element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:51:52 -71.024114 0.341558 BFGS: 1 15:51:52 -71.328006 0.260499 BFGS: 2 15:51:52 -71.615681 0.329749 BFGS: 3 15:51:52 -71.922730 0.533272 BFGS: 4 15:51:52 -72.235730 0.709752 BFGS: 5 15:51:52 -72.547740 0.868399 BFGS: 6 15:51:52 -72.854699 1.031375 BFGS: 7 15:51:52 -73.160683 1.217997 BFGS: 8 15:51:52 -73.468820 1.390984 BFGS: 9 15:51:52 -73.773811 1.620357 BFGS: 10 15:51:52 -74.081444 1.837900 BFGS: 11 15:51:52 -74.394829 2.030489 BFGS: 12 15:51:52 -74.704962 2.257470 BFGS: 13 15:51:52 -75.017221 2.475062 BFGS: 14 15:51:52 -75.330420 2.684797 BFGS: 15 15:51:52 -75.639680 2.919798 BFGS: 16 15:51:52 -75.947762 3.140730 BFGS: 17 15:51:52 -76.260748 3.354044 BFGS: 18 15:51:52 -76.573786 3.566431 BFGS: 19 15:51:52 -76.880585 3.777451 BFGS: 20 15:51:52 -77.184435 3.987935 BFGS: 21 15:51:52 -77.483858 4.180639 BFGS: 22 15:51:52 -77.780882 4.373099 BFGS: 23 15:51:52 -78.075450 4.565483 BFGS: 24 15:51:52 -78.363126 4.737404 BFGS: 25 15:51:52 -78.645696 4.905321 BFGS: 26 15:51:52 -78.924224 5.068699 BFGS: 27 15:51:52 -79.196565 5.218194 BFGS: 28 15:51:52 -79.463321 5.361464 BFGS: 29 15:51:52 -79.719478 5.492290 BFGS: 30 15:51:52 -79.980418 5.624216 BFGS: 31 15:51:52 -80.230629 5.744450 BFGS: 32 15:51:52 -80.475410 5.857704 BFGS: 33 15:51:52 -80.714874 5.964289 BFGS: 34 15:51:52 -80.951088 6.062881 BFGS: 35 15:51:52 -81.204917 6.126321 BFGS: 36 15:51:52 -81.435079 6.172961 BFGS: 37 15:51:52 -81.653930 6.232881 BFGS: 38 15:51:52 -81.968716 6.247703 BFGS: 39 15:51:52 -82.317800 6.223737 BFGS: 40 15:51:52 -82.711597 6.152558 BFGS: 41 15:51:52 -83.187503 6.015036 BFGS: 42 15:51:52 -83.815120 5.771695 BFGS: 43 15:51:52 -84.755936 5.289765 BFGS: 44 15:51:52 -85.869040 6.337791 BFGS: 45 15:51:52 -88.516321 7.087981 BFGS: 46 15:51:52 -90.151990 7.523912 BFGS: 47 15:51:52 -91.544338 7.864467 BFGS: 48 15:51:52 -92.845257 8.142672 BFGS: 49 15:51:52 -94.203373 8.382922 BFGS: 50 15:51:52 -95.844572 8.595020 BFGS: 51 15:51:52 -98.348440 8.763037 BFGS: 52 15:51:52 -102.882011 8.780246 BFGS: 53 15:51:52 -110.563978 11.125475 BFGS: 54 15:51:52 -119.837469 9.444922 BFGS: 55 15:51:52 -123.270542 4.274850 BFGS: 56 15:51:52 -124.014833 4.155590 BFGS: 57 15:51:52 -124.405554 4.417827 BFGS: 58 15:51:52 -124.810691 4.609579 BFGS: 59 15:51:52 -125.227641 4.790060 BFGS: 60 15:51:52 -125.660791 4.956479 BFGS: 61 15:51:52 -126.113221 5.109333 BFGS: 62 15:51:52 -126.586814 5.250139 BFGS: 63 15:51:52 -127.082536 5.380637 BFGS: 64 15:51:52 -127.600723 5.502530 BFGS: 65 15:51:52 -128.141312 5.617330 BFGS: 66 15:51:52 -128.704006 5.726367 BFGS: 67 15:51:52 -129.288388 5.830790 BFGS: 68 15:51:52 -129.893994 5.931570 BFGS: 69 15:51:52 -130.520362 6.029544 BFGS: 70 15:51:52 -131.167060 6.125428 BFGS: 71 15:51:52 -131.833699 6.219843 BFGS: 