element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 14:57:12 -44.880925 24.879241 BFGS: 1 14:57:12 -49.583818 21.748953 BFGS: 2 14:57:12 -53.668846 22.860836 BFGS: 3 14:57:12 -58.705863 17.499140 BFGS: 4 14:57:13 -63.095446 14.976750 BFGS: 5 14:57:13 -66.173298 14.517204 BFGS: 6 14:57:13 -69.181002 10.693937 BFGS: 7 14:57:13 -71.631333 8.877638 BFGS: 8 14:57:13 -73.308900 8.798276 BFGS: 9 14:57:13 -74.742805 5.876755 BFGS: 10 14:57:13 -75.770037 3.573757 BFGS: 11 14:57:13 -76.308569 3.473753 BFGS: 12 14:57:13 -76.530282 3.107559 BFGS: 13 14:57:13 -76.685189 3.195880 BFGS: 14 14:57:13 -77.002910 3.332598 BFGS: 15 14:57:13 -77.310498 3.457338 BFGS: 16 14:57:13 -77.625127 3.619235 BFGS: 17 14:57:13 -77.966126 3.760751 BFGS: 18 14:57:13 -78.344138 3.893679 BFGS: 19 14:57:13 -78.767223 4.051497 BFGS: 20 14:57:13 -79.242116 4.197239 BFGS: 21 14:57:13 -79.775140 4.338514 BFGS: 22 14:57:13 -80.371989 4.484230 BFGS: 23 14:57:13 -81.038009 4.658305 BFGS: 24 14:57:13 -81.778809 4.844025 BFGS: 25 14:57:13 -82.599944 5.027694 BFGS: 26 14:57:13 -83.510877 5.208130 BFGS: 27 14:57:13 -84.532476 5.541218 BFGS: 28 14:57:13 -85.724782 6.371032 BFGS: 29 14:57:13 -87.236088 7.662946 BFGS: 30 14:57:13 -88.835179 9.077684 BFGS: 31 14:57:13 -90.619229 10.185191 BFGS: 32 14:57:13 -92.433449 9.564184 BFGS: 33 14:57:13 -93.838025 6.740908 BFGS: 34 14:57:13 -94.511213 6.303051 BFGS: 35 14:57:13 -95.114407 6.873454 BFGS: 36 14:57:13 -95.713131 7.337227 BFGS: 37 14:57:13 -96.321454 7.805246 BFGS: 38 14:57:13 -96.946182 8.060705 BFGS: 39 14:57:13 -97.580727 8.388727 BFGS: 40 14:57:13 -98.088764 9.425989 BFGS: 41 14:57:13 -99.057869 8.765415 BFGS: 42 14:57:13 -100.360744 8.767440 BFGS: 43 14:57:13 -101.955944 7.736537 BFGS: 44 14:57:14 -103.811349 7.450498 BFGS: 45 14:57:14 -105.834757 6.901929 BFGS: 46 14:57:14 -107.519705 6.130606 BFGS: 47 14:57:14 -108.205480 6.164810 BFGS: 48 14:57:14 -108.800281 7.078141 BFGS: 49 14:57:14 -109.410076 7.657711 BFGS: 50 14:57:14 -110.005013 7.912154 BFGS: 51 14:57:14 -110.591200 8.055406 BFGS: 52 14:57:14 -111.171802 8.126395 BFGS: 53 14:57:14 -111.764221 8.162504 BFGS: 54 14:57:14 -112.387108 8.252521 BFGS: 55 14:57:14 -113.064638 8.452131 BFGS: 56 14:57:14 -113.819271 8.495931 BFGS: 57 14:57:14 -114.679166 8.376399 BFGS: 58 14:57:14 -115.668655 8.122319 BFGS: 59 14:57:14 -116.803606 7.738259 BFGS: 60 14:57:14 -118.097413 7.238317 BFGS: 61 14:57:14 -119.406784 6.703316 BFGS: 62 14:57:14 -120.686577 6.590433 BFGS: 63 14:57:14 -121.929258 7.108903 BFGS: 64 14:57:14 -123.136550 7.624455 BFGS: 65 14:57:14 -124.332409 8.149650 BFGS: 66 14:57:14 -125.513842 8.678855 BFGS: 67 14:57:14 -126.665479 9.243865 BFGS: 68 14:57:14 -127.774889 10.039138 BFGS: 69 14:57:14 -128.843323 11.018980 BFGS: 70 14:57:14 -129.888626 12.182380 BFGS: 71 14:57:14 -130.917038 13.233769 BFGS: 72 14:57:14 -131.953090 14.345379 BFGS: 73 14:57:14 -132.979765 15.397583 BFGS: 74 14:57:14 -134.023443 16.422823 BFGS: 75 14:57:14 -135.075719 17.194204 BFGS: 76 14:57:14 -136.153307 17.647753 BFGS: 77 14:57:14 -137.248693 17.710761 BFGS: 78 14:57:14 -138.375464 17.331927 BFGS: 79 14:57:14 -139.523909 16.643444 BFGS: 80 14:57:14 -140.701747 15.580293 BFGS: 81 14:57:14 -141.895416 15.108803 BFGS: 82 14:57:15 -143.101080 15.246484 BFGS: 83 14:57:15 -144.312153 15.320939 BFGS: 84 14:57:15 -145.523664 15.259673 BFGS: 85 14:57:15 -146.723908 15.138671 BFGS: 86 14:57:15 -147.908442 14.887818 BFGS: 87 14:57:15 -149.070918 14.617489 BFGS: 88 14:57:15 -150.211300 14.248661 BFGS: 89 14:57:15 -151.333752 13.868023 BFGS: 90 14:57:15 -152.441096 13.377889 BFGS: 91 14:57:15 -153.538038 13.367259 BFGS: 92 14:57:15 -154.619194 14.071774 BFGS: 93 14:57:15 -155.683383 15.403645 BFGS: 94 14:57:15 -156.725385 16.726388 BFGS: 95 14:57:15 -157.742577 18.026034 BFGS: 96 14:57:15 -158.734231 19.299033 BFGS: 97 14:57:15 -159.702449 20.536087 BFGS: 98 14:57:15 -160.648535 21.752694 BFGS: 99 14:57:15 -161.578966 22.927423 BFGS: 100 14:57:15 -162.499711 24.089824 BFGS: 101 14:57:15 -163.421549 25.212486 BFGS: 102 14:57:15 -164.347414 26.323669 BFGS: 103 14:57:15 -165.283357 27.377578 BFGS: 104 14:57:15 -166.226255 28.417652 BFGS: 105 14:57:15 -167.178641 29.393617 BFGS: 106 14:57:15 -168.143944 31.755412 BFGS: 107 14:57:16 -169.124262 34.840482 BFGS: 108 14:57:16 -170.118571 38.078080 BFGS: 109 14:57:16 -171.134674 41.579830 BFGS: 110 14:57:16 -172.164917 45.224124 BFGS: 111 14:57:16 -173.223588 49.201964 BFGS: 112 14:57:16 -174.297017 53.266469 BFGS: 113 14:57:16 -175.408065 57.730960 BFGS: 114 14:57:16 -176.528929 62.231587 BFGS: 115 14:57:16 -177.679389 67.041263 BFGS: 116 14:57:16 -178.832605 71.843905 BFGS: 117 14:57:16 -179.996206 76.760814 BFGS: 118 14:57:16 -181.152368 81.595075 BFGS: 119 14:57:17 -182.302242 86.333119 BFGS: 120 14:57:17 -183.427959 90.839944 BFGS: 121 14:57:17 -184.543877 95.033348 BFGS: 122 14:57:17 -185.635593 98.929261 BFGS: 123 14:57:17 -186.732499 102.205899 BFGS: 124 14:57:17 -187.800821 105.404820 BFGS: 125 14:57:17 -188.891361 107.612052 BFGS: 126 14:57:17 -189.980750 109.641940 BFGS: 127 14:57:17 -191.102329 110.896135 BFGS: 128 14:57:17 -192.250286 111.772680 BFGS: 129 14:57:18 -193.401930 112.165173 BFGS: 130 14:57:18 -194.552901 