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 15:00:48 -44.880925 24.879241 BFGS: 1 15:00:48 -49.583818 21.748953 BFGS: 2 15:00:48 -53.668846 22.860836 BFGS: 3 15:00:49 -58.705863 17.499140 BFGS: 4 15:00:49 -63.095446 14.976750 BFGS: 5 15:00:49 -66.173298 14.517204 BFGS: 6 15:00:49 -69.181002 10.693937 BFGS: 7 15:00:49 -71.631333 8.877638 BFGS: 8 15:00:50 -73.308900 8.798276 BFGS: 9 15:00:50 -74.742805 5.876755 BFGS: 10 15:00:50 -75.770037 3.573757 BFGS: 11 15:00:50 -76.308569 3.473753 BFGS: 12 15:00:50 -76.530282 3.107559 BFGS: 13 15:00:51 -76.685189 3.195880 BFGS: 14 15:00:51 -77.002910 3.332598 BFGS: 15 15:00:51 -77.310498 3.457338 BFGS: 16 15:00:51 -77.625127 3.619235 BFGS: 17 15:00:51 -77.966126 3.760751 BFGS: 18 15:00:52 -78.344138 3.893679 BFGS: 19 15:00:52 -78.767223 4.051497 BFGS: 20 15:00:52 -79.242116 4.197239 BFGS: 21 15:00:52 -79.775140 4.338514 BFGS: 22 15:00:52 -80.371989 4.484230 BFGS: 23 15:00:53 -81.038009 4.658305 BFGS: 24 15:00:53 -81.778809 4.844025 BFGS: 25 15:00:53 -82.599944 5.027694 BFGS: 26 15:00:53 -83.510877 5.208130 BFGS: 27 15:00:54 -84.532476 5.541218 BFGS: 28 15:00:54 -85.724782 6.371032 BFGS: 29 15:00:54 -87.236088 7.662946 BFGS: 30 15:00:54 -88.835179 9.077684 BFGS: 31 15:00:55 -90.619229 10.185191 BFGS: 32 15:00:55 -92.433449 9.564184 BFGS: 33 15:00:55 -93.838025 6.740908 BFGS: 34 15:00:55 -94.511213 6.303051 BFGS: 35 15:00:55 -95.114407 6.873454 BFGS: 36 15:00:56 -95.713131 7.337227 BFGS: 37 15:00:56 -96.321454 7.805246 BFGS: 38 15:00:56 -96.946182 8.060705 BFGS: 39 15:00:56 -97.580727 8.388727 BFGS: 40 15:00:57 -98.088764 9.425989 BFGS: 41 15:00:57 -99.057869 8.765415 BFGS: 42 15:00:57 -100.360744 8.767440 BFGS: 43 15:00:57 -101.955944 7.736537 BFGS: 44 15:00:58 -103.811349 7.450498 BFGS: 45 15:00:58 -105.834757 6.901929 BFGS: 46 15:00:58 -107.519705 6.130606 BFGS: 47 15:00:59 -108.205480 6.164810 BFGS: 48 15:00:59 -108.800281 7.078141 BFGS: 49 15:00:59 -109.410076 7.657711 BFGS: 50 15:01:00 -110.005013 7.912154 BFGS: 51 15:01:00 -110.591200 8.055406 BFGS: 52 15:01:00 -111.171802 8.126395 BFGS: 53 15:01:01 -111.764221 8.162504 BFGS: 54 15:01:01 -112.387108 8.252521 BFGS: 55 15:01:01 -113.064638 8.452131 BFGS: 56 15:01:02 -113.819271 8.495931 BFGS: 57 15:01:02 -114.679166 8.376399 BFGS: 58 15:01:02 -115.668655 8.122319 BFGS: 59 15:01:03 -116.803606 7.738259 BFGS: 60 15:01:03 -118.097413 7.238317 BFGS: 61 15:01:03 -119.406784 6.703316 BFGS: 62 15:01:04 -120.686577 6.590433 BFGS: 63 15:01:04 -121.929258 7.108903 BFGS: 64 15:01:05 -123.136550 7.624455 BFGS: 65 15:01:05 -124.332409 8.149650 BFGS: 66 15:01:05 -125.513842 8.678855 BFGS: 67 15:01:06 -126.665479 9.243865 BFGS: 68 15:01:06 -127.774889 10.039138 BFGS: 69 15:01:07 -128.843323 11.018980 BFGS: 70 15:01:07 -129.888626 12.182380 BFGS: 71 15:01:07 -130.917038 13.233769 BFGS: 72 15:01:08 -131.953091 14.345379 BFGS: 73 15:01:08 -132.979765 15.397583 BFGS: 74 15:01:09 -134.023443 16.422823 BFGS: 75 15:01:09 -135.075719 17.194204 BFGS: 76 15:01:10 -136.153307 17.647753 BFGS: 77 