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 16:14:23 -205.244551 11.894537 BFGS: 1 16:14:24 -207.454507 11.851116 BFGS: 2 16:14:24 -209.585236 11.838285 BFGS: 3 16:14:24 -211.631178 11.828895 BFGS: 4 16:14:24 -213.597613 11.819343 BFGS: 5 16:14:25 -215.497650 11.814426 BFGS: 6 16:14:25 -217.347072 11.799809 BFGS: 7 16:14:25 -219.159896 11.781889 BFGS: 8 16:14:25 -220.946252 11.760807 BFGS: 9 16:14:25 -222.713267 11.737975 BFGS: 10 16:14:25 -224.466542 11.711368 BFGS: 11 16:14:26 -226.207226 11.684331 BFGS: 12 16:14:26 -227.936674 11.650235 BFGS: 13 16:14:26 -229.656620 11.615676 BFGS: 14 16:14:27 -231.367002 11.573735 BFGS: 15 16:14:27 -233.068656 11.527562 BFGS: 16 16:14:27 -234.762910 11.485865 BFGS: 17 16:14:28 -236.449026 11.430565 BFGS: 18 16:14:28 -238.125348 11.369620 BFGS: 19 16:14:28 -239.791677 11.305444 BFGS: 20 16:14:28 -241.448741 11.249092 BFGS: 21 16:14:29 -243.092780 11.169193 BFGS: 22 16:14:29 -244.725716 11.084429 BFGS: 23 16:14:30 -246.346022 10.993314 BFGS: 24 16:14:31 -247.952889 10.895648 BFGS: 25 16:14:31 -249.545553 10.791314 BFGS: 26 16:14:31 -251.123291 10.680254 BFGS: 27 16:14:31 -252.685452 10.562474 BFGS: 28 16:14:32 -254.231489 10.438056 BFGS: 29 16:14:32 -255.760994 10.307162 BFGS: 30 16:14:33 -257.273742 10.170051 BFGS: 31 16:14:33 -258.769741 10.027085 BFGS: 32 16:14:34 -260.249557 9.884921 BFGS: 33 16:14:34 -261.713659 9.731758 BFGS: 34 16:14:34 -263.163647 9.580608 BFGS: 35 16:14:34 -264.599867 9.418900 BFGS: 36 16:14:35 -266.025001 9.256411 BFGS: 37 16:14:35 -267.440372 9.091646 BFGS: 38 16:14:36 -268.848631 8.926144 BFGS: 39 16:14:36 -270.252170 8.760166 BFGS: 40 16:14:36 -271.653388 8.594075 BFGS: 41 16:14:37 -273.054206 8.427625 BFGS: 42 16:14:37 -274.456105 8.267021 BFGS: 43 16:14:38 -275.858074 8.103202 BFGS: 44 16:14:38 -277.259947 7.924936 BFGS: 45 16:14:39 -278.660807 7.739832 BFGS: 46 16:14:39 -280.061348 7.558161 BFGS: 47 16:14:39 -281.459216 7.369042 BFGS: 48 16:14:39 -282.852271 7.172058 BFGS: 49 16:14:39 -284.244533 6.978857 BFGS: 50 16:14:39 -285.632036 6.764645 BFGS: 51 16:14:40 -287.015071 6.557345 BFGS: 52 16:14:40 -288.390771 6.320440 BFGS: 53 16:14:40 -289.762873 6.112272 BFGS: 54 16:14:40 -291.130292 5.863695 BFGS: 55 16:14:40 -292.492602 5.617574 BFGS: 56 16:14:40 -293.848767 5.353455 BFGS: 57 16:14:40 -295.198181 5.091756 BFGS: 58 16:14:40 -296.538784 4.815706 BFGS: 59 16:14:40 -297.871795 4.964927 BFGS: 60 16:14:40 -299.195414 5.243945 BFGS: 61 16:14:40 -300.512141 5.528849 BFGS: 62 16:14:40 -301.821335 5.825049 BFGS: 63 16:14:40 -303.124237 6.130029 BFGS: 64 16:14:40 -304.420315 6.446065 BFGS: 65 16:14:41 -305.712312 6.770629 BFGS: 66 16:14:41 -306.996242 7.103379 BFGS: 67 16:14:41 -308.270384 7.441906 BFGS: 68 16:14:41 -309.528722 7.789746 BFGS: 69 16:14:41 -310.772498 8.137267 BFGS: 70 16:14:41 -311.979556 8.501693 BFGS: 71 16:14:41 -313.185272 8.882746 BFGS: 72 16:14:41 -314.391324 9.279115 BFGS: 73 16:14:41 -315.597797 9.692596 BFGS: 74 16:14:42 -316.805841 10.124214 BFGS: 75 16:14:42 -318.017090 10.569626 BFGS: 76 16:14:42 -319.229895 11.031925 BFGS: 77 16:14:42 -320.443947 11.513110 BFGS: 78 16:14:43 -321.660064 12.011847 BFGS: 79 16:14:43 -322.879266 12.527944 BFGS: 80 16:14:44 -324.108069 13.064191 BFGS: 81 16:14:44 -325.339391 13.619819 BFGS: 82 16:14:44 -326.573468 14.193763 BFGS: 83 16:14:45 -327.811126 14.787674 BFGS: 84 16:14:45 -329.053911 15.407501 BFGS: 85 16:14:45 -330.304665 16.045528 BFGS: 86 16:14:45 -331.562143 16.709447 BFGS: 87 16:14:45 -332.824499 17.392923 BFGS: 88 16:14:45 -334.091036 18.100688 BFGS: 89 16:14:45 -335.361054 18.827085 BFGS: 90 16:14:45 -336.635916 19.581456 BFGS: 91 16:14:45 -337.913848 20.354324 BFGS: 92 16:14:45 -339.196604 21.160639 BFGS: 93 16:14:45 -340.482502 21.988738 BFGS: 94 16:14:45 -341.772728 22.852975 BFGS: 95 16:14:45 -343.066812 23.738955 BFGS: 96 16:14:45 -344.365100 24.664831 BFGS: 97 16:14:45 -345.666723 25.616067 BFGS: 98 16:14:46 -346.971564 26.610370 BFGS: 99 16:14:46 -348.278506 27.634195 BFGS: 100 16:14:46 -349.587695 28.707467 BFGS: 101 16:14:46 -350.902560 29.815040 BFGS: 102 16:14:46 -352.217936 30.975288 BFGS: 103 16:14:46 -353.485183 32.134907 BFGS: 104 16:14:46 -354.676591 33.283929 BFGS: 105 16:14:46 -355.789124 34.397115 BFGS: 106 16:14:46 -356.827559 35.494239 BFGS: 107 16:14:46 -357.791558 36.544056 BFGS: 108 16:14:46 -358.684898 37.575162 BFGS: 109 16:14:46 -359.508403 38.552506 BFGS: 110 16:14:46 -360.270584 39.515153 BFGS: 111 16:14:46 -360.971759 40.414199 BFGS: 112 16:14:46 -361.622799 41.308481 BFGS: 113 16:14:46 -362.222103 42.125446 BFGS: 114 16:14:46 -362.779227 42.953802 BFGS: 115 16:14:46 -363.294026 43.695184 BFGS: 116 16:14:46 -363.778300 44.469371 BFGS: 117 16:14:46 -364.228901 45.149991 BFGS: 118 16:14:46 -364.656671 45.877423 BFGS: 119 16:14:46 -365.058794 46.527851 BFGS: 120 16:14:46 -365.441645 47.210970 BFGS: 121 16:14:46 -365.804881 47.844978 BFGS: 122 16:14:46 -366.154544 48.516666 BFGS: 123 16:14:46 -366.490075 49.162194 BFGS: 124 16:14:46 -366.812657 49.852228 BFGS: 125 16:14:46 -367.124058 50.538111 BFGS: 126 16:14:46 -367.425802 51.293667 BFGS: 127 16:14:46 -367.718372 52.074113 BFGS: 128 16:14:47 -368.004012 52.976671 BFGS: 129 16:14:47 -368.284244 53.958090 BFGS: 130 16:14:47 -368.560029 55.168883 BFGS: 131 16:14:47 -368.835746 56.555625 BFGS: 132 16:14:47 -369.085591 58.280059 BFGS: 133 16:14:47 -369.291748 59.753909 BFGS: 134 16:14:47 -369.481955 61.424090 BFGS: 135 16:14:47 -369.666676 62.857894 BFGS: 136 16:14:47 -369.865031 64.387070 BFGS: 137 16:14:47 -370.077553 65.760867 BFGS: 138 16:14:47 -370.316615 67.114933 BFGS: 139 16:14:47 -370.523745 68.044487 BFGS: 140 16:14:47 -370.714005 68.727893 BFGS: 141 16:14:47 -370.894512 69.238930 BFGS: 142 16:14:47 -371.068136 69.653638 BFGS: 143 16:14:47 -371.235749 69.998971 BFGS: 144 16:14:47 -371.398535 70.303508 BFGS: 145 16:14:47 -371.556992 70.582914 BFGS: 146 16:14:47 -371.711423 70.848069 BFGS: 147 16:14:47 -371.862267 71.104371 BFGS: 148 16:14:47 -372.009166 71.360669 BFGS: 149 16:14:47 -372.153252 71.607123 BFGS: 150 16:14:47 -372.293030 71.871655 BFGS: 151 16:14:47 -372.428799 72.114818 BFGS: 152 16:14:47 -372.562016 72.341146 BFGS: 153 16:14:47 -372.690575 72.552456 BFGS: 154 16:14:47 -372.815908 72.747512 BFGS: 155 16:14:48 -372.937848 72.930514 BFGS: 156 16:14:48 -373.055372 73.104435 BFGS: 157 16:14:48 -373.168781 73.261812 BFGS: 158 16:14:48 -373.278472 73.401967 BFGS: 159 16:14:48 -373.462583 73.377879 BFGS: 160 16:14:48 -373.654737 73.326186 BFGS: 161 16:14:48 -373.913672 73.195646 BFGS: 162 16:14:48 -374.225119 72.985998 BFGS: 163 16:14:48 -375.008496 72.000889 BFGS: 164 16:14:48 -376.970939 69.527005 BFGS: 165 16:14:48 -378.380274 68.133903 BFGS: 166 16:14:48 -378.495214 61.061233 BFGS: 167 16:14:48 -380.123679 63.423367 BFGS: 168 16:14:48 -380.516382 66.590001 BFGS: 169 16:14:48 -380.719904 65.546265 BFGS: 170 16:14:48 -380.990451 64.956112 BFGS: 171 16:14:48 -381.440796 64.465287 BFGS: 172 16:14:48 -381.976138 64.158975 BFGS: 173 16:14:48 -382.632047 63.819636 BFGS: 174 16:14:48 -383.228176 63.496026 BFGS: 175 16:14:48 -383.793722 63.165746 BFGS: 176 16:14:48 -384.343595 62.824177 BFGS: 177 16:14:48 -384.885196 62.477289 BFGS: 178 16:14:48 -385.420780 62.122172 BFGS: 179 16:14:48 -385.952453 61.758992 BFGS: 180 16:14:48 -386.480447 61.390624 BFGS: 181 16:14:48 -387.006748 61.019401 BFGS: 182 16:14:48 -387.530593 60.641603 BFGS: 183 16:14:48 -388.052986 60.300780 BFGS: 184 16:14:48 -388.573902 60.048099 BFGS: 185 16:14:48 -389.093770 59.790475 BFGS: 186 16:14:49 -389.613130 59.542383 BFGS: 187 16:14:49 -390.132496 59.291608 BFGS: 188 16:14:49 -390.652562 59.019057 BFGS: 189 16:14:49 -391.172239 58.757128 BFGS: 190 16:14:49 -391.694690 58.473725 BFGS: 191 16:14:49 -392.218050 58.211728 BFGS: 192 16:14:49 -392.747288 57.930937 BFGS: 193 16:14:49 -393.279740 57.668371 BFGS: 194 16:14:49 -393.820244 57.361236 BFGS: 195 16:14:49 -394.362236 57.116777 BFGS: 196 16:14:49 -394.918253 56.777411 BFGS: 197 16:14:49 -395.463194 56.682797 BFGS: 198 16:14:49 -396.005745 56.628842 BFGS: 199 16:14:49 -396.511330 56.938201 BFGS: 200 16:14:49 -397.162614 56.259675 BFGS: 201 16:14:49 -397.794344 55.733513 BFGS: 202 16:14:49 -398.370051 55.668638 BFGS: 203 16:14:49 -398.918641 55.780293 BFGS: 204 16:14:49 -399.580859 55.271851 BFGS: 205 16:14:49 -400.290917 54.428457 BFGS: 206 16:14:49 -400.919322 54.330619 BFGS: 207 16:14:49 -401.630856 53.539640 BFGS: 208 16:14:49 -402.317871 53.050229 BFGS: 209 16:14:49 -403.001422 52.879362 BFGS: 210 16:14:49 -403.705332 52.636366 BFGS: 211 16:14:49 -404.425234 52.429456 BFGS: 212 16:14:49 -405.164431 52.221378 BFGS: 213 16:14:50 -405.923805 52.032563 BFGS: 214 16:14:50 -406.705964 51.863355 BFGS: 215 16:14:50 -407.512551 51.698108 BFGS: 216 16:14:50 -408.346222 51.549783 BFGS: 217 16:14:50 -409.209034 51.418975 BFGS: 218 16:14:50 -410.103814 51.304464 BFGS: 219 16:14:50 -411.033560 51.208333 BFGS: 220 16:14:50 -412.001644 51.131181 BFGS: 221 16:14:50 -413.012196 51.074226 BFGS: 222 16:14:50 -414.069342 51.047408 BFGS: 223 16:14:50 -415.179127 51.093888 BFGS: 224 16:14:50 -416.343196 51.097108 BFGS: 225 16:14:50 -417.567681 51.124643 BFGS: 226 16:14:50 -418.858045 51.178116 BFGS: 227 16:14:50 -420.219995 51.256275 BFGS: 228 16:14:50 -421.659401 51.357516 BFGS: 229 16:14:50 -423.182842 51.483296 BFGS: 230 16:14:50 -424.794693 51.638120 BFGS: 231 16:14:50 -426.499570 51.805558 BFGS: 232 16:14:50 -428.302313 51.985919 BFGS: 233 16:14:50 -430.204625 52.182996 BFGS: 234 16:14:50 -432.207428 52.383823 BFGS: 235 16:14:50 -434.310584 52.588266 BFGS: 236 16:14:50 -436.513391 52.799526 BFGS: 237 16:14:50 -438.808926 53.001869 BFGS: 238 16:14:50 -441.192075 53.170751 BFGS: 239 16:14:50 -443.653362 53.330408 BFGS: 240 16:14:50 -446.179800 53.458581 BFGS: 241 16:14:51 -448.760206 53.555877 BFGS: 242 16:14:51 -451.384573 53.614403 BFGS: 243 16:14:51 -454.037431 53.638186 BFGS: 244 16:14:51 -456.706969 53.612952 BFGS: 245 16:14:51 -459.379851 53.546930 BFGS: 246 16:14:51 -462.045841 53.430389 BFGS: 247 16:14:51 -464.694048 53.291321 BFGS: 248 16:14:51 -467.307917 53.083384 BFGS: 249 16:14:51 -469.890075 52.852783 BFGS: 250 16:14:51 -472.433200 52.570864 BFGS: 251 16:14:51 -474.931168 52.259819 BFGS: 252 16:14:51 -477.378959 51.896666 BFGS: 253 16:14:51 -479.778671 51.524386 BFGS: 254 16:14:51 -482.118706 51.127888 BFGS: 255 16:14:51 -484.397095 50.702957 BFGS: 256 16:14:51 -486.610437 50.261353 BFGS: 257 16:14:51 -488.758188 49.794366 BFGS: 258 16:14:51 -490.839533 49.315735 BFGS: 259 16:14:51 -492.854701 48.826273 BFGS: 260 16:14:51 -494.804996 48.317887 BFGS: 261 16:14:51 -496.690647 47.795127 BFGS: 262 16:14:51 -498.513222 47.266043 BFGS: 263 16:14:51 -500.274167 46.726212 BFGS: 264 16:14:51 -501.975629 46.181410 BFGS: 265 16:14:51 -503.620308 45.631393 BFGS: 266 16:14:51 -505.209400 45.075838 BFGS: 267 16:14:51 -506.746857 44.520382 BFGS: 268 16:14:51 -508.232080 43.968494 BFGS: 269 16:14:51 -509.667463 43.407433 BFGS: 270 16:14:52 -511.056801 42.860161 BFGS: 271 16:14:52 -512.400514 42.300219 BFGS: 272 16:14:52 -513.702534 41.749390 BFGS: 273 16:14:52 -514.963329 41.195407 BFGS: 274 16:14:52 -516.185356 40.648434 BFGS: 275 16:14:52 -517.370455 40.099997 BFGS: 276 16:14:52 -518.520786 39.554883 BFGS: 277 16:14:52 -519.639120 39.028767 BFGS: 278 16:14:52 -520.726702 38.514793 BFGS: 279 16:14:52 -521.784662 37.982310 BFGS: 280 16:14:52 -522.814442 37.466200 BFGS: 281 16:14:52 -523.817194 36.942561 BFGS: 282 16:14:52 -524.794838 36.435551 BFGS: 283 16:14:52 -525.748519 35.922499 BFGS: 284 16:14:52 -526.679483 35.434249 BFGS: 285 16:14:52 -527.588465 34.931825 BFGS: 286 16:14:52 -528.477462 34.454904 BFGS: 287 16:14:52 -529.347055 33.962264 BFGS: 288 16:14:52 -530.199186 33.503657 BFGS: 289 16:14:52 -531.032879 33.021760 BFGS: 290 16:14:52 -531.850314 32.574273 BFGS: 291 16:14:52 -532.651343 32.103012 BFGS: 292 16:14:52 -533.438130 31.667763 BFGS: 293 16:14:52 -534.210384 31.210522 BFGS: 294 16:14:52 -534.969099 30.786085 BFGS: 295 16:14:52 -535.714269 30.339015 BFGS: 296 16:14:52 -536.447696 29.924326 BFGS: 297 16:14:52 -537.168622 29.490599 BFGS: 298 16:14:52 -537.878528 29.082699 BFGS: 299 16:14:53 -538.577202 28.661198 BFGS: 300 16:14:53 -539.265732 28.260539 BFGS: 301 16:14:53 -539.944236 27.851538 BFGS: 302 16:14:53 -540.613242 27.458061 BFGS: 303 16:14:53 -541.273091 27.063218 BFGS: 304 16:14:53 -541.924429 26.682546 BFGS: 305 16:14:53 -542.567528 26.297646 BFGS: 306 16:14:53 -543.202349 25.921876 BFGS: 307 16:14:53 -543.829684 25.552633 BFGS: 308 16:14:53 -544.449202 25.176944 BFGS: 309 16:14:53 -545.061309 24.804185 BFGS: 310 16:14:53 -545.666090 24.436198 BFGS: 311 16:14:53 -546.264408 24.096499 BFGS: 312 16:14:53 -546.855690 23.729659 BFGS: 313 16:14:53 -547.440594 23.370935 BFGS: 314 16:14:53 -548.018727 23.012987 BFGS: 315 16:14:53 -548.590504 22.670960 BFGS: 316 16:14:53 -549.156591 22.321335 BFGS: 317 16:14:53 -549.716167 21.970792 BFGS: 318 16:14:53 -550.270069 21.638113 BFGS: 319 16:14:53 -550.817783 21.291484 BFGS: 320 16:14:53 -551.359301 20.950251 BFGS: 321 16:14:53 -551.894709 20.617793 BFGS: 322 