112.256724 BFGS: 131 14:57:18 -195.690961 112.038364 BFGS: 132 14:57:18 -196.822386 111.542697 BFGS: 133 14:57:18 -197.945103 110.781406 BFGS: 134 14:57:18 -199.073190 109.757289 BFGS: 135 14:57:18 -200.202828 108.482784 BFGS: 136 14:57:18 -201.351490 106.903412 BFGS: 137 14:57:18 -202.513140 105.040635 BFGS: 138 14:57:18 -203.723764 102.795653 BFGS: 139 14:57:19 -204.964132 100.185039 BFGS: 140 14:57:19 -206.286632 97.126004 BFGS: 141 14:57:19 -207.645099 93.772636 BFGS: 142 14:57:19 -209.130342 89.906311 BFGS: 143 14:57:19 -210.647991 89.472563 BFGS: 144 14:57:19 -212.352788 91.237198 BFGS: 145 14:57:19 -214.115448 92.883585 BFGS: 146 14:57:19 -216.116791 94.685592 BFGS: 147 14:57:20 -218.080922 96.303072 BFGS: 148 14:57:20 -220.101496 97.881230 BFGS: 149 14:57:20 -222.114687 99.238944 BFGS: 150 14:57:20 -224.232192 100.444224 BFGS: 151 14:57:20 -226.382625 101.079272 BFGS: 152 14:57:21 -228.662748 100.839525 BFGS: 153 14:57:21 -231.180893 99.255582 BFGS: 154 14:57:21 -234.030681 95.799068 BFGS: 155 14:57:21 -237.240067 91.468657 BFGS: 156 14:57:21 -240.476938 85.874490 BFGS: 157 14:57:21 -244.046770 80.203392 BFGS: 158 14:57:22 -247.325423 74.144708 BFGS: 159 14:57:22 -250.770227 68.576904 BFGS: 160 14:57:22 -253.879572 62.897746 BFGS: 161 14:57:22 -257.042883 57.918758 BFGS: 162 14:57:22 -259.986455 52.923001 BFGS: 163 14:57:22 -262.894198 49.697891 BFGS: 164 14:57:23 -265.676572 46.159528 BFGS: 165 14:57:23 -268.413489 42.665024 BFGS: 166 14:57:23 -271.051565 41.989026 BFGS: 167 14:57:23 -273.672477 40.863521 BFGS: 168 14:57:23 -276.228680 39.980129 BFGS: 169 14:57:23 -278.779009 38.485928 BFGS: 170 14:57:23 -281.293214 37.204680 BFGS: 171 14:57:24 -283.802776 35.464779 BFGS: 172 14:57:24 -286.294835 33.895703 BFGS: 173 14:57:24 -288.768255 32.016686 BFGS: 174 14:57:24 -291.217560 30.274454 BFGS: 175 14:57:24 -293.627001 28.339186 BFGS: 176 14:57:24 -295.994791 26.493257 BFGS: 177 14:57:25 -298.302184 24.509310 BFGS: 178 14:57:25 -300.549675 22.561396 BFGS: 179 14:57:25 -302.716744 20.520971 BFGS: 180 14:57:25 -304.804680 20.138105 BFGS: 181 14:57:25 -306.789536 23.271785 BFGS: 182 14:57:25 -308.684575 26.181008 BFGS: 183 14:57:25 -310.478396 28.920135 BFGS: 184 14:57:25 -312.202093 31.375002 BFGS: 185 14:57:25 -313.851899 33.773472 BFGS: 186 14:57:25 -315.475538 35.901603 BFGS: 187 14:57:25 -317.055905 38.213587 BFGS: 188 14:57:25 -318.581444 39.898335 BFGS: 189 14:57:25 -319.836210 41.708072 BFGS: 190 14:57:26 -320.913165 40.351811 BFGS: 191 14:57:26 -321.886822 40.872833 BFGS: 192 14:57:26 -322.870253 35.453153 BFGS: 193 14:57:26 -324.031428 33.250314 