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 14:33:00 -205.244551 11.894537 BFGS: 1 14:33:01 -207.454507 11.851116 BFGS: 2 14:33:02 -209.585236 11.838285 BFGS: 3 14:33:03 -211.631178 11.828895 BFGS: 4 14:33:04 -213.597613 11.819343 BFGS: 5 14:33:05 -215.497650 11.814426 BFGS: 6 14:33:06 -217.347072 11.799809 BFGS: 7 14:33:07 -219.159896 11.781889 BFGS: 8 14:33:08 -220.946252 11.760807 BFGS: 9 14:33:08 -222.713267 11.737975 BFGS: 10 14:33:09 -224.466542 11.711368 BFGS: 11 14:33:11 -226.207226 11.684331 BFGS: 12 14:33:12 -227.936674 11.650235 BFGS: 13 14:33:14 -229.656620 11.615676 BFGS: 14 14:33:15 -231.367002 11.573735 BFGS: 15 14:33:17 -233.068656 11.527562 BFGS: 16 14:33:18 -234.762910 11.485865 BFGS: 17 14:33:20 -236.449026 11.430565 BFGS: 18 14:33:22 -238.125348 11.369620 BFGS: 19 14:33:23 -239.791677 11.305444 BFGS: 20 14:33:25 -241.448741 11.249092 BFGS: 21 14:33:26 -243.092780 11.169193 BFGS: 22 14:33:28 -244.725716 11.084429 BFGS: 23 14:33:29 -246.346022 10.993314 BFGS: 24 14:33:30 -247.952889 10.895648 BFGS: 25 14:33:31 -249.545553 10.791314 BFGS: 26 14:33:32 -251.123291 10.680254 BFGS: 27 14:33:33 -252.685452 10.562474 BFGS: 28 14:33:35 -254.231489 10.438056 BFGS: 29 14:33:35 -255.760994 10.307162 BFGS: 30 14:33:37 -257.273742 10.170051 BFGS: 31 14:33:38 -258.769741 10.027085 BFGS: 32 14:33:40 -260.249557 9.884921 BFGS: 33 14:33:42 -261.713659 9.731758 BFGS: 34 14:33:43 -263.163647 9.580608 BFGS: 35 14:33:44 -264.599867 9.418900 BFGS: 36 14:33:46 -266.025001 9.256411 BFGS: 37 14:33:47 -267.440372 9.091646 BFGS: 38 14:33:49 -268.848631 8.926144 BFGS: 39 14:33:50 -270.252170 8.760166 BFGS: 40 14:33:51 -271.653388 8.594075 BFGS: 41 14:33:52 -273.054206 8.427625 BFGS: 42 14:33:53 -274.456105 8.267021 BFGS: 43 14:33:55 -275.858074 8.103202 BFGS: 44 14:33:56 -277.259947 7.924936 BFGS: 45 14:33:57 -278.660807 7.739832 BFGS: 46 14:33:58 -280.061348 7.558161 BFGS: 47 14:33:59 -281.459216 7.369042 BFGS: 48 14:34:00 -282.852271 7.172058 BFGS: 49 14:34:01 -284.244533 6.978857 BFGS: 50 14:34:02 -285.632036 6.764645 BFGS: 51 14:34:04 -287.015071 6.557345 BFGS: 52 14:34:05 -288.390771 6.320440 BFGS: 53 14:34:07 -289.762873 6.112272 BFGS: 54 14:34:08 -291.130292 5.863695 BFGS: 55 14:34:10 -292.492602 5.617574 BFGS: 56 14:34:11 -293.848767 5.353455 BFGS: 57 14:34:12 -295.198181 5.091756 BFGS: 58 14:34:14 -296.538784 4.815706 BFGS: 59 14:34:15 -297.871795 4.964927 BFGS: 60 14:34:16 -299.195414 5.243945 BFGS: 61 14:34:17 -300.512141 5.528849 BFGS: 62 14:34:18 -301.821335 5.825049 BFGS: 63 14:34:19 -303.124237 6.130029 BFGS: 64 14:34:21 -304.420315 6.446065 BFGS: 65 14:34:24 -305.712312 6.770629 BFGS: 66 14:34:26 -306.996242 7.103379 BFGS: 67 14:34:28 -308.270384 7.441906 BFGS: 68 14:34:30 -309.528722 7.789746 BFGS: 69 14:34:31 -310.772498 8.137267 