0.1065 BFGS: 752 13:54:02 -434.565135 0.1065 BFGS: 753 13:54:02 -434.565138 0.1080 BFGS: 754 13:54:02 -434.565139 0.1091 BFGS: 755 13:54:03 -434.565142 0.1109 BFGS: 756 13:54:03 -434.565146 0.1126 BFGS: 757 13:54:03 -434.565159 0.1251 BFGS: 758 13:54:04 -434.565190 0.1475 BFGS: 759 13:54:04 -434.565272 0.1853 BFGS: 760 13:54:04 -434.565459 0.2307 BFGS: 761 13:54:04 -434.565829 0.2569 BFGS: 762 13:54:05 -434.566315 0.2055 BFGS: 763 13:54:05 -434.566636 0.0850 BFGS: 764 13:54:05 -434.566714 0.0259 BFGS: 765 13:54:06 -434.566720 0.0152 BFGS: 766 13:54:06 -434.566721 0.0135 BFGS: 767 13:54:06 -434.566721 0.0128 BFGS: 768 13:54:07 -434.566721 0.0122 BFGS: 769 13:54:07 -434.566721 0.0122 BFGS: 770 13:54:07 -434.566721 0.0121 BFGS: 771 13:54:07 -434.566722 0.0120 BFGS: 772 13:54:08 -434.566725 0.0124 BFGS: 773 13:54:08 -434.566730 0.0139 BFGS: 774 13:54:08 -434.566739 0.0154 BFGS: 775 13:54:09 -434.566747 0.0126 BFGS: 776 13:54:09 -434.566751 0.0048 BFGS: 777 13:54:09 -434.566751 0.0009 BFGS: 778 13:54:10 -434.566751 0.0002 BFGS: 779 13:54:10 -434.566751 0.0001 BFGS: 780 13:54:10 -434.566751 0.0000 BFGS: 781 13:54:11 -434.566751 0.0000 BFGS: 782 13:54:11 -434.566751 0.0000 BFGS: 783 13:54:11 -434.566751 0.0000 BFGS: 784 13:54:12 -434.566751 0.0000 BFGS: 785 13:54:12 -434.566751 0.0000 BFGS: 786 13:54:12 -434.566751 0.0000 BFGS: 787 13:54:13 -434.566751 0.0000 Minimization converged after 787 steps. Maximum force component: 1.0710567346602138e-08 eV/Angstrom Maximum stress component: 1.525630025450005e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.51768261 0.46821276 0.25048355] [0.48231739 0.53178724 0.74951645] [0.0899121 0.81134173 0.18149332] [0.9100879 0.18865827 0.81850668] [0.57016462 0.12508663 0.46519167] [0.42983538 0.87491337 0.53480833] [0.86994056 0.5525 0.50868384] [0.13005944 0.4475 0.49131616] [0.72895014 0.71568907 0.41561686] [0.27104986 0.28431093 0.58438314] [0.00437352 0.12569593 0.46494087] [0.99562648 0.87430407 0.53505913] [0.61067193 0.55165125 0.5088302 ] [0.38932807 0.44834875 0.4911698 ] [0.95515402 0.71368597 0.41436397] [0.04484598 0.28631403 0.58563603]] cellpar = Cell([[2.5446387792783027, -0.3807072913676078, 0.7689171163223346], [0.49971175120680195, 0.9880649701573775, -1.15340699778321], [1.5838558874579074, 0.28628557989024994, 4.9336908547838005]]) forces = [[-2.81179155e-09 -1.52534202e-09 5.89008086e-09] [ 2.81179155e-09 1.52534202e-09 -5.89008086e-09] [-5.70242750e-09 -8.41084242e-09 -2.93217709e-09] [ 5.70242750e-09 8.41084242e-09 2.93217709e-09] [-3.18149018e-09 -4.25889066e-10 5.85886613e-09] [ 3.18149018e-09 4.25889066e-10 -5.85886613e-09] [ 6.21841613e-09 1.07105673e-08 1.30806161e-09] [-6.21841613e-09 -1.07105673e-08 -1.30806161e-09] [ 4.07421752e-09 -4.44749688e-09 5.78334886e-09] [-4.07421752e-09 4.44749688e-09 -5.78334886e-09] [ 8.17334250e-09 -2.76675292e-10 2.50376288e-09] [-8.17334250e-09 2.76675292e-10 -2.50376288e-09] [ 8.59380243e-09 6.17510147e-10 2.15162329e-09] [-8.59380243e-09 -6.17510147e-10 -2.15162329e-09] [-3.29295345e-09 2.48172200e-09 5.16224663e-09] [ 3.29295345e-09 -2.48172200e-09 -5.16224663e-09]] stress = [-1.02925483e-10 -1.52563003e-09 -1.17515752e-10 -3.92595185e-10 -6.26615181e-10 -1.36263855e-10] energy per atom = -27.160421953527006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0