72 15:51:52 -132.519950 6.313328 BFGS: 73 15:51:52 -133.225539 6.406358 BFGS: 74 15:51:52 -133.950255 6.499355 BFGS: 75 15:51:52 -134.693948 6.592695 BFGS: 76 15:51:52 -135.456524 6.686721 BFGS: 77 15:51:52 -136.237948 6.781746 BFGS: 78 15:51:53 -137.038240 6.878059 BFGS: 79 15:51:53 -137.857469 6.975932 BFGS: 80 15:51:53 -138.695759 7.075623 BFGS: 81 15:51:53 -139.553278 7.177379 BFGS: 82 15:51:53 -140.430246 7.281438 BFGS: 83 15:51:53 -141.326925 7.388033 BFGS: 84 15:51:53 -142.243627 7.497396 BFGS: 85 15:51:53 -143.180707 7.609757 BFGS: 86 15:51:53 -144.138567 7.725349 BFGS: 87 15:51:53 -145.117653 7.844406 BFGS: 88 15:51:53 -146.118462 7.967170 BFGS: 89 15:51:53 -147.141539 8.093889 BFGS: 90 15:51:53 -148.187478 8.224821 BFGS: 91 15:51:53 -149.256932 8.360234 BFGS: 92 15:51:53 -150.350608 8.500410 BFGS: 93 15:51:53 -151.469276 8.645645 BFGS: 94 15:51:53 -152.613776 8.796255 BFGS: 95 15:51:53 -153.785024 8.952577 BFGS: 96 15:51:53 -154.984025 9.114975 BFGS: 97 15:51:53 -156.211889 9.283850 BFGS: 98 15:51:53 -157.469856 9.459653 BFGS: 99 15:51:53 -158.759337 9.642905 BFGS: 100 15:51:53 -160.081964 9.834228 BFGS: 101 15:51:53 -161.439671 10.034390 BFGS: 102 15:51:53 -162.834811 10.244359 BFGS: 103 15:51:53 -164.270322 10.465388 BFGS: 104 15:51:53 -165.749962 10.699125 BFGS: 105 15:51:53 -167.278653 10.947771 BFGS: 106 15:51:53 -168.862982 11.214278 BFGS: 107 15:51:53 -170.511941 11.502601 BFGS: 108 15:51:53 -172.238057 11.818112 BFGS: 109 15:51:53 -174.059117 12.168061 BFGS: 110 15:51:53 -176.000798 12.562244 BFGS: 111 15:51:53 -178.100515 13.013590 BFGS: 112 15:51:53 -180.412219 13.538203 BFGS: 113 15:51:53 -183.008977 14.152770 BFGS: 114 15:51:53 -185.971094 14.864511 BFGS: 115 15:51:53 -189.333762 15.648274 BFGS: 116 15:51:53 -192.994889 16.424516 BFGS: 117 15:51:53 -196.708283 17.088082 BFGS: 118 15:51:53 -200.272484 17.587520 BFGS: 119 15:51:53 -203.628067 17.931094 BFGS: 120 15:51:53 -206.781893 18.142754 BFGS: 121 15:51:53 -209.757074 18.244894 BFGS: 122 15:51:53 -212.568318 18.254382 BFGS: 123 15:51:53 -215.219695 18.185697 BFGS: 124 15:51:53 -217.716155 18.055093 BFGS: 125 15:51:53 -220.076359 17.880663 BFGS: 126 15:51:53 -222.330409 17.679608 BFGS: 127 15:51:53 -224.512789 17.466300 BFGS: 128 15:51:53 -226.656366 17.251363 BFGS: 129 15:51:53 -228.788718 17.041688 BFGS: 130 15:51:53 -230.930812 16.841041 BFGS: 131 15:51:53 -233.097306 16.650861 BFGS: 132 15:51:53 -235.297641 16.471051 BFGS: 133 15:51:53 -237.537311 16.767900 BFGS: 134 15:51:53 -239.819008 17.946218 BFGS: 135 15:51:53 -242.143508 19.043551 BFGS: 136 15:51:53 -244.510327 20.066433 BFGS: 137 15:51:53 -246.918181 21.020423 BFGS: 138 15:51:53 -249.365281 21.910043 BFGS: 139 15:51:53 -251.849537 22.738787 BFGS: 140 15:51:53 -254.368667 23.509216 BFGS: 141 15:51:53 -256.920267 24.223039 