BFGS: 194 14:57:26 -325.271779 29.777926 BFGS: 195 14:57:26 -326.561534 28.824377 BFGS: 196 14:57:26 -327.921194 29.644845 BFGS: 197 14:57:26 -329.302149 30.299572 BFGS: 198 14:57:26 -330.731608 30.717301 BFGS: 199 14:57:26 -332.155641 30.942019 BFGS: 200 14:57:26 -333.604358 30.863168 BFGS: 201 14:57:26 -335.023869 30.557928 BFGS: 202 14:57:27 -336.454925 29.850868 BFGS: 203 14:57:27 -337.837162 28.909410 BFGS: 204 14:57:27 -339.242215 27.459188 BFGS: 205 14:57:27 -340.600192 25.879463 BFGS: 206 14:57:27 -342.043383 23.668982 BFGS: 207 14:57:27 -343.460081 21.658453 BFGS: 208 14:57:27 -345.103989 18.959973 BFGS: 209 14:57:27 -346.720556 17.034309 BFGS: 210 14:57:27 -348.778929 14.889422 BFGS: 211 14:57:27 -350.812172 13.655448 BFGS: 212 14:57:27 -352.440342 14.872074 BFGS: 213 14:57:28 -354.167435 16.118228 BFGS: 214 14:57:28 -355.809062 16.936295 BFGS: 215 14:57:28 -357.291331 19.728901 BFGS: 216 14:57:28 -358.530805 19.625803 BFGS: 217 14:57:28 -359.659769 21.246056 BFGS: 218 14:57:28 -360.608803 22.521222 BFGS: 219 14:57:28 -361.483412 24.124167 BFGS: 220 14:57:28 -362.320805 24.511240 BFGS: 221 14:57:28 -363.215570 24.260199 BFGS: 222 14:57:28 -364.200612 23.728065 BFGS: 223 14:57:29 -365.235065 23.157560 BFGS: 224 14:57:29 -366.202499 23.601027 BFGS: 225 14:57:29 -367.058911 23.888776 BFGS: 226 14:57:29 -367.695365 24.647510 BFGS: 227 14:57:29 -368.045898 25.668560 BFGS: 228 14:57:29 -368.321099 25.710015 BFGS: 229 14:57:29 -368.810447 25.648767 BFGS: 230 14:57:29 -369.156641 23.288064 BFGS: 231 14:57:29 -369.477008 22.709067 BFGS: 232 14:57:30 -369.755202 21.711110 BFGS: 233 14:57:30 -370.204711 21.384234 BFGS: 234 14:57:30 -370.415246 21.474141 BFGS: 235 14:57:30 -370.709736 21.803260 BFGS: 236 14:57:30 -370.893928 21.909467 BFGS: 237 14:57:30 -371.203774 21.360322 BFGS: 238 14:57:30 -371.547622 20.683048 BFGS: 239 14:57:30 -371.910666 19.013038 BFGS: 240 14:57:30 -372.176239 17.059924 BFGS: 241 14:57:30 -372.264036 15.699367 BFGS: 242 14:57:31 -372.325064 14.468005 BFGS: 243 14:57:31 -372.384876 13.801662 BFGS: 244 14:57:31 -372.472100 13.036632 BFGS: 245 14:57:31 -372.581075 12.810406 BFGS: 246 14:57:31 -372.763967 12.610372 BFGS: 247 14:57:31 -373.063844 12.538523 BFGS: 248 14:57:31 -373.559215 11.972711 BFGS: 249 14:57:31 -374.234163 10.352276 BFGS: 250 14:57:31 -375.036072 9.319030 BFGS: 251 14:57:31 -375.741138 10.799879 BFGS: 252 14:57:32 -376.176046 10.277993 BFGS: 253 14:57:32 -376.448625 9.908472 BFGS: 254 14:57:32 -376.682828 9.535355 BFGS: 255 14:57:32 -376.899003 9.311570 BFGS: 256 14:57:32 -377.100244 9.092331 BFGS: 257 14:57:32 -377.290353 