element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:06:37 -205.244551 11.8945 BFGS: 1 16:06:37 -207.454507 11.8511 BFGS: 2 16:06:37 -209.585236 11.8383 BFGS: 3 16:06:37 -211.631178 11.8289 BFGS: 4 16:06:37 -213.597613 11.8193 BFGS: 5 16:06:37 -215.497650 11.8144 BFGS: 6 16:06:37 -217.347072 11.7998 BFGS: 7 16:06:37 -219.159896 11.7819 BFGS: 8 16:06:37 -220.946252 11.7608 BFGS: 9 16:06:37 -222.713267 11.7380 BFGS: 10 16:06:37 -224.466542 11.7114 BFGS: 11 16:06:37 -226.207226 11.6843 BFGS: 12 16:06:37 -227.936674 11.6502 BFGS: 13 16:06:37 -229.656620 11.6157 BFGS: 14 16:06:37 -231.367002 11.5737 BFGS: 15 16:06:37 -233.068656 11.5276 BFGS: 16 16:06:37 -234.762910 11.4859 BFGS: 17 16:06:37 -236.449026 11.4306 BFGS: 18 16:06:37 -238.125348 11.3696 BFGS: 19 16:06:37 -239.791677 11.3054 BFGS: 20 16:06:37 -241.448741 11.2491 BFGS: 21 16:06:37 -243.092780 11.1692 BFGS: 22 16:06:37 -244.725716 11.0844 BFGS: 23 16:06:37 -246.346022 10.9933 BFGS: 24 16:06:37 -247.952889 10.8956 BFGS: 25 16:06:37 -249.545553 10.7913 BFGS: 26 16:06:37 -251.123291 10.6803 BFGS: 27 16:06:37 -252.685452 10.5625 BFGS: 28 16:06:37 -254.231489 10.4381 BFGS: 29 16:06:37 -255.760994 10.3072 BFGS: 30 16:06:37 -257.273742 10.1701 BFGS: 31 16:06:37 -258.769741 10.0271 BFGS: 32 16:06:37 -260.249557 9.8849 BFGS: 33 16:06:37 -261.713659 9.7318 BFGS: 34 16:06:37 -263.163647 9.5806 BFGS: 35 16:06:37 -264.599867 9.4189 BFGS: 36 16:06:37 -266.025001 9.2564 BFGS: 37 16:06:37 -267.440372 9.0916 BFGS: 38 16:06:37 -268.848631 8.9261 BFGS: 39 16:06:38 -270.252170 8.7602 BFGS: 40 16:06:38 -271.653388 8.5941 BFGS: 41 16:06:38 -273.054206 8.4276 BFGS: 42 16:06:38 -274.456105 8.2670 BFGS: 43 16:06:38 -275.858074 8.1032 BFGS: 44 16:06:38 -277.259947 7.9249 BFGS: 45 16:06:38 -278.660807 7.7398 BFGS: 46 16:06:38 -280.061348 7.5582 BFGS: 47 16:06:38 -281.459216 7.3690 BFGS: 48 16:06:38 -282.852271 7.1721 BFGS: 49 16:06:38 -284.244533 6.9789 BFGS: 50 16:06:38 -285.632036 6.7646 BFGS: 51 16:06:38 -287.015071 6.5573 BFGS: 52 16:06:38 -288.390771 6.3204 BFGS: 53 16:06:38 -289.762873 6.1123 BFGS: 54 16:06:38 -291.130292 5.8637 BFGS: 55 16:06:38 -292.492602 5.6176 BFGS: 56 16:06:38 -293.848767 5.3535 BFGS: 57 16:06:38 -295.198181 5.0918 BFGS: 58 16:06:38 -296.538784 4.8157 BFGS: 59 16:06:38 -297.871795 4.9649 BFGS: 60 16:06:38 -299.195414 5.2439 BFGS: 61 16:06:38 -300.512141 5.5288 BFGS: 62 16:06:38 -301.821335 5.8250 BFGS: 63 16:06:38 -303.124237 6.1300 BFGS: 64 16:06:38 -304.420315 6.4461 BFGS: 65 16:06:38 -305.712312 6.7706 BFGS: 66 16:06:38 -306.996242 7.1034 BFGS: 67 16:06:38 -308.270384 7.4419 BFGS: 68 16:06:38 -309.528722 7.7897 BFGS: 69 16:06:38 -310.772498 8.1373 BFGS: 70 16:06:38 -311.979556 8.5017 BFGS: 71 16:06:38 -313.185272 8.8827 BFGS: 72 16:06:38 -314.391323 9.2791 BFGS: 73 16:06:38 -315.597797 9.6926 BFGS: 74 16:06:38 -316.805841 10.1242 BFGS: 75 16:06:38 -318.017090 10.5696 BFGS: 76 16:06:38 -319.229895 11.0319 BFGS: 77 16:06:39 -320.443947 11.5131 BFGS: 78 16:06:39 -321.660064 12.0118 BFGS: 79 16:06:39 -322.879266 12.5279 BFGS: 80 16:06:39 -324.108069 13.0642 BFGS: 81 16:06:39 -325.339391 13.6198 BFGS: 82 16:06:39 -326.573467 14.1938 BFGS: 83 16:06:39 -327.811126 14.7877 BFGS: 84 16:06:39 -329.053911 15.4075 BFGS: 85 16:06:39 -330.304665 16.0455 BFGS: 86 16:06:39 -331.562142 16.7094 BFGS: 87 16:06:39 -332.824499 17.3929 BFGS: 88 16:06:39 -334.091036 18.1007 BFGS: 89 16:06:39 -335.361054 18.8271 BFGS: 90 16:06:39 -336.635916 19.5815 BFGS: 91 16:06:39 -337.913848 20.3543 BFGS: 92 16:06:39 -339.196603 21.1606 BFGS: 93 16:06:39 -340.482502 21.9887 BFGS: 94 16:06:39 -341.772727 22.8530 BFGS: 95 16:06:39 -343.066812 23.7390 BFGS: 96 16:06:39 -344.365100 24.6648 BFGS: 97 16:06:39 -345.666722 25.6161 BFGS: 98 16:06:39 -346.971563 26.6104 BFGS: 99 16:06:39 -348.278505 27.6342 BFGS: 100 16:06:39 -349.587694 28.7075 BFGS: 101 16:06:39 -350.902559 29.8150 BFGS: 102 16:06:39 -352.217935 30.9753 BFGS: 103 16:06:39 -353.485182 32.1349 BFGS: 104 16:06:39 -354.676591 33.2839 BFGS: 105 16:06:39 -355.789124 34.3971 BFGS: 106 16:06:39 -356.827560 35.4942 BFGS: 107 16:06:39 -357.791560 36.5441 BFGS: 108 16:06:39 -358.684900 37.5752 BFGS: 109 16:06:40 -359.508406 38.5525 BFGS: 110 16:06:40 -360.270587 39.5152 BFGS: 111 16:06:40 -360.971762 40.4142 BFGS: 112 16:06:40 -361.622802 41.3085 BFGS: 113 16:06:40 -362.222106 42.1254 BFGS: 114 16:06:40 -362.779230 42.9538 BFGS: 115 16:06:40 -363.294029 43.6952 BFGS: 116 16:06:40 -363.778303 44.4694 BFGS: 117 16:06:40 -364.228904 45.1500 BFGS: 118 16:06:40 -364.656673 45.8774 BFGS: 119 16:06:40 -365.058796 46.5279 BFGS: 120 16:06:40 -365.441647 47.2110 BFGS: 121 16:06:40 -365.804883 47.8450 BFGS: 122 16:06:40 -366.154545 48.5167 BFGS: 123 16:06:40 -366.490076 49.1622 BFGS: 124 16:06:40 -366.812658 49.8522 BFGS: 125 16:06:40 -367.124058 50.5381 BFGS: 126 16:06:40 -367.425801 51.2937 BFGS: 127 16:06:40 -367.718370 52.0741 BFGS: 128 16:06:40 -368.004010 52.9767 BFGS: 129 16:06:40 -368.284241 53.9581 BFGS: 130 16:06:40 -368.560025 55.1689 BFGS: 131 16:06:40 -368.835741 56.5556 BFGS: 132 16:06:40 -369.085585 58.2801 BFGS: 133 16:06:40 -369.291741 59.7539 BFGS: 134 16:06:40 -369.481948 61.4241 BFGS: 135 16:06:40 -369.666669 62.8579 BFGS: 136 16:06:40 -369.865023 64.3871 BFGS: 137 16:06:40 -370.077544 65.7609 