BFGS: 142 15:51:53 -259.501838 24.881151 BFGS: 143 15:51:53 -262.110784 25.483802 BFGS: 144 15:51:53 -264.744399 26.030599 BFGS: 145 15:51:53 -267.399838 26.520689 BFGS: 146 15:51:53 -270.074071 26.952776 BFGS: 147 15:51:53 -272.763853 27.325145 BFGS: 148 15:51:53 -275.465694 27.635604 BFGS: 149 15:51:53 -278.175825 27.881606 BFGS: 150 15:51:53 -280.890162 28.060176 BFGS: 151 15:51:53 -283.604284 28.167950 BFGS: 152 15:51:53 -286.313394 28.201197 BFGS: 153 15:51:53 -289.012293 28.155731 BFGS: 154 15:51:53 -291.695344 28.026921 BFGS: 155 15:51:53 -294.356446 27.809672 BFGS: 156 15:51:53 -296.988986 27.498321 BFGS: 157 15:51:53 -299.585807 27.086580 BFGS: 158 15:51:53 -302.139155 26.567457 BFGS: 159 15:51:53 -304.640624 25.933156 BFGS: 160 15:51:53 -307.081088 25.174896 BFGS: 161 15:51:53 -309.450628 24.282715 BFGS: 162 15:51:53 -311.738426 23.245225 BFGS: 163 15:51:53 -313.932648 22.049226 BFGS: 164 15:51:53 -316.020290 20.679166 BFGS: 165 15:51:53 -317.986966 19.116325 BFGS: 166 15:51:53 -319.816638 17.337461 BFGS: 167 15:51:53 -321.491197 15.312485 BFGS: 168 15:51:53 -322.989833 12.999912 BFGS: 169 15:51:53 -324.287916 10.336637 BFGS: 170 15:51:53 -325.354632 7.208895 BFGS: 171 15:51:53 -326.145701 3.322575 BFGS: 172 15:51:53 -326.680882 1.221471 BFGS: 173 15:51:53 -327.172900 0.067294 BFGS: 174 15:51:53 -327.645154 0.822315 BFGS: 175 15:51:53 -328.104138 1.518265 BFGS: 176 15:51:53 -328.520015 1.324660 BFGS: 177 15:51:53 -328.982331 2.975866 BFGS: 178 15:51:53 -329.404087 3.524804 BFGS: 179 15:51:53 -329.803803 2.602028 BFGS: 180 15:51:53 -330.212475 4.555473 BFGS: 181 15:51:53 -330.599489 5.070613 BFGS: 182 15:51:53 -330.923225 3.107348 BFGS: 183 15:51:53 -331.342972 6.013609 BFGS: 184 15:51:53 -331.700165 6.429145 BFGS: 185 15:51:53 -331.959398 4.041613 BFGS: 186 15:51:53 -332.396830 6.853952 BFGS: 187 15:51:53 -332.733682 7.230413 BFGS: 188 15:51:53 -332.784545 11.403973 BFGS: 189 15:51:53 -333.832249 3.712347 BFGS: 190 15:51:54 -334.224078 3.805780 BFGS: 191 15:51:54 -334.557263 5.739363 BFGS: 192 15:51:54 -335.043641 3.820238 BFGS: 193 15:51:54 -335.453227 3.884488 BFGS: 194 15:51:54 -335.976568 7.836589 BFGS: 195 15:51:54 -336.664204 2.930342 BFGS: 196 15:51:54 -337.349530 1.356350 BFGS: 197 15:51:54 -337.823907 1.628341 BFGS: 198 15:51:54 -338.244287 1.063999 BFGS: 199 15:51:54 -338.658212 0.114653 BFGS: 200 15:51:54 -339.058706 0.868619 BFGS: 201 15:51:54 -339.454205 1.334201 BFGS: 202 15:51:54 -339.851943 0.643620 BFGS: 203 15:51:54 -340.243964 0.913087 BFGS: 204 15:51:54 -340.586266 2.767215 BFGS: 205 15:51:54 -341.027360 2.071858 BFGS: 206 15:51:54 -341.403544 2.606794 BFGS: 207 15:51:54 -341.740655 3.391469 BFGS: 208 15:51:54 -342.180759 1.353458 BFGS: 209 15:51:54 -342.553558 1.227574 BFGS: 210 15:51:54 -342.603526 8.192534 BFGS: 211 