8.930969 BFGS: 258 14:57:32 -377.473256 8.760219 BFGS: 259 14:57:32 -377.653119 8.628575 BFGS: 260 14:57:32 -377.831832 8.481957 BFGS: 261 14:57:32 -378.013061 8.365835 BFGS: 262 14:57:32 -378.197792 8.225412 BFGS: 263 14:57:33 -378.386218 8.081233 BFGS: 264 14:57:33 -378.576192 7.899035 BFGS: 265 14:57:33 -378.764055 7.690642 BFGS: 266 14:57:33 -378.944701 7.460605 BFGS: 267 14:57:33 -379.113436 7.320153 BFGS: 268 14:57:33 -379.266700 7.492623 BFGS: 269 14:57:33 -379.404472 7.598733 BFGS: 270 14:57:33 -379.527708 7.638786 BFGS: 271 14:57:33 -379.638094 7.596393 BFGS: 272 14:57:33 -379.736899 7.479418 BFGS: 273 14:57:34 -379.826062 7.270668 BFGS: 274 14:57:34 -379.906495 6.964058 BFGS: 275 14:57:34 -379.979264 6.804482 BFGS: 276 14:57:34 -380.048409 6.989865 BFGS: 277 14:57:34 -380.119956 7.168493 BFGS: 278 14:57:34 -380.210384 7.227181 BFGS: 279 14:57:34 -380.370134 6.971359 BFGS: 280 14:57:34 -380.551690 6.048083 BFGS: 281 14:57:34 -380.637773 5.226006 BFGS: 282 14:57:35 -380.685883 4.292045 BFGS: 283 14:57:35 -380.697551 3.635996 BFGS: 284 14:57:35 -380.702161 3.387292 BFGS: 285 14:57:35 -380.710053 2.936460 BFGS: 286 14:57:35 -380.718647 2.853670 BFGS: 287 14:57:35 -380.746791 2.792609 BFGS: 288 14:57:35 -380.790253 2.596853 BFGS: 289 14:57:35 -380.859990 2.036680 BFGS: 290 14:57:36 -380.924564 1.491231 BFGS: 291 14:57:36 -380.960998 1.175393 BFGS: 292 14:57:36 -380.972407 1.001414 BFGS: 293 14:57:36 -380.976066 0.785103 BFGS: 294 14:57:36 -380.977673 0.806187 BFGS: 295 14:57:36 -380.978183 0.778125 BFGS: 296 14:57:36 -380.978365 0.734290 BFGS: 297 14:57:36 -380.978469 0.713787 BFGS: 298 14:57:36 -380.978521 0.711905 BFGS: 299 14:57:36 -380.978549 0.717972 BFGS: 300 14:57:36 -380.978561 0.724080 BFGS: 301 14:57:36 -380.978566 0.733182 BFGS: 302 14:57:37 -380.978566 0.733675 BFGS: 303 14:57:37 -380.978567 0.735100 BFGS: 304 14:57:37 -380.978567 0.735998 BFGS: 305 14:57:37 -380.978570 0.737651 BFGS: 306 14:57:37 -380.978574 0.739919 BFGS: 307 14:57:37 -380.978588 0.743527 BFGS: 308 14:57:37 -380.978622 0.749135 BFGS: 309 14:57:37 -380.978712 0.757805 BFGS: 310 14:57:37 -380.978948 0.771087 BFGS: 311 14:57:37 -380.979559 0.789983 BFGS: 312 14:57:37 -380.980485 0.802776 BFGS: 313 14:57:37 -380.981549 0.807099 BFGS: 314 14:57:37 -380.982732 0.806756 BFGS: 315 14:57:37 -380.984009 0.803198 BFGS: 316 14:57:37 -380.985364 0.797302 BFGS: 317 14:57:37 -380.986786 0.789546 BFGS: 318 14:57:37 -380.988275 0.780207 BFGS: 319 14:57:37 -380.989833 0.769431 BFGS: 320 14:57:38 -380.991456 0.759670 BFGS: 321 14:57:38 -380.993146 0.749115 BFGS: 322 14:57:38 -380.994918 