BFGS: 138 16:06:40 -370.316606 67.1149 BFGS: 139 16:06:41 -370.523734 68.0445 BFGS: 140 16:06:41 -370.713994 68.7279 BFGS: 141 16:06:41 -370.894500 69.2389 BFGS: 142 16:06:41 -371.068124 69.6536 BFGS: 143 16:06:41 -371.235735 69.9989 BFGS: 144 16:06:41 -371.398521 70.3035 BFGS: 145 16:06:41 -371.556977 70.5829 BFGS: 146 16:06:41 -371.711407 70.8480 BFGS: 147 16:06:41 -371.862250 71.1043 BFGS: 148 16:06:41 -372.009149 71.3606 BFGS: 149 16:06:41 -372.153234 71.6071 BFGS: 150 16:06:41 -372.293011 71.8716 BFGS: 151 16:06:41 -372.428780 72.1148 BFGS: 152 16:06:41 -372.561996 72.3411 BFGS: 153 16:06:41 -372.690554 72.5524 BFGS: 154 16:06:41 -372.815886 72.7475 BFGS: 155 16:06:41 -372.937826 72.9305 BFGS: 156 16:06:41 -373.055349 73.1044 BFGS: 157 16:06:41 -373.168757 73.2618 BFGS: 158 16:06:41 -373.278448 73.4019 BFGS: 159 16:06:41 -373.462794 73.3776 BFGS: 160 16:06:41 -373.655139 73.3258 BFGS: 161 16:06:41 -373.910816 73.1990 BFGS: 162 16:06:41 -374.226688 72.9818 BFGS: 163 16:06:41 -375.513656 70.8500 BFGS: 164 16:06:41 -377.384118 69.4260 BFGS: 165 16:06:41 -378.997958 64.8078 BFGS: 166 16:06:42 -379.659529 65.6875 BFGS: 167 16:06:42 -380.271420 65.9903 BFGS: 168 16:06:42 -380.829879 66.1024 BFGS: 169 16:06:42 -381.315034 66.1110 BFGS: 170 16:06:42 -381.748309 66.0455 BFGS: 171 16:06:42 -382.145979 65.9297 BFGS: 172 16:06:42 -382.519452 65.7714 BFGS: 173 16:06:42 -382.875918 65.5811 BFGS: 174 16:06:42 -383.220252 65.3659 BFGS: 175 16:06:42 -383.555877 65.1304 BFGS: 176 16:06:42 -383.885256 64.8786 BFGS: 177 16:06:42 -384.210202 64.6133 BFGS: 178 16:06:42 -384.532084 64.3368 BFGS: 179 16:06:42 -384.852345 64.0483 BFGS: 180 16:06:42 -385.171286 63.7561 BFGS: 181 16:06:42 -385.489787 63.4572 BFGS: 182 16:06:42 -385.808280 63.1534 BFGS: 183 16:06:42 -386.127344 62.8447 BFGS: 184 16:06:42 -386.448004 62.5308 BFGS: 185 16:06:42 -386.772044 62.2046 BFGS: 186 16:06:42 -387.100856 61.8656 BFGS: 187 16:06:42 -387.435799 61.5141 BFGS: 188 16:06:42 -387.777958 61.1521 BFGS: 189 16:06:42 -388.126089 60.7857 BFGS: 190 16:06:42 -388.481048 60.4158 BFGS: 191 16:06:42 -388.842469 60.0435 BFGS: 192 16:06:43 -389.211009 59.6700 BFGS: 193 16:06:43 -389.587381 59.2935 BFGS: 194 16:06:43 -389.971344 58.9157 BFGS: 195 16:06:43 -390.364012 58.5347 BFGS: 196 16:06:43 -390.765002 58.1530 BFGS: 197 16:06:43 -391.175091 57.7721 BFGS: 198 16:06:43 -391.595237 57.3903 BFGS: 199 16:06:43 -392.025248 57.0069 BFGS: 200 16:06:43 -392.465624 56.6223 BFGS: 201 16:06:43 -392.916875 56.2373 BFGS: 202 16:06:43 -393.379650 55.8517 BFGS: 203 16:06:43 -393.854947 55.4669 BFGS: 204 16:06:43 -394.343037 55.0831 BFGS: 205 16:06:43 -394.844654 