15:51:54 -343.293943 1.402791 BFGS: 212 15:51:54 -343.668200 1.440015 BFGS: 213 15:51:54 -344.024586 3.422731 BFGS: 214 15:51:54 -344.425321 1.351017 BFGS: 215 15:51:54 -344.800081 1.338964 BFGS: 216 15:51:54 -344.945613 7.676296 BFGS: 217 15:51:54 -345.585175 0.789398 BFGS: 218 15:51:54 -345.964278 0.545137 BFGS: 219 15:51:54 -346.331151 0.735541 BFGS: 220 15:51:54 -346.692086 0.957020 BFGS: 221 15:51:54 -347.050541 1.077829 BFGS: 222 15:51:54 -346.627975 12.054573 BFGS: 223 15:51:54 -347.757501 1.307821 BFGS: 224 15:51:54 -348.118659 0.734645 BFGS: 225 15:51:54 -348.473735 0.523016 BFGS: 226 15:51:54 -348.818747 0.848667 BFGS: 227 15:51:54 -349.162839 1.093764 BFGS: 228 15:51:54 -349.373960 5.405575 BFGS: 229 15:51:54 -349.844470 1.139562 BFGS: 230 15:51:54 -350.187291 0.676999 BFGS: 231 15:51:54 -350.523909 1.369488 BFGS: 232 15:51:54 -350.858714 0.755781 BFGS: 233 15:51:54 -351.190667 0.825026 BFGS: 234 15:51:54 -351.425064 5.080762 BFGS: 235 15:51:54 -351.855237 0.864653 BFGS: 236 15:51:54 -352.189856 0.798582 BFGS: 237 15:51:54 -352.509339 2.574976 BFGS: 238 15:51:54 -352.850930 0.714614 BFGS: 239 15:51:54 -353.179097 0.664187 BFGS: 240 15:51:54 -353.316505 5.652375 BFGS: 241 15:51:54 -353.828700 0.586492 BFGS: 242 15:51:54 -354.155918 0.390411 BFGS: 243 15:51:54 -354.477269 0.691677 BFGS: 244 15:51:54 -354.791780 0.729775 BFGS: 245 15:51:54 -355.105787 0.931590 BFGS: 246 15:51:54 -355.309412 3.964754 BFGS: 247 15:51:54 -355.728878 1.175666 BFGS: 248 15:51:54 -356.044074 0.850397 BFGS: 249 15:51:54 -356.353569 0.584019 BFGS: 250 15:51:54 -356.658403 1.011139 BFGS: 251 15:51:54 -356.963241 1.079288 BFGS: 252 15:51:54 -356.837179 8.446259 BFGS: 253 15:51:54 -357.566533 1.277918 BFGS: 254 15:51:54 -357.873542 0.782212 BFGS: 255 15:51:54 -358.175644 0.371270 BFGS: 256 15:51:54 -358.469979 0.837432 BFGS: 257 15:51:54 -358.763703 1.048110 BFGS: 258 15:51:54 -359.052636 1.653991 BFGS: 259 15:51:54 -359.351561 0.876815 BFGS: 260 15:51:54 -359.643715 0.727081 BFGS: 261 15:51:54 -359.773299 5.885183 BFGS: 262 15:51:54 -360.218316 0.928951 BFGS: 263 15:51:54 -360.509853 0.469302 BFGS: 264 15:51:54 -360.797236 0.993008 BFGS: 265 15:51:54 -361.079261 0.503587 BFGS: 266 15:51:54 -361.360539 0.633588 BFGS: 267 15:51:54 -361.620530 2.656688 BFGS: 268 15:51:54 -361.922143 0.620383 BFGS: 269 15:51:54 -362.203360 0.521385 BFGS: 270 15:51:54 -362.459117 2.589647 BFGS: 271 15:51:54 -362.756372 0.575749 BFGS: 272 15:51:54 -363.034128 0.472104 BFGS: 273 15:51:54 -363.292095 2.195388 BFGS: 274 15:51:54 -363.579647 0.599426 BFGS: 275 15:51:54 -363.853212 0.464204 BFGS: 276 15:51:54 -364.102553 2.161142 BFGS: 277 15:51:54 -364.390198 0.737431 BFGS: 278 15:51:54 -364.659987 0.588566 BFGS: 279 15:51:54 -364.915925 1.469838 BFGS: 280 15:51:54 -365.188736 0.865071 BFGS: 281 15:51:54 -365.453725 0.773271 BFGS: 282 15:51:54 -365.684788 2.153793 BFGS: 283 15:51:54 -365.974076 1.057739 BFGS: 284 15:51:54 -366.236289 0.856025 BFGS: 285 15:51:54 -366.490519 0.876658 BFGS: 286 15:51:54 -366.749909 1.056819 BFGS: 287 15:51:54 -367.006529 1.004146 BFGS: 288 15:51:54 -367.083356 5.198742 BFGS: 289 15:51:54 -367.511821 1.258163 BFGS: 290 15:51:54 -367.768343 0.878772 BFGS: 291 15:51:54 -368.021291 0.254168 BFGS: 292 15:51:54 -368.268864 0.944486 BFGS: 293 15:51:54 -368.516186 1.089584 BFGS: 294 15:51:54 -368.748967 1.962220 BFGS: 295 15:51:54 -369.010935 0.986185 BFGS: 296 15:51:54 -369.258138 0.758027 BFGS: 297 15:51:54 -369.488931 1.849831 BFGS: 298 15:51:54 -369.743406 0.909737 BFGS: 299 15:51:55 -369.987152 0.687323 BFGS: 300 15:51:55 -370.214193 1.932060 BFGS: 301 15:51:55 -370.465867 0.830858 BFGS: 302 15:51:55 -370.706300 0.618185 BFGS: 303 15:51:55 -370.930307 1.950156 BFGS: 304 15:51:55 -371.178680 0.770831 BFGS: 305 15:51:55 -371.415927 0.572458 BFGS: 306 15:51:55 -371.636591 1.958544 BFGS: 307 15:51:55 -371.882168 0.738105 BFGS: 308 15:51:55 -372.116350 0.551027 BFGS: 309 15:51:55 -372.335033 1.864316 BFGS: 310 15:51:55 -372.576536 0.731092 BFGS: 311 15:51:55 -372.807607 0.561912 BFGS: 312 15:51:55 -373.022569 1.835998 BFGS: 313 15:51:55 -373.261696 0.758938 BFGS: 314 15:51:55 -373.489783 0.592703 BFGS: 315 15:51:55 -373.704095 1.631577 BFGS: 316 15:51:55 -373.937862 0.796347 BFGS: 317 15:51:55 -374.162781 0.649842 BFGS: 318 15:51:55 -374.371017 1.720413 BFGS: 319 15:51:55 -374.604816 0.861540 BFGS: 320 15:51:55 -374.826963 0.694386 BFGS: 321 15:51:55 -375.037779 1.356495 BFGS: 322 15:51:55 -375.263298 0.890955 BFGS: 323 15:51:55 -375.482160 0.760580 BFGS: 324 15:51:55 -375.679331 1.878238 BFGS: 325 15:51:55 -375.912622 0.964073 BFGS: 326 15:51:55 -376.129276 0.761749 BFGS: 327 15:51:55 -376.338675 1.007060 BFGS: 328 15:51:55 -376.554599 0.922943 BFGS: 329 15:51:55 -376.767421 0.831547 BFGS: 330 15:51:55 -376.919091 3.237263 BFGS: 331 15:51:55 -377.186704 1.036795 BFGS: 332 15:51:55 -377.398686 0.733785 BFGS: 333 15:51:55 -377.607594 0.470399 BFGS: 334 15:51:55 -377.813751 0.835721 BFGS: 335 15:51:55 -378.019937 0.885257 BFGS: 336 15:51:55 -378.005887 6.524898 BFGS: 337 15:51:55 -378.428940 1.037890 BFGS: 338 15:51:55 -378.636311 0.639749 BFGS: 339 15:51:55 -378.840992 0.281643 BFGS: 340 15:51:55 -379.041342 0.690443 BFGS: 341 15:51:55 -379.241327 0.864184 BFGS: 342 15:51:55 -379.443495 0.746719 BFGS: 343 15:51:55 -379.642648 0.669313 BFGS: 344 15:51:55 -379.841063 0.691071 BFGS: 345 15:51:55 -379.794679 7.412374 BFGS: 346 15:51:55 -380.234132 0.854189 BFGS: 347 15:51:55 -380.433489 0.432214 BFGS: 348 15:51:55 -380.630387 0.493700 BFGS: 349 15:51:55 -380.823237 0.448222 BFGS: 350 15:51:55 -381.015405 0.643795 BFGS: 351 15:51:55 -381.211400 0.428944 BFGS: 352 15:51:55 -381.401833 0.422810 BFGS: 353 15:51:55 -381.590558 0.650785 BFGS: 354 15:51:55 -381.782139 0.503002 BFGS: 355 15:51:55 -381.971555 0.479831 BFGS: 356 15:51:55 -382.158643 0.589065 BFGS: 357 15:51:55 -382.344089 0.816747 BFGS: 358 15:51:55 -382.538069 0.483226 BFGS: 359 15:51:55 -382.725502 0.476777 BFGS: 360 15:51:55 -382.266836 11.661121 BFGS: 361 15:51:55 -383.095632 0.569114 BFGS: 362 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-459.593294 0.041895 BFGS: 9918 15:53:26 -459.593194 0.010302 BFGS: 9919 15:53:26 -459.593089 0.016290 BFGS: 9920 15:53:26 -459.592986 0.010661 BFGS: 9921 15:53:26 -459.592879 0.033784 BFGS: 9922 15:53:26 -459.592774 0.042706 BFGS: 9923 15:53:26 -459.592674 0.006553 BFGS: 9924 15:53:26 -459.592568 0.027421 BFGS: 9925 15:53:26 -459.592461 0.043851 BFGS: 9926 15:53:26 -459.592356 0.047207 BFGS: 9927 15:53:26 -459.592150 0.221992 BFGS: 9928 15:53:26 -459.592149 0.044267 BFGS: 9929 15:53:26 -459.592047 0.028329 BFGS: 9930 15:53:26 -459.591944 0.018860 BFGS: 9931 15:53:26 -459.591838 0.033890 BFGS: 9932 15:53:26 -459.591733 0.039766 BFGS: 9933 15:53:26 -459.591624 0.060753 BFGS: 9934 15:53:26 -459.591524 0.038846 BFGS: 9935 15:53:26 -459.591421 0.033686 BFGS: 9936 15:53:26 -459.591280 0.134073 BFGS: 9937 15:53:26 -459.591210 0.043575 BFGS: 9938 15:53:26 -459.591108 0.030181 BFGS: 9939 15:53:26 -459.591004 0.030362 BFGS: 9940 15:53:26 -459.590899 0.036336 BFGS: 9941 15:53:26 -459.590794 0.037381 BFGS: 9942 15:53:26 -459.589367 0.785034 BFGS: 9943 15:53:26 -459.590584 0.047517 BFGS: 9944 15:53:26 -459.590483 0.025875 BFGS: 9945 15:53:26 -459.590380 0.004761 BFGS: 9946 15:53:26 -459.590273 0.027942 BFGS: 9947 15:53:26 -459.590166 0.044843 BFGS: 9948 15:53:26 -459.590061 0.049674 BFGS: 9949 15:53:26 -459.589928 0.124726 BFGS: 9950 15:53:26 -459.589853 0.041510 BFGS: 9951 15:53:26 -459.589751 0.030268 BFGS: 9952 15:53:26 -459.589644 0.040962 BFGS: 9953 15:53:26 -459.589540 0.038080 BFGS: 9954 15:53:26 -459.589436 0.035826 BFGS: 9955 15:53:26 -459.589053 0.361166 BFGS: 9956 15:53:26 -459.589225 0.046257 BFGS: 9957 15:53:26 -459.589124 0.027045 BFGS: 9958 15:53:26 -459.589020 0.009872 BFGS: 9959 15:53:26 -459.588914 0.030625 BFGS: 9960 15:53:26 -459.588807 0.042429 BFGS: 9961 15:53:26 -459.588706 0.022070 BFGS: 9962 15:53:26 -459.588602 0.002154 BFGS: 9963 15:53:26 -459.588496 0.026270 BFGS: 9964 15:53:26 -459.588388 0.046486 BFGS: 9965 15:53:26 -459.588280 0.061574 BFGS: 9966 15:53:26 -459.588178 0.048800 BFGS: 9967 15:53:26 -459.588068 0.068507 BFGS: 9968 15:53:26 -459.587970 0.038261 BFGS: 9969 15:53:26 -459.587866 0.032817 BFGS: 9970 15:53:26 -459.587732 0.121510 BFGS: 9971 15:53:26 -459.587655 0.043178 BFGS: 9972 15:53:26 -459.587552 0.030509 BFGS: 9973 15:53:26 -459.587447 0.034027 BFGS: 