0.734923 BFGS: 323 14:57:38 -380.996767 0.718933 BFGS: 324 14:57:38 -380.998678 0.701282 BFGS: 325 14:57:38 -381.000623 0.682207 BFGS: 326 14:57:38 -381.002561 0.662045 BFGS: 327 14:57:38 -381.004449 0.641293 BFGS: 328 14:57:38 -381.006254 0.620494 BFGS: 329 14:57:38 -381.007961 0.600115 BFGS: 330 14:57:38 -381.009573 0.580490 BFGS: 331 14:57:38 -381.011098 0.561830 BFGS: 332 14:57:38 -381.012550 0.544241 BFGS: 333 14:57:38 -381.013943 0.527757 BFGS: 334 14:57:38 -381.015290 0.512358 BFGS: 335 14:57:38 -381.016601 0.504661 BFGS: 336 14:57:39 -381.017887 0.508333 BFGS: 337 14:57:39 -381.019151 0.509616 BFGS: 338 14:57:39 -381.020404 0.508624 BFGS: 339 14:57:39 -381.021629 0.505619 BFGS: 340 14:57:39 -381.022906 0.499993 BFGS: 341 14:57:39 -381.023908 0.497316 BFGS: 342 14:57:39 -381.025175 0.489690 BFGS: 343 14:57:39 -381.026304 0.482047 BFGS: 344 14:57:39 -381.027488 0.470473 BFGS: 345 14:57:39 -381.028638 0.458078 BFGS: 346 14:57:39 -381.029797 0.443338 BFGS: 347 14:57:39 -381.030929 0.428113 BFGS: 348 14:57:39 -381.032059 0.411200 BFGS: 349 14:57:39 -381.033153 0.394741 BFGS: 350 14:57:39 -381.034250 0.376321 BFGS: 351 14:57:39 -381.035279 0.360803 BFGS: 352 14:57:39 -381.036364 0.351246 BFGS: 353 14:57:39 -381.037266 0.346389 BFGS: 354 14:57:40 -381.038304 0.338911 BFGS: 355 14:57:40 -381.039216 0.333983 BFGS: 356 14:57:40 -381.040162 0.328429 BFGS: 357 14:57:40 -381.041043 0.323740 BFGS: 358 14:57:40 -381.041956 0.317072 BFGS: 359 14:57:40 -381.042769 0.311458 BFGS: 360 14:57:40 -381.043633 0.305150 BFGS: 361 14:57:40 -381.044393 0.298869 BFGS: 362 14:57:40 -381.045208 0.292134 BFGS: 363 14:57:40 -381.045921 0.285340 BFGS: 364 14:57:40 -381.046692 0.278446 BFGS: 365 14:57:40 -381.047372 0.271732 BFGS: 366 14:57:40 -381.048094 0.264873 BFGS: 367 14:57:40 -381.048735 0.257463 BFGS: 368 14:57:40 -381.049406 0.249168 BFGS: 369 14:57:41 -381.050005 0.240859 BFGS: 370 14:57:41 -381.050638 0.231942 BFGS: 371 14:57:41 -381.051184 0.223274 BFGS: 372 14:57:41 -381.051778 0.213687 BFGS: 373 14:57:41 -381.052290 0.206749 BFGS: 374 14:57:41 -381.052843 0.199045 BFGS: 375 14:57:41 -381.053319 0.189619 BFGS: 376 14:57:41 -381.053812 0.182347 BFGS: 377 14:57:41 -381.054276 0.172769 BFGS: 378 14:57:42 -381.054724 0.162215 BFGS: 379 14:57:42 -381.055134 0.151986 BFGS: 380 14:57:42 -381.055545 0.140609 BFGS: 381 14:57:42 -381.055860 0.143912 BFGS: 382 14:57:42 -381.056233 0.120165 BFGS: 383 14:57:42 -381.056516 0.132470 BFGS: 384 14:57:42 -381.056818 0.114881 BFGS: 385 14:57:42 -381.057075 0.115983 BFGS: 386 14:57:42 -381.057328 0.092488 BFGS: 387 14:57:43 -381.057528 0.102399 