16:14:53 -552.424319 20.281088 BFGS: 323 16:14:53 -552.947664 19.948945 BFGS: 324 16:14:53 -553.465225 19.615692 BFGS: 325 16:14:53 -553.976578 19.280715 BFGS: 326 16:14:53 -554.481673 18.950799 BFGS: 327 16:14:53 -554.980400 18.618993 BFGS: 328 16:14:53 -555.472857 18.291597 BFGS: 329 16:14:54 -555.958856 17.963279 BFGS: 330 16:14:54 -556.438435 17.638317 BFGS: 331 16:14:54 -556.911428 17.313122 BFGS: 332 16:14:54 -557.377822 16.990539 BFGS: 333 16:14:54 -557.837461 16.668171 BFGS: 334 16:14:54 -558.290291 16.347893 BFGS: 335 16:14:54 -558.736160 16.028115 BFGS: 336 16:14:54 -559.174982 15.710061 BFGS: 337 16:14:54 -559.606603 15.392683 BFGS: 338 16:14:54 -560.030976 15.075844 BFGS: 339 16:14:54 -560.448193 14.762955 BFGS: 340 16:14:54 -560.857610 14.448538 BFGS: 341 16:14:54 -561.259788 14.146829 BFGS: 342 16:14:54 -561.654013 13.834104 BFGS: 343 16:14:54 -562.040231 13.523206 BFGS: 344 16:14:54 -562.418173 13.213134 BFGS: 345 16:14:54 -562.787668 12.904119 BFGS: 346 16:14:54 -563.148523 12.595991 BFGS: 347 16:14:54 -563.500550 12.288875 BFGS: 348 16:14:54 -563.843551 11.982663 BFGS: 349 16:14:54 -564.177325 11.677432 BFGS: 350 16:14:54 -564.501666 11.373119 BFGS: 351 16:14:54 -564.816363 11.069773 BFGS: 352 16:14:54 -565.121199 10.767357 BFGS: 353 16:14:54 -565.415954 10.465905 BFGS: 354 16:14:54 -565.700404 10.165398 BFGS: 355 16:14:55 -565.974320 9.865863 BFGS: 356 16:14:55 -566.237468 9.567292 BFGS: 357 16:14:55 -566.490056 9.286885 BFGS: 358 16:14:55 -566.731937 8.989824 BFGS: 359 16:14:55 -566.962437 8.699355 BFGS: 360 16:14:55 -567.181251 8.404182 BFGS: 361 16:14:55 -567.388091 8.110414 BFGS: 362 16:14:55 -567.582678 7.817665 BFGS: 363 16:14:55 -567.764754 7.526058 BFGS: 364 16:14:55 -567.934057 7.235528 BFGS: 365 16:14:55 -568.090325 6.946168 BFGS: 366 16:14:55 -568.233290 6.657954 BFGS: 367 16:14:55 -568.362941 6.386268 BFGS: 368 16:14:55 -568.479206 6.099072 BFGS: 369 16:14:55 -568.581380 5.815011 BFGS: 370 16:14:55 -568.669352 5.599211 BFGS: 371 16:14:56 -568.743225 5.602423 BFGS: 372 16:14:56 -568.802308 5.620698 BFGS: 373 16:14:56 -568.846273 5.645052 BFGS: 374 16:14:56 -568.874980 5.690183 BFGS: 375 16:14:56 -568.888036 5.736222 BFGS: 376 16:14:56 -568.889122 5.766924 BFGS: 377 16:14:56 -568.889415 5.761937 BFGS: 378 16:14:56 -568.890527 5.777037 BFGS: 379 16:14:56 -568.891275 5.751686 BFGS: 380 16:14:56 -568.892536 5.750989 BFGS: 381 16:14:56 -568.893845 5.729771 BFGS: 382 16:14:56 -568.896158 5.728105 BFGS: 383 16:14:56 -568.899990 5.738680 BFGS: 384 16:14:56 -568.907765 5.961785 BFGS: 385 16:14:56 -568.923518 6.245693 BFGS: 386 16:14:57 -568.958492 6.601251 