BFGS: 70 14:34:32 -311.979556 8.501693 BFGS: 71 14:34:34 -313.185272 8.882746 BFGS: 72 14:34:35 -314.391323 9.279115 BFGS: 73 14:34:37 -315.597797 9.692596 BFGS: 74 14:34:38 -316.805841 10.124214 BFGS: 75 14:34:40 -318.017090 10.569626 BFGS: 76 14:34:42 -319.229895 11.031925 BFGS: 77 14:34:44 -320.443947 11.513110 BFGS: 78 14:34:46 -321.660064 12.011847 BFGS: 79 14:34:48 -322.879266 12.527944 BFGS: 80 14:34:49 -324.108069 13.064191 BFGS: 81 14:34:50 -325.339391 13.619819 BFGS: 82 14:34:52 -326.573467 14.193763 BFGS: 83 14:34:53 -327.811126 14.787674 BFGS: 84 14:34:55 -329.053911 15.407500 BFGS: 85 14:34:57 -330.304665 16.045528 BFGS: 86 14:34:58 -331.562142 16.709447 BFGS: 87 14:35:00 -332.824499 17.392923 BFGS: 88 14:35:01 -334.091036 18.100687 BFGS: 89 14:35:03 -335.361054 18.827084 BFGS: 90 14:35:05 -336.635916 19.581456 BFGS: 91 14:35:06 -337.913848 20.354324 BFGS: 92 14:35:08 -339.196603 21.160638 BFGS: 93 14:35:09 -340.482502 21.988737 BFGS: 94 14:35:10 -341.772727 22.852974 BFGS: 95 14:35:12 -343.066812 23.738954 BFGS: 96 14:35:13 -344.365100 24.664830 BFGS: 97 14:35:14 -345.666722 25.616066 BFGS: 98 14:35:16 -346.971563 26.610368 BFGS: 99 14:35:17 -348.278505 27.634194 BFGS: 100 14:35:18 -349.587694 28.707466 BFGS: 101 14:35:20 -350.902559 29.815038 BFGS: 102 14:35:22 -352.217935 30.975286 BFGS: 103 14:35:25 -353.485182 32.134905 BFGS: 104 14:35:26 -354.676591 33.283927 BFGS: 105 14:35:28 -355.789124 34.397114 BFGS: 106 14:35:30 -356.827560 35.494238 BFGS: 107 14:35:32 -357.791560 36.544056 BFGS: 108 14:35:34 -358.684900 37.575162 BFGS: 109 14:35:36 -359.508406 38.552508 BFGS: 110 14:35:37 -360.270587 39.515155 BFGS: 111 14:35:39 -360.971762 40.414201 BFGS: 112 14:35:41 -361.622802 41.308484 BFGS: 113 14:35:43 -362.222106 42.125448 BFGS: 114 14:35:45 -362.779230 42.953805 BFGS: 115 14:35:47 -363.294029 43.695188 BFGS: 116 14:35:49 -363.778303 44.469374 BFGS: 117 14:35:51 -364.228904 45.149995 BFGS: 118 14:35:54 -364.656673 45.877427 BFGS: 119 14:35:56 -365.058796 46.527854 BFGS: 120 14:35:58 -365.441647 47.210974 BFGS: 121 14:36:01 -365.804883 47.844981 BFGS: 122 14:36:03 -366.154545 48.516670 BFGS: 123 14:36:05 -366.490076 49.162198 BFGS: 124 14:36:07 -366.812658 49.852231 BFGS: 125 14:36:09 -367.124058 50.538114 BFGS: 126 14:36:10 -367.425801 51.293669 BFGS: 127 14:36:12 -367.718370 52.074113 BFGS: 128 14:36:14 -368.004010 52.976669 BFGS: 129 14:36:15 -368.284241 53.958088 BFGS: 130 14:36:17 -368.560025 55.168879 BFGS: 131 14:36:18 -368.835741 56.555618 BFGS: 132 14:36:20 -369.085585 58.280051 BFGS: 133 14:36:22 -369.291741 59.753902 BFGS: 134 14:36:24 -369.481948 61.424083 BFGS: 135 14:36:26 -369.666669 62.857885 BFGS: 136 14:36:28 -369.865023 64.387062 BFGS: 137 14:36:29 -370.077544 65.760857 BFGS: 138 14:36:31 -370.316606 67.114923 