15:01:10 -137.248693 17.710761 BFGS: 78 15:01:11 -138.375465 17.331927 BFGS: 79 15:01:11 -139.523910 16.643443 BFGS: 80 15:01:12 -140.701747 15.580292 BFGS: 81 15:01:12 -141.895416 15.108803 BFGS: 82 15:01:13 -143.101081 15.246483 BFGS: 83 15:01:13 -144.312153 15.320938 BFGS: 84 15:01:14 -145.523665 15.259671 BFGS: 85 15:01:14 -146.723909 15.138669 BFGS: 86 15:01:15 -147.908443 14.887816 BFGS: 87 15:01:15 -149.070919 14.617486 BFGS: 88 15:01:16 -150.211301 14.248658 BFGS: 89 15:01:16 -151.333753 13.868020 BFGS: 90 15:01:17 -152.441097 13.377886 BFGS: 91 15:01:17 -153.538039 13.367254 BFGS: 92 15:01:17 -154.619195 14.071777 BFGS: 93 15:01:18 -155.683384 15.403649 BFGS: 94 15:01:18 -156.725386 16.726392 BFGS: 95 15:01:19 -157.742578 18.026038 BFGS: 96 15:01:19 -158.734232 19.299038 BFGS: 97 15:01:20 -159.702450 20.536092 BFGS: 98 15:01:20 -160.648537 21.752700 BFGS: 99 15:01:21 -161.578968 22.927429 BFGS: 100 15:01:21 -162.499713 24.089830 BFGS: 101 15:01:22 -163.421550 25.212493 BFGS: 102 15:01:22 -164.347415 26.323677 BFGS: 103 15:01:23 -165.283359 27.377587 BFGS: 104 15:01:23 -166.226257 28.417661 BFGS: 105 15:01:24 -167.178643 29.393627 BFGS: 106 15:01:24 -168.143946 31.755422 BFGS: 107 15:01:25 -169.124263 34.840493 BFGS: 108 15:01:25 -170.118572 38.078091 BFGS: 109 15:01:26 -171.134676 41.579841 BFGS: 110 15:01:26 -172.164919 45.224136 BFGS: 111 15:01:27 -173.223590 49.201976 BFGS: 112 15:01:28 -174.297018 53.266481 BFGS: 113 15:01:28 -175.408067 57.730973 BFGS: 114 15:01:29 -176.528930 62.231599 BFGS: 115 15:01:30 -177.679390 67.041275 BFGS: 116 15:01:30 -178.832607 71.843918 BFGS: 117 15:01:31 -179.996207 76.760827 BFGS: 118 15:01:32 -181.152369 81.595086 BFGS: 119 15:01:32 -182.302243 86.333131 BFGS: 120 15:01:33 -183.427961 90.839955 BFGS: 121 15:01:34 -184.543879 95.033358 BFGS: 122 15:01:34 -185.635594 98.929271 BFGS: 123 15:01:35 -186.732501 102.205907 BFGS: 124 15:01:36 -187.800824 105.404828 BFGS: 125 15:01:37 -188.891363 107.612059 BFGS: 126 15:01:37 -189.980753 109.641945 BFGS: 127 15:01:38 -191.102333 110.896138 BFGS: 128 15:01:39 -192.250291 111.772680 BFGS: 129 15:01:40 -193.401935 112.165171 BFGS: 130 15:01:41 -194.552907 112.256718 BFGS: 131 15:01:41 -195.690968 112.038355 BFGS: 132 15:01:42 -196.822394 111.542685 BFGS: 133 15:01:43 -197.945111 110.781392 BFGS: 134 15:01:44 -199.073199 109.757271 BFGS: 135 15:01:45 -200.202838 108.482763 BFGS: 136 15:01:45 -201.351501 106.903388 BFGS: 137 15:01:46 -202.513152 105.040608 BFGS: 138 15:01:47 -203.723777 102.795622 BFGS: 139 15:01:48 -204.964145 100.185004 BFGS: 140 15:01:49 -206.286647 97.125963 BFGS: 141 15:01:50 -207.645116 93.772591 BFGS: 142 15:01:51 -209.130361 89.906257 BFGS: 143 15:01:52 -210.648012 89.472530 BFGS: 144 15:01:52 -212.352812 91.237160 BFGS: 145 15:01:53 -214.115476 92.883543 BFGS: 146 15:01:54 -216.116819 94.685541 BFGS: 147 15:01:55 -218.080950 96.303012 BFGS: 148 15:01:56 -220.101524 97.881162 BFGS: 149 15:01:56 -222.114715 99.238869 BFGS: 150 15:01:57 -224.232222 100.444141 BFGS: 151 