BFGS: 388 14:57:43 -381.057741 0.060392 BFGS: 389 14:57:43 -381.057867 0.102732 BFGS: 390 14:57:43 -381.058011 0.087737 BFGS: 391 14:57:43 -381.058133 0.063031 BFGS: 392 14:57:43 -381.058220 0.050381 BFGS: 393 14:57:43 -381.058286 0.014814 BFGS: 394 14:57:43 -381.058296 0.068410 BFGS: 395 14:57:43 -381.058320 0.011625 BFGS: 396 14:57:44 -381.058327 0.011201 BFGS: 397 14:57:44 -381.058328 0.002253 BFGS: 398 14:57:44 -381.058328 0.001910 BFGS: 399 14:57:44 -381.058328 0.001196 BFGS: 400 14:57:44 -381.058328 0.000327 BFGS: 401 14:57:44 -381.058328 0.000068 BFGS: 402 14:57:44 -381.058328 0.000039 BFGS: 403 14:57:44 -381.058328 0.000016 BFGS: 404 14:57:44 -381.058328 0.000005 BFGS: 405 14:57:45 -381.058328 0.000002 BFGS: 406 14:57:45 -381.058328 0.000001 BFGS: 407 14:57:45 -381.058328 0.000000 BFGS: 408 14:57:45 -381.058328 0.000000 BFGS: 409 14:57:45 -381.058328 0.000000 BFGS: 410 14:57:45 -381.058328 0.000000 Minimization converged after 410 steps. Maximum force component: 8.694332733741232e-09 eV/Angstrom Maximum stress component: 5.181461450883942e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.76413522 0.32287956 0.02827044] [0.23586478 0.82287956 0.97172956] [0.07170011 0.8575016 0.64340022] [0.92829989 0.3575016 0.35659978] [0.78451999 0.62398566 0.06903997] [0.21548001 0.12398566 0.93096003] [0.34672693 0.30179675 0.19345385] [0.65327307 0.80179675 0.80654615] [0.85671597 0.99374287 0.21343194] [0.14328403 0.49374287 0.78656806] [0.44416131 0.64498434 0.38832261] [0.55583869 0.14498434 0.61167739]] cellpar = Cell([[1.9612040043335746, -6.6148781485908186e-18, 1.1120937662345076], [-6.91577421961286e-17, 4.4772306019445836, 1.8006833178400659e-16], [-2.921947963056581, 6.414083463156689e-17, 2.867563236652608]]) forces = [[-5.67336805e-09 -8.69433273e-09 -1.99490945e-09] [ 5.67336805e-09 -8.69433273e-09 1.99490945e-09] [ 7.71333626e-09 -4.28426473e-10 -4.57329717e-09] [-7.71333626e-09 -4.28426473e-10 4.57329717e-09] [ 1.53775637e-09 -1.64519804e-10 3.85904740e-09] [-1.53775637e-09 -1.64519804e-10 -3.85904740e-09] [ 2.53895069e-09 9.86103946e-10 -3.80904205e-09] [-2.53895069e-09 9.86103946e-10 3.80904205e-09] [ 7.19979718e-09 5.76097610e-09 -9.11129563e-10] [-7.19979718e-09 5.76097610e-09 9.11129563e-10] [ 8.42937246e-09 2.54019169e-09 -1.66575014e-09] [-8.42937246e-09 2.54019169e-09 1.66575014e-09]] stress = [ 4.84258618e-10 -3.33030507e-10 -2.90186142e-10 -3.97972162e-25 -5.18146145e-10 -1.30042411e-25] energy per atom = -31.75486067929063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_36_4a_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.