BFGS: 139 14:36:33 -370.523734 68.044470 BFGS: 140 14:36:34 -370.713994 68.727871 BFGS: 141 14:36:36 -370.894500 69.238905 BFGS: 142 14:36:38 -371.068124 69.653611 BFGS: 143 14:36:39 -371.235735 69.998942 BFGS: 144 14:36:42 -371.398521 70.303478 BFGS: 145 14:36:44 -371.556977 70.582884 BFGS: 146 14:36:47 -371.711407 70.848039 BFGS: 147 14:36:49 -371.862250 71.104341 BFGS: 148 14:36:52 -372.009149 71.360639 BFGS: 149 14:36:54 -372.153234 71.607094 BFGS: 150 14:36:56 -372.293011 71.871626 BFGS: 151 14:36:58 -372.428780 72.114790 BFGS: 152 14:37:00 -372.561996 72.341119 BFGS: 153 14:37:01 -372.690554 72.552430 BFGS: 154 14:37:04 -372.815886 72.747487 BFGS: 155 14:37:06 -372.937826 72.930489 BFGS: 156 14:37:08 -373.055349 73.104411 BFGS: 157 14:37:09 -373.168757 73.261789 BFGS: 158 14:37:11 -373.278448 73.401944 BFGS: 159 14:37:13 -373.462794 73.377555 BFGS: 160 14:37:14 -373.655139 73.325780 BFGS: 161 14:37:16 -373.910816 73.198997 BFGS: 162 14:37:17 -374.226688 72.981760 BFGS: 163 14:37:19 -375.513656 70.849962 BFGS: 164 14:37:20 -377.384118 69.426033 BFGS: 165 14:37:22 -378.997958 64.807771 BFGS: 166 14:37:23 -379.659529 65.687542 BFGS: 167 14:37:25 -380.271420 65.990349 BFGS: 168 14:37:27 -380.829879 66.102403 BFGS: 169 14:37:29 -381.315034 66.110967 BFGS: 170 14:37:31 -381.748309 66.045512 BFGS: 171 14:37:33 -382.145979 65.929731 BFGS: 172 14:37:34 -382.519452 65.771406 BFGS: 173 14:37:36 -382.875918 65.581133 BFGS: 174 14:37:37 -383.220252 65.365856 BFGS: 175 14:37:39 -383.555877 65.130435 BFGS: 176 14:37:41 -383.885256 64.878601 BFGS: 177 14:37:42 -384.210202 64.613281 BFGS: 178 14:37:44 -384.532084 64.336823 BFGS: 179 14:37:46 -384.852345 64.048273 BFGS: 180 14:37:48 -385.171286 63.756113 BFGS: 181 14:37:49 -385.489787 63.457210 BFGS: 182 14:37:51 -385.808280 63.153393 BFGS: 183 14:37:53 -386.127344 62.844671 BFGS: 184 14:37:55 -386.448004 62.530766 BFGS: 185 14:37:56 -386.772044 62.204635 BFGS: 186 14:37:58 -387.100856 61.865594 BFGS: 187 14:38:00 -387.435799 61.514071 BFGS: 188 14:38:02 -387.777958 61.152105 BFGS: 189 14:38:03 -388.126089 60.785681 BFGS: 190 14:38:04 -388.481048 60.415837 BFGS: 191 14:38:06 -388.842469 60.043482 BFGS: 192 14:38:07 -389.211009 59.670033 BFGS: 193 14:38:08 -389.587381 59.293545 BFGS: 194 14:38:10 -389.971344 58.915736 BFGS: 195 14:38:11 -390.364012 58.534742 BFGS: 196 14:38:12 -390.765002 58.153047 BFGS: 197 14:38:14 -391.175091 57.772081 BFGS: 198 14:38:15 -391.595237 57.390336 BFGS: 199 14:38:17 -392.025248 57.006936 BFGS: 200 14:38:18 -392.465624 56.622312 BFGS: 201 14:38:20 -392.916875 56.237278 BFGS: 202 14:38:21 -393.379650 55.851664 BFGS: 203 14:38:23 -393.854947 55.466900 BFGS: 204 14:38:24 -394.343037 55.083064 BFGS: 205 14:38:25 -394.844654 54.698333 BFGS: 206 14:38:27 -395.360444 54.313666 BFGS: 