BFGS: 387 16:14:57 -569.038831 6.991614 BFGS: 388 16:14:57 -569.222634 7.265322 BFGS: 389 16:14:57 -569.472230 7.094138 BFGS: 390 16:14:57 -569.821339 6.489813 BFGS: 391 16:14:57 -570.298584 5.352153 BFGS: 392 16:14:57 -570.945437 4.652352 BFGS: 393 16:14:57 -571.310156 2.640906 BFGS: 394 16:14:57 -571.380469 1.280438 BFGS: 395 16:14:57 -571.410284 0.507861 BFGS: 396 16:14:57 -571.424771 0.177349 BFGS: 397 16:14:57 -571.428564 0.204739 BFGS: 398 16:14:57 -571.428875 0.126861 BFGS: 399 16:14:57 -571.429030 0.006540 BFGS: 400 16:14:57 -571.429035 0.002891 BFGS: 401 16:14:57 -571.429035 0.001276 BFGS: 402 16:14:58 -571.429035 0.000164 BFGS: 403 16:14:58 -571.429035 0.000016 BFGS: 404 16:14:58 -571.429035 0.000006 BFGS: 405 16:14:58 -571.429035 0.000000 BFGS: 406 16:14:58 -571.429035 0.000000 BFGS: 407 16:14:58 -571.429035 0.000000 Minimization converged after 407 steps. Maximum force component: 1.5304719595850672e-09 eV/Angstrom Maximum stress component: 5.375218028958225e-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([[5.462282875557743, 1.7861475430419782e-05, 1.9304193415144643e-15], [-2.7311569062703414, 4.7304668021519, 7.018459577853616e-15], [1.9013985795193592e-15, 8.91148052221965e-15, 7.080273147957618]]) forces = [[ 1.17497071e-26 5.56960807e-26 4.42090062e-11] [ 1.17803487e-26 5.56960808e-26 4.42090062e-11] [ 1.16731029e-26 5.57226169e-26 4.42090062e-11] [-1.17190651e-26 -5.58022264e-26 -4.42090062e-11] [-1.18109907e-26 -5.55899352e-26 -4.42090062e-11] [-1.17803485e-26 -5.57491537e-26 -4.42090062e-11] [-1.28056171e-09 -8.42945972e-10 -7.44752040e-10] [ 1.37029348e-09 -6.87525987e-10 -7.44752040e-10] [-8.97317701e-11 1.53047196e-09 -7.44752040e-10] [-1.28056171e-09 -8.42945972e-10 -7.44752040e-10] [ 1.37029348e-09 -6.87525987e-10 -7.44752040e-10] [-8.97317701e-11 1.53047196e-09 -7.44752040e-10] [-1.28056171e-09 -8.42945972e-10 -7.44752040e-10] [ 1.37029348e-09 -6.87525987e-10 -7.44752040e-10] [-8.97317701e-11 1.53047196e-09 -7.44752040e-10] [ 1.28056171e-09 8.42945972e-10 7.44752040e-10] [-1.37029348e-09 6.87525987e-10 7.44752040e-10] [ 8.97317701e-11 -1.53047196e-09 7.44752040e-10] [ 1.28056171e-09 8.42945972e-10 7.44752040e-10] [-1.37029348e-09 6.87525987e-10 7.44752040e-10] [ 8.97317701e-11 -1.53047196e-09 7.44752040e-10] [ 1.28056171e-09 8.42945972e-10 7.44752040e-10] [-1.37029348e-09 6.87525987e-10 7.44752040e-10] [ 8.97317701e-11 -1.53047196e-09 7.44752040e-10]] stress = [-1.00761657e-10 -1.00761657e-10 -5.37521803e-10 -1.54531552e-24 -6.76474781e-25 5.15724664e-26] energy per atom = -23.80954313906939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0