15:01:58 -226.382657 101.079180 BFGS: 152 15:01:59 -228.662780 100.839427 BFGS: 153 15:02:00 -231.180927 99.255469 BFGS: 154 15:02:01 -234.030718 95.798954 BFGS: 155 15:02:01 -237.240102 91.468533 BFGS: 156 15:02:02 -240.476973 85.874373 BFGS: 157 15:02:03 -244.046797 80.203278 BFGS: 158 15:02:04 -247.325447 74.144608 BFGS: 159 15:02:05 -250.770245 68.576810 BFGS: 160 15:02:05 -253.879586 62.897668 BFGS: 161 15:02:06 -257.042894 57.918685 BFGS: 162 15:02:07 -259.986462 52.923030 BFGS: 163 15:02:08 -262.894203 49.697936 BFGS: 164 15:02:09 -265.676576 46.159572 BFGS: 165 15:02:10 -268.413492 42.665089 BFGS: 166 15:02:10 -271.051570 41.989099 BFGS: 167 15:02:11 -273.672483 40.863595 BFGS: 168 15:02:12 -276.228689 39.980202 BFGS: 169 15:02:13 -278.779022 38.485997 BFGS: 170 15:02:14 -281.293232 37.204749 BFGS: 171 15:02:15 -283.802799 35.464842 BFGS: 172 15:02:15 -286.294865 33.895765 BFGS: 173 15:02:16 -288.768291 32.016742 BFGS: 174 15:02:17 -291.217603 30.274507 BFGS: 175 15:02:18 -293.627050 28.339233 BFGS: 176 15:02:19 -295.994846 26.493300 BFGS: 177 15:02:19 -298.302245 24.509343 BFGS: 178 15:02:20 -300.549741 22.561420 BFGS: 179 15:02:21 -302.716813 20.520981 BFGS: 180 15:02:22 -304.804752 20.138256 BFGS: 181 15:02:23 -306.789608 23.271932 BFGS: 182 15:02:23 -308.684645 26.181143 BFGS: 183 15:02:24 -310.478463 28.920254 BFGS: 184 15:02:25 -312.202155 31.375102 BFGS: 185 15:02:26 -313.851957 33.773555 BFGS: 186 15:02:27 -315.475590 35.901665 BFGS: 187 15:02:27 -317.055951 38.213630 BFGS: 188 15:02:28 -318.581493 39.898366 BFGS: 189 15:02:29 -319.836263 41.708106 BFGS: 190 15:02:30 -320.913223 40.351851 BFGS: 191 15:02:31 -321.886882 40.872898 BFGS: 192 15:02:32 -322.870315 35.453200 BFGS: 193 15:02:32 -324.031496 33.250368 BFGS: 194 15:02:33 -325.271855 29.777954 BFGS: 195 15:02:34 -326.561617 28.824434 BFGS: 196 15:02:35 -327.921286 29.644905 BFGS: 197 15:02:36 -329.302249 30.299629 BFGS: 198 15:02:37 -330.731715 30.717348 BFGS: 199 15:02:37 -332.155755 30.942052 BFGS: 200 15:02:38 -333.604476 30.863180 BFGS: 201 15:02:39 -335.023990 30.557916 BFGS: 202 15:02:40 -336.455048 29.850826 BFGS: 203 15:02:41 -337.837284 28.909337 BFGS: 204 15:02:42 -339.242336 27.459083 BFGS: 205 15:02:43 -340.600312 25.879331 BFGS: 206 15:02:43 -342.043503 23.668828 BFGS: 207 15:02:44 -343.460205 21.658286 BFGS: 208 15:02:45 -345.104117 18.959813 BFGS: 209 15:02:46 -346.720692 17.034155 BFGS: 210 15:02:47 -348.779073 14.889325 BFGS: 211 15:02:47 -350.812327 13.655511 BFGS: 212 15:02:48 -352.440501 14.872099 BFGS: 213 15:02:49 -354.167600 16.118531 BFGS: 214 15:02:50 -355.809232 16.936573 BFGS: 215 15:02:50 -357.291493 19.729201 BFGS: 216 15:02:51 -358.530945 19.626033 BFGS: 217 15:02:52 -359.659894 21.246223 BFGS: 218 15:02:53 -360.608923 22.521505 BFGS: 219 15:02:53 -361.483540 24.124337 BFGS: 220 15:02:54 -362.320948 24.511346 BFGS: 221 15:02:55 -363.215748 24.260202 BFGS: 222 15:02:55 -364.200840 23.728000 BFGS: 223 15:02:56 -365.235289 23.157513 BFGS: 224 15:02:57 -366.202715 23.601111 