207 14:38:28 -395.891477 53.928890 BFGS: 208 14:38:29 -396.438818 53.547603 BFGS: 209 14:38:30 -397.002816 53.164910 BFGS: 210 14:38:31 -397.584281 52.783108 BFGS: 211 14:38:33 -398.184206 52.402319 BFGS: 212 14:38:35 -398.803628 52.022929 BFGS: 213 14:38:36 -399.443937 51.644450 BFGS: 214 14:38:38 -400.106175 51.268608 BFGS: 215 14:38:39 -400.791490 50.894184 BFGS: 216 14:38:40 -401.501222 50.522449 BFGS: 217 14:38:42 -402.237580 50.152489 BFGS: 218 14:38:44 -403.003812 49.785428 BFGS: 219 14:38:45 -403.799062 49.426383 BFGS: 220 14:38:47 -404.625602 49.069530 BFGS: 221 14:38:48 -405.485295 48.716688 BFGS: 222 14:38:50 -406.380350 48.635144 BFGS: 223 14:38:51 -407.313802 48.578240 BFGS: 224 14:38:52 -408.287473 48.528296 BFGS: 225 14:38:53 -409.304211 48.487469 BFGS: 226 14:38:54 -410.367272 48.460673 BFGS: 227 14:38:55 -411.479656 48.437941 BFGS: 228 14:38:57 -412.644880 48.421467 BFGS: 229 14:38:58 -413.866842 48.414882 BFGS: 230 14:38:59 -415.149517 48.415983 BFGS: 231 14:39:01 -416.497252 48.425503 BFGS: 232 14:39:02 -417.914565 48.442450 BFGS: 233 14:39:02 -419.406205 48.466601 BFGS: 234 14:39:03 -420.977339 48.495485 BFGS: 235 14:39:04 -422.633470 48.542226 BFGS: 236 14:39:05 -424.378830 48.583592 BFGS: 237 14:39:06 -426.218632 48.627385 BFGS: 238 14:39:07 -428.156779 48.686689 BFGS: 239 14:39:08 -430.197552 48.733624 BFGS: 240 14:39:10 -432.343963 48.779070 BFGS: 241 14:39:11 -434.598350 48.826777 BFGS: 242 14:39:12 -436.959337 48.880084 BFGS: 243 14:39:13 -439.423160 48.916131 BFGS: 244 14:39:14 -441.986145 48.946512 BFGS: 245 14:39:15 -444.643710 48.970338 BFGS: 246 14:39:16 -447.385535 48.989739 BFGS: 247 14:39:18 -450.201632 49.001881 BFGS: 248 14:39:19 -453.080934 49.015633 BFGS: 249 14:39:20 -456.003777 49.021061 BFGS: 250 14:39:21 -458.955587 49.043884 BFGS: 251 14:39:22 -461.909633 49.060541 BFGS: 252 14:39:23 -464.849305 49.083825 BFGS: 253 14:39:24 -467.747963 49.085091 BFGS: 254 14:39:25 -470.589849 49.090489 BFGS: 255 14:39:26 -473.350155 49.044877 BFGS: 256 14:39:27 -476.025335 49.026606 BFGS: 257 14:39:28 -478.584281 48.946024 BFGS: 258 14:39:30 -481.030756 48.896517 BFGS: 259 14:39:31 -483.347317 48.752627 BFGS: 260 14:39:31 -485.548283 48.655180 BFGS: 261 14:39:32 -487.617949 48.446660 BFGS: 262 14:39:33 -489.580129 48.317859 BFGS: 263 14:39:33 -491.419676 48.042966 BFGS: 264 14:39:34 -493.166725 47.890490 BFGS: 265 14:39:36 -494.804586 47.558548 BFGS: 266 14:39:37 -496.366734 47.396995 BFGS: 267 14:39:38 -497.831672 47.011157 BFGS: 268 14:39:39 -499.236221 46.822245 BFGS: 269 14:39:40 -500.560821 46.421537 BFGS: 270 14:39:41 -501.834538 46.179995 BFGS: 271 14:39:42 -503.045298 45.786566 BFGS: 272 14:39:43 -504.212347 45.496594 BFGS: 273 14:39:44 -505.332195 45.119174 BFGS: 274 14:39:45 -506.417790 44.790254 BFGS: 275 