54.6983 BFGS: 206 16:06:43 -395.360444 54.3137 BFGS: 207 16:06:43 -395.891477 53.9289 BFGS: 208 16:06:43 -396.438818 53.5476 BFGS: 209 16:06:43 -397.002816 53.1649 BFGS: 210 16:06:43 -397.584281 52.7831 BFGS: 211 16:06:43 -398.184206 52.4023 BFGS: 212 16:06:43 -398.803628 52.0229 BFGS: 213 16:06:43 -399.443937 51.6444 BFGS: 214 16:06:43 -400.106175 51.2686 BFGS: 215 16:06:43 -400.791490 50.8942 BFGS: 216 16:06:43 -401.501222 50.5224 BFGS: 217 16:06:43 -402.237580 50.1525 BFGS: 218 16:06:43 -403.003812 49.7854 BFGS: 219 16:06:43 -403.799062 49.4264 BFGS: 220 16:06:44 -404.625602 49.0695 BFGS: 221 16:06:44 -405.485295 48.7167 BFGS: 222 16:06:44 -406.380350 48.6351 BFGS: 223 16:06:44 -407.313802 48.5782 BFGS: 224 16:06:44 -408.287473 48.5283 BFGS: 225 16:06:44 -409.304211 48.4875 BFGS: 226 16:06:44 -410.367272 48.4607 BFGS: 227 16:06:44 -411.479656 48.4379 BFGS: 228 16:06:44 -412.644880 48.4215 BFGS: 229 16:06:44 -413.866842 48.4149 BFGS: 230 16:06:44 -415.149517 48.4160 BFGS: 231 16:06:44 -416.497252 48.4255 BFGS: 232 16:06:44 -417.914565 48.4425 BFGS: 233 16:06:44 -419.406205 48.4666 BFGS: 234 16:06:44 -420.977339 48.4955 BFGS: 235 16:06:44 -422.633470 48.5422 BFGS: 236 16:06:44 -424.378830 48.5836 BFGS: 237 16:06:44 -426.218632 48.6274 BFGS: 238 16:06:44 -428.156779 48.6867 BFGS: 239 16:06:44 -430.197552 48.7336 BFGS: 240 16:06:44 -432.343963 48.7791 BFGS: 241 16:06:44 -434.598350 48.8268 BFGS: 242 16:06:44 -436.959337 48.8801 BFGS: 243 16:06:44 -439.423160 48.9161 BFGS: 244 16:06:45 -441.986145 48.9465 BFGS: 245 16:06:45 -444.643710 48.9703 BFGS: 246 16:06:45 -447.385535 48.9897 BFGS: 247 16:06:45 -450.201632 49.0019 BFGS: 248 16:06:45 -453.080934 49.0156 BFGS: 249 16:06:45 -456.003777 49.0211 BFGS: 250 16:06:45 -458.955587 49.0439 BFGS: 251 16:06:45 -461.909633 49.0605 BFGS: 252 16:06:45 -464.849305 49.0838 BFGS: 253 16:06:46 -467.747963 49.0851 BFGS: 254 16:06:46 -470.589849 49.0905 BFGS: 255 16:06:46 -473.350155 49.0449 BFGS: 256 16:06:46 -476.025335 49.0266 BFGS: 257 16:06:46 -478.584281 48.9460 BFGS: 258 16:06:46 -481.030756 48.8965 BFGS: 259 16:06:46 -483.347317 48.7526 BFGS: 260 16:06:46 -485.548283 48.6552 BFGS: 261 16:06:46 -487.617949 48.4467 BFGS: 262 16:06:46 -489.580129 48.3179 BFGS: 263 16:06:46 -491.419676 48.0430 BFGS: 264 16:06:46 -493.166725 47.8905 BFGS: 265 16:06:46 -494.804586 47.5585 BFGS: 266 16:06:46 -496.366734 47.3970 BFGS: 267 16:06:47 -497.831672 47.0112 BFGS: 268 16:06:47 -499.236221 46.8222 BFGS: 269 16:06:47 -500.560821 46.4215 BFGS: 270 16:06:47 -501.834538 46.1800 BFGS: 271 16:06:47 -503.045298 45.7866 BFGS: 272 16:06:47 -504.212347 45.4966 BFGS: 273 16:06:47 -505.332195 45.1192 BFGS: 274 16:06:47 -506.417790 44.7903 BFGS: 275 16:06:47 -507.466088 44.3980 BFGS: 276 16:06:47 -508.485881 44.0548 BFGS: 277 16:06:47 -509.476492 43.6605 BFGS: 278 16:06:47 -510.443783 43.2908 BFGS: 279 16:06:47 -511.389135 42.8976 BFGS: 280 16:06:47 -512.315330 42.5125 BFGS: 281 16:06:47 -513.224197 42.1181 BFGS: 282 16:06:47 -514.118241 41.7363 BFGS: 283 16:06:47 -514.997272 41.3369 BFGS: 284 16:06:47 -515.863691 40.9496 BFGS: 285 16:06:47 -516.717947 40.5500 BFGS: 286 16:06:47 -517.561879 40.1611 BFGS: 287 16:06:47 -518.395916 39.7636 BFGS: 288 16:06:47 -519.221345 39.3742 BFGS: 289 16:06:47 -520.038518 38.9799 BFGS: 290 16:06:48 -520.848283 38.5904 BFGS: 291 16:06:48 -521.651141 38.2001 BFGS: 292 16:06:48 -522.447657 37.8136 BFGS: 293 16:06:48 -523.237648 37.4230 BFGS: 294 16:06:48 -524.021814 37.0386 BFGS: 295 16:06:48 -524.800215 36.6499 BFGS: 296 16:06:48 -525.573429 36.2682 BFGS: 297 16:06:48 -526.341384 35.8813 BFGS: 298 16:06:48 -527.104608 35.5025 BFGS: 299 16:06:48 -527.862910 35.1172 BFGS: 300 16:06:48 -528.617033 34.7412 BFGS: 301 16:06:48 -529.366810 34.3642 BFGS: 302 16:06:48 -530.112442 33.9902 BFGS: 303 16:06:48 -530.853762 33.6162 BFGS: 304 16:06:48 -531.591219 33.2545 BFGS: 305 16:06:48 -532.324229 32.8743 BFGS: 306 16:06:48 -533.053192 32.5055 BFGS: 307 16:06:48 -533.777730 32.1250 BFGS: 308 16:06:48 -534.498685 31.7704 BFGS: 309 16:06:48 -535.214742 31.3880 BFGS: 310 16:06:48 -535.927146 31.0438 BFGS: 311 16:06:48 -536.634623 30.6714 BFGS: 312 16:06:48 -537.338340 30.3174 BFGS: 313 16:06:48 -538.036844 29.9280 BFGS: 314 16:06:48 -538.731248 29.5863 BFGS: 315 16:06:48 -539.420344 29.1993 BFGS: 316 16:06:48 -540.104851 28.8433 BFGS: 317 16:06:49 -540.783645 28.4606 BFGS: 318 16:06:49 -541.457312 28.1006 BFGS: 319 16:06:49 -542.125328 27.7314 BFGS: 320 16:06:49 -542.787652 27.3691 BFGS: 321 16:06:49 -543.443889 26.9983 BFGS: 322 16:06:49 -544.094241 26.6330 BFGS: 323 16:06:49 -544.738215 26.2594 BFGS: 324 16:06:49 -545.375412 25.8904 BFGS: 325 16:06:49 -546.005513 25.5169 BFGS: 326 16:06:49 -546.628354 25.1464 BFGS: 327 16:06:49 -547.243603 24.7726 BFGS: 328 16:06:49 -547.851033 24.4008 BFGS: 329 16:06:49 -548.450316 24.0265 BFGS: 330 16:06:49 -549.041183 23.6533 BFGS: 331 16:06:49 -549.623329 23.2831 BFGS: 332 16:06:49 -550.196294 22.9080 BFGS: 333 16:06:49 -550.759954 22.5322 BFGS: 334 16:06:49 -551.313935 22.1560 BFGS: 335 16:06:49 -551.857873 21.7791 BFGS: 336 16:06:49 -552.391561 21.4125 BFGS: 337 16:06:49 -552.914805 21.0343 BFGS: 338 16:06:49 -553.426922 20.6552 BFGS: 339 16:06:49 -553.927509 20.2757 BFGS: 340 16:06:49 -554.416168 19.8952 BFGS: 341 