BFGS: 225 15:02:57 -367.059106 23.888907 BFGS: 226 15:02:58 -367.695513 24.647632 BFGS: 227 15:02:59 -368.045988 25.668619 BFGS: 228 15:03:00 -368.321238 25.710019 BFGS: 229 15:03:00 -368.810531 25.648888 BFGS: 230 15:03:01 -369.156725 23.287763 BFGS: 231 15:03:02 -369.477120 22.708551 BFGS: 232 15:03:03 -369.755314 21.711056 BFGS: 233 15:03:03 -370.204735 21.384720 BFGS: 234 15:03:04 -370.415266 21.474705 BFGS: 235 15:03:05 -370.709720 21.803519 BFGS: 236 15:03:06 -370.893934 21.909653 BFGS: 237 15:03:06 -371.203729 21.360428 BFGS: 238 15:03:07 -371.547590 20.683100 BFGS: 239 15:03:08 -371.910631 19.013374 BFGS: 240 15:03:09 -372.176228 17.060542 BFGS: 241 15:03:09 -372.264044 15.699633 BFGS: 242 15:03:10 -372.325058 14.468673 BFGS: 243 15:03:11 -372.384880 13.801866 BFGS: 244 15:03:11 -372.472094 13.036745 BFGS: 245 15:03:12 -372.581064 12.810228 BFGS: 246 15:03:13 -372.763925 12.610179 BFGS: 247 15:03:14 -373.063767 12.538386 BFGS: 248 15:03:14 -373.559059 11.972881 BFGS: 249 15:03:15 -374.233885 10.352873 BFGS: 250 15:03:16 -375.035641 9.318931 BFGS: 251 15:03:17 -375.740616 10.799590 BFGS: 252 15:03:18 -376.175580 10.277799 BFGS: 253 15:03:19 -376.448152 9.908308 BFGS: 254 15:03:19 -376.682363 9.535320 BFGS: 255 15:03:20 -376.898556 9.311594 BFGS: 256 15:03:21 -377.099819 9.092463 BFGS: 257 15:03:22 -377.289953 8.931157 BFGS: 258 15:03:23 -377.472881 8.760475 BFGS: 259 15:03:24 -377.652769 8.628858 BFGS: 260 15:03:24 -377.831506 8.482283 BFGS: 261 15:03:25 -378.012755 8.366187 BFGS: 262 15:03:26 -378.197501 8.225806 BFGS: 263 15:03:27 -378.385937 8.081654 BFGS: 264 15:03:28 -378.575918 7.899500 BFGS: 265 15:03:29 -378.763784 7.691141 BFGS: 266 15:03:29 -378.944431 7.461155 BFGS: 267 15:03:30 -379.113169 7.320016 BFGS: 268 15:03:31 -379.266440 7.492486 BFGS: 269 15:03:32 -379.404221 7.598597 BFGS: 270 15:03:33 -379.527473 7.638677 BFGS: 271 15:03:33 -379.637876 7.596328 BFGS: 272 15:03:34 -379.736701 7.479440 BFGS: 273 15:03:35 -379.825886 7.270825 BFGS: 274 15:03:36 -379.906342 6.964434 BFGS: 275 15:03:37 -379.979131 6.803793 BFGS: 276 15:03:38 -380.048281 6.988788 BFGS: 277 15:03:39 -380.119846 7.167437 BFGS: 278 15:03:39 -380.210106 7.226298 BFGS: 279 15:03:40 -380.369740 6.971748 BFGS: 280 15:03:41 -380.551297 6.050645 BFGS: 281 15:03:42 -380.637554 5.228695 BFGS: 282 15:03:43 -380.685790 4.295799 BFGS: 283 15:03:43 -380.697546 3.636633 BFGS: 284 15:03:44 -380.702152 3.388782 BFGS: 285 15:03:45 -380.710080 2.936397 BFGS: 286 15:03:46 -380.718658 2.853500 BFGS: 287 15:03:47 -380.746863 2.792355 BFGS: 288 15:03:48 -380.790294 2.596663 BFGS: 289 15:03:48 -380.859966 2.038949 BFGS: 290 15:03:49 -380.924443 1.497947 BFGS: 291 15:03:50 -380.960900 1.183325 BFGS: 292 15:03:51 -380.972380 1.005783 BFGS: 293 15:03:52 -380.976090 0.786347 BFGS: 294 15:03:52 -380.977714 0.806650 BFGS: 295 15:03:53 -380.978226 0.778150 BFGS: 296 15:03:54 -380.978407 0.733878 BFGS: 297 15:03:55 -380.978511 0.713185 BFGS: 298 15:03:55 -380.978562 0.711274 BFGS: 299 15:03:56 -380.978590 0.717345 