9974 15:53:26 -459.587342 0.036869 BFGS: 9975 15:53:26 -459.587237 0.036692 BFGS: 9976 15:53:26 -459.531884 5.188099 BFGS: 9977 15:53:26 -459.587025 0.049554 BFGS: 9978 15:53:26 -459.586924 0.026337 BFGS: 9979 15:53:26 -459.586820 0.003260 BFGS: 9980 15:53:26 -459.586714 0.026783 BFGS: 9981 15:53:26 -459.586606 0.045624 BFGS: 9982 15:53:26 -459.586498 0.056944 BFGS: 9983 15:53:26 -459.586400 0.016768 BFGS: 9984 15:53:26 -459.586295 0.013987 BFGS: 9985 15:53:26 -459.586172 0.093234 BFGS: 9986 15:53:26 -459.586081 0.045087 BFGS: 9987 15:53:26 -459.585978 0.032005 BFGS: 9988 15:53:26 -459.585873 0.034899 BFGS: 9989 15:53:26 -459.585767 0.036694 BFGS: 9990 15:53:26 -459.585662 0.036471 BFGS: 9991 15:53:26 -459.551637 4.043563 BFGS: 9992 15:53:26 -459.585450 0.049141 BFGS: 9993 15:53:26 -459.585348 0.025944 BFGS: 9994 15:53:26 -459.585245 0.002872 BFGS: 9995 15:53:26 -459.585138 0.026501 BFGS: 9996 15:53:26 -459.585030 0.045833 BFGS: 9997 15:53:26 -459.584922 0.058620 BFGS: 9998 15:53:26 -459.584822 0.030968 BFGS: 9999 15:53:26 -459.584719 0.002997 BFGS: 10000 15:53:26 -459.584612 0.026192 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.025996811143681235 eV/Angstrom Maximum stress component: 0.0005799736596588125 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'] basis = [[0.11134739 0.11134739 0.11134739] [0.38865261 0.88865261 0.61134739] [0.88865261 0.61134739 0.38865261] [0.61134739 0.38865261 0.88865261] [0.61134739 0.61134739 0.61134739] [0.88865261 0.38865261 0.11134739] [0.38865261 0.11134739 0.88865261] [0.11134739 0.88865261 0.38865261] [0.88865261 0.88865261 0.88865261] [0.61134739 0.11134739 0.38865261] [0.11134739 0.38865261 0.61134739] [0.38865261 0.61134739 0.11134739] [0.38865261 0.38865261 0.38865261] [0.11134739 0.61134739 0.88865261] [0.61134739 0.88865261 0.11134739] [0.88865261 0.11134739 0.61134739]] cellpar = Cell([[3.87233800319633, -1.8524315413535584e-36, 0.0], [-3.3123066751952294e-38, 3.87233800319633, 0.0], [0.0, 0.0, 3.87233800319633]]) forces = [[ 0.02599681 0.02599681 0.02599681] [-0.02599681 -0.02599681 0.02599681] [-0.02599681 0.02599681 -0.02599681] [ 0.02599681 -0.02599681 -0.02599681] [ 0.02599681 0.02599681 0.02599681] [-0.02599681 -0.02599681 0.02599681] [-0.02599681 0.02599681 -0.02599681] [ 0.02599681 -0.02599681 -0.02599681] [-0.02599681 -0.02599681 -0.02599681] [ 0.02599681 0.02599681 -0.02599681] [ 0.02599681 -0.02599681 0.02599681] [-0.02599681 0.02599681 0.02599681] [-0.02599681 -0.02599681 -0.02599681] [ 0.02599681 0.02599681 -0.02599681] [ 0.02599681 -0.02599681 0.02599681] [-0.02599681 0.02599681 0.02599681]] stress = [5.79973660e-04 5.79973660e-04 5.79973660e-04 0.00000000e+00 0.00000000e+00 4.91010403e-31] energy per atom = -28.724038253376754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0