16:06:49 -554.892497 19.5142 BFGS: 342 16:06:49 -555.356112 19.1321 BFGS: 343 16:06:49 -555.806812 18.7514 BFGS: 344 16:06:50 -556.243851 18.3655 BFGS: 345 16:06:50 -556.667049 17.9838 BFGS: 346 16:06:50 -557.075720 17.5974 BFGS: 347 16:06:50 -557.469433 17.2133 BFGS: 348 16:06:50 -557.847775 16.8256 BFGS: 349 16:06:50 -558.210267 16.4393 BFGS: 350 16:06:50 -558.556464 16.0502 BFGS: 351 16:06:50 -558.885958 15.6603 BFGS: 352 16:06:50 -559.198248 15.2718 BFGS: 353 16:06:50 -559.492878 14.8972 BFGS: 354 16:06:50 -559.769805 14.5070 BFGS: 355 16:06:50 -560.027982 14.1125 BFGS: 356 16:06:50 -560.266826 13.7199 BFGS: 357 16:06:50 -560.485899 13.3275 BFGS: 358 16:06:50 -560.684673 12.9324 BFGS: 359 16:06:50 -560.862546 12.5335 BFGS: 360 16:06:50 -561.018901 12.1354 BFGS: 361 16:06:50 -561.153202 11.8836 BFGS: 362 16:06:50 -561.264880 12.0079 BFGS: 363 16:06:50 -561.353769 12.1515 BFGS: 364 16:06:50 -561.419065 12.3190 BFGS: 365 16:06:50 -561.460131 12.5009 BFGS: 366 16:06:50 -561.477025 12.7133 BFGS: 367 16:06:50 -561.480888 12.7362 BFGS: 368 16:06:50 -561.503867 12.8728 BFGS: 369 16:06:50 -561.510174 12.8289 BFGS: 370 16:06:51 -561.512354 12.8243 BFGS: 371 16:06:51 -561.513045 12.7649 BFGS: 372 16:06:51 -561.513317 12.7507 BFGS: 373 16:06:51 -561.513360 12.7344 BFGS: 374 16:06:51 -561.513507 12.7091 BFGS: 375 16:06:51 -561.513983 12.6598 BFGS: 376 16:06:51 -561.515036 12.5970 BFGS: 377 16:06:51 -561.517789 12.5034 BFGS: 378 16:06:51 -561.524648 12.3721 BFGS: 379 16:06:51 -561.542289 12.1829 BFGS: 380 16:06:51 -561.587428 11.9131 BFGS: 381 16:06:51 -561.702931 11.5308 BFGS: 382 16:06:51 -561.992886 11.0116 BFGS: 383 16:06:51 -562.498233 10.5147 BFGS: 384 16:06:51 -563.188675 10.0247 BFGS: 385 16:06:51 -564.043067 9.4723 BFGS: 386 16:06:51 -565.057195 8.7988 BFGS: 387 16:06:51 -566.195825 7.9802 BFGS: 388 16:06:51 -567.428615 6.9857 BFGS: 389 16:06:51 -568.737222 5.7405 BFGS: 390 16:06:51 -570.022313 4.1658 BFGS: 391 16:06:51 -571.259306 1.5144 BFGS: 392 16:06:51 -571.385400 0.8996 BFGS: 393 16:06:51 -571.413060 0.5376 BFGS: 394 16:06:51 -571.425962 0.1863 BFGS: 395 16:06:51 -571.428903 0.0842 BFGS: 396 16:06:51 -571.429010 0.0671 BFGS: 397 16:06:51 -571.429031 0.0319 BFGS: 398 16:06:52 -571.429034 0.0120 BFGS: 399 16:06:52 -571.429035 0.0007 BFGS: 400 16:06:52 -571.429035 0.0005 BFGS: 401 16:06:52 -571.429035 0.0001 BFGS: 402 16:06:52 -571.429035 0.0001 BFGS: 403 16:06:52 -571.429035 0.0000 BFGS: 404 16:06:52 -571.429035 0.0000 BFGS: 405 16:06:52 -571.429035 0.0000 BFGS: 406 16:06:52 -571.429035 0.0000 BFGS: 407 16:06:52 -571.429035 0.0000 BFGS: 408 16:06:52 -571.429035 0.0000 BFGS: 409 16:06:52 -571.429035 0.0000 BFGS: 410 16:06:52 -571.429035 0.0000 Minimization converged after 410 steps. Maximum force component: 4.456546234929929e-09 eV/Angstrom Maximum stress component: 4.992431086004793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.35210107] [0.66666667 0.33333333 0.6854344 ] [0.33333333 0.66666667 0.01876773] [1. 