BFGS: 300 15:03:57 -380.978602 0.723419 BFGS: 301 15:03:58 -380.978607 0.732596 BFGS: 302 15:03:58 -380.978608 0.733110 BFGS: 303 15:03:59 -380.978611 0.734661 BFGS: 304 15:04:00 -380.978630 0.741372 BFGS: 305 15:04:00 -380.978664 0.747772 BFGS: 306 15:04:01 -380.978768 0.759864 BFGS: 307 15:04:02 -380.979023 0.776896 BFGS: 308 15:04:03 -380.979703 0.803402 BFGS: 309 15:04:03 -380.981436 0.840687 BFGS: 310 15:04:04 -380.985694 0.881151 BFGS: 311 15:04:05 -380.995117 0.947372 BFGS: 312 15:04:05 -381.005906 0.997474 BFGS: 313 15:04:06 -381.018089 0.968785 BFGS: 314 15:04:07 -381.030886 0.872355 BFGS: 315 15:04:08 -381.043044 0.729218 BFGS: 316 15:04:08 -381.052978 0.520310 BFGS: 317 15:04:09 -381.058059 0.110395 BFGS: 318 15:04:10 -381.058272 0.038047 BFGS: 319 15:04:10 -381.058320 0.024029 BFGS: 320 15:04:11 -381.058327 0.011113 BFGS: 321 15:04:12 -381.058328 0.002826 BFGS: 322 15:04:12 -381.058328 0.000881 BFGS: 323 15:04:13 -381.058328 0.000154 BFGS: 324 15:04:14 -381.058328 0.000029 BFGS: 325 15:04:15 -381.058328 0.000007 BFGS: 326 15:04:15 -381.058328 0.000002 BFGS: 327 15:04:16 -381.058328 0.000001 BFGS: 328 15:04:17 -381.058328 0.000000 BFGS: 329 15:04:17 -381.058328 0.000000 BFGS: 330 15:04:18 -381.058328 0.000000 BFGS: 331 15:04:19 -381.058328 0.000000 BFGS: 332 15:04:20 -381.058328 0.000000 BFGS: 333 15:04:20 -381.058328 0.000000 Minimization converged after 333 steps. Maximum force component: 1.1267887062640921e-08 eV/Angstrom Maximum stress component: 5.453403883268139e-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 0.32287966 0.02827044] [0.23586478 0.82287966 0.97172956] [0.07170011 0.8575017 0.64340022] [0.92829989 0.3575017 0.35659978] [0.78451999 0.62398576 0.06903997] [0.21548001 0.12398576 0.93096003] [0.34672693 0.30179685 0.19345385] [0.65327307 0.80179685 0.80654615] [0.85671597 0.99374297 0.21343194] [0.14328403 0.49374297 0.78656806] [0.44416131 0.64498444 0.38832261] [0.55583869 0.14498444 0.61167739]] cellpar = Cell([[2.237124034567717, 2.426770372755206e-18, 0.2799102453468528], [2.7687050832532616e-17, 4.477230602004502, -1.8811980920571084e-16], [-1.6071922395748395, -8.648354137086376e-17, 3.76531963046588]]) forces = [[ 1.02455819e-09 6.52097183e-09 -3.09412542e-10] [-1.02455819e-09 6.52097183e-09 3.09412542e-10] [-4.03683460e-09 -2.68156945e-09 5.36937410e-09] [ 4.03683460e-09 -2.68156945e-09 -5.36937410e-09] [-5.00357559e-09 5.19190750e-10 -4.82626161e-09] [ 5.00357559e-09 5.19190750e-10 4.82626161e-09] [ 3.86172086e-09 -2.49942928e-10 4.70512141e-09] [-3.86172086e-09 -2.49942928e-10 -4.70512141e-09] [-1.12678871e-08 -1.45283206e-09 -3.87346893e-10] [ 1.12678871e-08 -1.45283206e-09 3.87346893e-10] [-8.81980441e-09 -2.65584182e-09 4.42722585e-09] [ 8.81980441e-09 -2.65584182e-09 -4.42722585e-09]] stress = [-4.91908988e-10 5.45340388e-10 -1.42437660e-10 1.23378755e-25 -2.16849235e-11 1.36596330e-26] energy per atom = -31.75486067929072 =============================================== 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.