14:39:46 -507.466088 44.398015 BFGS: 276 14:39:47 -508.485881 44.054760 BFGS: 277 14:39:47 -509.476492 43.660537 BFGS: 278 14:39:48 -510.443783 43.290785 BFGS: 279 14:39:49 -511.389135 42.897600 BFGS: 280 14:39:50 -512.315330 42.512473 BFGS: 281 14:39:52 -513.224197 42.118053 BFGS: 282 14:39:53 -514.118241 41.736299 BFGS: 283 14:39:54 -514.997272 41.336873 BFGS: 284 14:39:55 -515.863691 40.949573 BFGS: 285 14:39:56 -516.717947 40.549990 BFGS: 286 14:39:57 -517.561879 40.161091 BFGS: 287 14:39:58 -518.395916 39.763622 BFGS: 288 14:39:59 -519.221345 39.374197 BFGS: 289 14:40:00 -520.038518 38.979926 BFGS: 290 14:40:01 -520.848283 38.590443 BFGS: 291 14:40:02 -521.651141 38.200050 BFGS: 292 14:40:03 -522.447657 37.813553 BFGS: 293 14:40:04 -523.237648 37.422959 BFGS: 294 14:40:05 -524.021814 37.038608 BFGS: 295 14:40:06 -524.800215 36.649880 BFGS: 296 14:40:07 -525.573429 36.268172 BFGS: 297 14:40:08 -526.341384 35.881298 BFGS: 298 14:40:09 -527.104608 35.502498 BFGS: 299 14:40:10 -527.862910 35.117235 BFGS: 300 14:40:11 -528.617033 34.741219 BFGS: 301 14:40:12 -529.366810 34.364228 BFGS: 302 14:40:13 -530.112442 33.990157 BFGS: 303 14:40:14 -530.853762 33.616247 BFGS: 304 14:40:15 -531.591219 33.254477 BFGS: 305 14:40:16 -532.324229 32.874283 BFGS: 306 14:40:18 -533.053192 32.505476 BFGS: 307 14:40:19 -533.777730 32.124971 BFGS: 308 14:40:20 -534.498685 31.770431 BFGS: 309 14:40:21 -535.214742 31.388002 BFGS: 310 14:40:22 -535.927146 31.043751 BFGS: 311 14:40:22 -536.634623 30.671398 BFGS: 312 14:40:23 -537.338340 30.317385 BFGS: 313 14:40:24 -538.036844 29.928042 BFGS: 314 14:40:25 -538.731248 29.586276 BFGS: 315 14:40:26 -539.420344 29.199308 BFGS: 316 14:40:27 -540.104851 28.843252 BFGS: 317 14:40:28 -540.783645 28.460636 BFGS: 318 14:40:29 -541.457312 28.100621 BFGS: 319 14:40:30 -542.125328 27.731398 BFGS: 320 14:40:31 -542.787652 27.369079 BFGS: 321 14:40:32 -543.443889 26.998266 BFGS: 322 14:40:33 -544.094241 26.632988 BFGS: 323 14:40:35 -544.738215 26.259369 BFGS: 324 14:40:36 -545.375412 25.890378 BFGS: 325 14:40:37 -546.005513 25.516873 BFGS: 326 14:40:38 -546.628354 25.146350 BFGS: 327 14:40:40 -547.243603 24.772649 BFGS: 328 14:40:41 -547.851033 24.400760 BFGS: 329 14:40:42 -548.450316 24.026529 BFGS: 330 14:40:43 -549.041183 23.653323 BFGS: 331 14:40:45 -549.623329 23.283081 BFGS: 332 14:40:46 -550.196294 22.907967 BFGS: 333 14:40:47 -550.759954 22.532210 BFGS: 334 14:40:48 -551.313935 22.156037 BFGS: 335 14:40:50 -551.857873 21.779135 BFGS: 336 14:40:51 -552.391561 21.412542 BFGS: 337 14:40:52 -552.914805 21.034313 BFGS: 338 14:40:54 -553.426922 20.655193 BFGS: 339 14:40:55 -553.927509 20.275665 BFGS: 340 14:40:56 -554.416168 19.895200 BFGS: 341 14:40:57 -554.892497 19.514194 BFGS: 342 14:40:58 -555.356112 19.132114 BFGS: 343 14:40:59 -555.806812 18.751371 BFGS: 344 14:41:00 -556.243851 18.365491 BFGS: 345 14:41:01 -556.667049 17.983821 BFGS: 346 14:41:02 -557.075720 17.597388 BFGS: 347 14:41:03 -557.469433 17.213270 BFGS: 348 14:41:05 -557.847775 16.825573 BFGS: 349 14:41:06 -558.210267 16.439298 BFGS: 350 14:41:07 -558.556464 16.050210 BFGS: 351 14:41:09 -558.885958 15.660254 BFGS: 352 14:41:10 -559.198248 15.271837 BFGS: 353 14:41:11 -559.492878 14.897188 BFGS: 354 14:41:12 -559.769805 14.507046 BFGS: 355 14:41:14 -560.027982 14.112549 BFGS: 356 14:41:15 -560.266826 13.719859 BFGS: 357 14:41:16 -560.485899 13.327483 BFGS: 358 14:41:17 -560.684673 12.932415 BFGS: 359 14:41:18 -560.862546 12.533487 BFGS: 360 14:41:19 -561.018901 12.135412 BFGS: 361 14:41:20 -561.153202 11.883554 BFGS: 362 14:41:21 -561.264880 12.007905 BFGS: 363 14:41:22 -561.353769 12.151495 BFGS: 364 14:41:24 -561.419065 12.319028 BFGS: 365 14:41:25 -561.460131 12.500878 BFGS: 366 14:41:26 -561.477025 12.713342 BFGS: 367 14:41:27 -561.480888 12.736213 BFGS: 368 14:41:28 -561.503867 12.872802 BFGS: 369 14:41:29 -561.510174 12.828935 BFGS: 370 14:41:30 -561.512354 12.824305 BFGS: 371 14:41:31 -561.513045 12.764931 BFGS: 372 14:41:32 -561.513317 12.750712 BFGS: 373 14:41:33 -561.513360 12.734438 BFGS: 374 14:41:35 -561.513507 12.709110 BFGS: 375 14:41:36 -561.513983 12.659834 BFGS: 376 14:41:37 -561.515036 12.597049 BFGS: 377 14:41:38 -561.517789 12.503377 BFGS: 378 14:41:40 -561.524648 12.372066 BFGS: 379 14:41:41 -561.542289 12.182898 BFGS: 380 14:41:42 -561.587428 11.913068 BFGS: 381 14:41:44 -561.702931 11.530809 BFGS: 382 14:41:45 -561.992886 11.011615 BFGS: 383 14:41:46 -562.498233 10.514701 BFGS: 384 14:41:47 -563.188675 10.024673 BFGS: 385 14:41:48 -564.043067 9.472278 BFGS: 386 14:41:50 -565.057195 8.798761 BFGS: 387 14:41:51 -566.195825 7.980187 BFGS: 388 14:41:52 -567.428615 6.985675 BFGS: 389 14:41:53 -568.737222 5.740483 BFGS: 390 14:41:54 -570.022313 4.165766 BFGS: 391 14:41:55 -571.259306 1.514364 BFGS: 392 14:41:56 -571.385400 0.899632 BFGS: 393 14:41:57 -571.413060 0.537646 BFGS: 394 14:41:58 -571.425962 0.186307 BFGS: 395 14:41:59 -571.428903 0.084228 BFGS: 396 14:42:00 -571.429010 0.067133 BFGS: 397 14:42:00 -571.429031 0.031902 BFGS: 398 14:42:01 -571.429034 0.012037 BFGS: 399 14:42:02 -571.429035 0.000716 BFGS: 400 14:42:02 -571.429035 0.000469 BFGS: 401 14:42:03 -571.429035 0.000139 BFGS: 402 14:42:03 -571.429035 0.000071 BFGS: 403 14:42:04 -571.429035 0.000017 BFGS: 404 14:42:05 -571.429035 0.000005 BFGS: 405 14:42:07 -571.429035 0.000001 BFGS: 406 14:42:08 -571.429035 0.000000 BFGS: 407 14:42:09 -571.429035 0.000000 BFGS: 408 14:42:11 -571.429035 0.000000 BFGS: 409 14:42:12 -571.429035 0.000000 BFGS: 410 14:42:13 -571.429035 0.000000 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