1. 0.64789893] [0.66666667 0.33333333 0.98123227] [0.33333333 0.66666667 0.3145656 ] [0.74186398 0.7827664 0.11724827] [0.2172336 0.95909758 0.11724827] [0.04090242 0.25813602 0.11724827] [0.40853064 0.11609973 0.45058161] [0.88390027 0.29243091 0.45058161] [0.70756909 0.59146936 0.45058161] [0.07519731 0.44943307 0.78391494] [0.55056693 0.62576424 0.78391494] [0.37423576 0.92480269 0.78391494] [0.25813602 0.2172336 0.88275173] [0.7827664 0.04090242 0.88275173] [0.95909758 0.74186398 0.88275173] [0.92480269 0.55056693 0.21608506] [0.44943307 0.37423576 0.21608506] [0.62576424 0.07519731 0.21608506] [0.59146936 0.88390027 0.54941839] [0.11609973 0.70756909 0.54941839] [0.29243091 0.40853064 0.54941839]] cellpar = Cell([[5.462282875072357, 7.151612051389567e-05, 1.916818433300341e-15], [-2.7312033723133387, 4.730439974409037, 6.9863510034053234e-15], [1.8970154376375796e-15, 8.906566076657328e-15, 7.080273148225659]]) forces = [[-1.15184824e-24 -5.40831604e-24 -4.29929770e-09] [-1.15178696e-24 -5.40826296e-24 -4.29929770e-09] [-1.15183292e-24 -5.40828950e-24 -4.29929770e-09] [ 1.15189421e-24 5.40834257e-24 4.29929770e-09] [ 1.15195549e-24 5.40824970e-24 4.29929770e-09] [ 1.15195549e-24 5.40823643e-24 4.29929770e-09] [-2.55818075e-09 3.02195692e-09 -4.45654623e-09] [-1.33800109e-09 -3.72642798e-09 -4.45654623e-09] [ 3.89618184e-09 7.04471058e-10 -4.45654623e-09] [-2.55818075e-09 3.02195692e-09 -4.45654623e-09] [-1.33800109e-09 -3.72642798e-09 -4.45654623e-09] [ 3.89618184e-09 7.04471058e-10 -4.45654623e-09] [-2.55818075e-09 3.02195692e-09 -4.45654623e-09] [-1.33800109e-09 -3.72642798e-09 -4.45654623e-09] [ 3.89618184e-09 7.04471058e-10 -4.45654623e-09] [ 2.55818075e-09 -3.02195692e-09 4.45654623e-09] [ 1.33800109e-09 3.72642798e-09 4.45654623e-09] [-3.89618184e-09 -7.04471058e-10 4.45654623e-09] [ 2.55818075e-09 -3.02195692e-09 4.45654623e-09] [ 1.33800109e-09 3.72642798e-09 4.45654623e-09] [-3.89618184e-09 -7.04471058e-10 4.45654623e-09] [ 2.55818075e-09 -3.02195692e-09 4.45654623e-09] [ 1.33800109e-09 3.72642798e-09 4.45654623e-09] [-3.89618184e-09 -7.04471058e-10 4.45654623e-09]] stress = [1.19405605e-10 1.19405605e-10 4.99243109e-10 1.40282934e-24 6.21246820e-25 4.38749088e-25] energy per atom = -23.809543139069067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0