element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 17:01:06 -153.253558 33.555348 BFGS: 1 17:01:06 -161.870834 15.058490 BFGS: 2 17:01:07 -166.015490 17.403932 BFGS: 3 17:01:07 -169.527588 12.249346 BFGS: 4 17:01:08 -173.175203 9.346053 BFGS: 5 17:01:08 -176.307579 7.001466 BFGS: 6 17:01:10 -178.458641 4.753094 BFGS: 7 17:01:10 -179.762426 4.443545 BFGS: 8 17:01:10 -180.857081 4.532432 BFGS: 9 17:01:10 -181.965198 4.887891 BFGS: 10 17:01:10 -183.319838 5.779666 BFGS: 11 17:01:11 -185.057997 7.245449 BFGS: 12 17:01:11 -187.230671 9.002928 BFGS: 13 17:01:11 -189.757353 9.700453 BFGS: 14 17:01:12 -192.029584 4.868277 BFGS: 15 17:01:13 -192.624793 16.960934 BFGS: 16 17:01:14 -194.072464 4.701438 BFGS: 17 17:01:14 -194.807692 4.637280 BFGS: 18 17:01:15 -195.448245 4.605886 BFGS: 19 17:01:15 -196.042106 4.547776 BFGS: 20 17:01:16 -196.615972 4.477240 BFGS: 21 17:01:17 -197.184937 4.391593 BFGS: 22 17:01:17 -197.758586 4.299054 BFGS: 23 17:01:18 -198.341441 4.201756 BFGS: 24 17:01:18 -198.934258 4.100557 BFGS: 25 17:01:18 -199.532242 4.547550 BFGS: 26 17:01:19 -200.132333 5.275528 BFGS: 27 17:01:19 -200.733186 6.036136 BFGS: 28 17:01:19 -201.334326 6.828532 BFGS: 29 17:01:20 -201.935654 7.652727 BFGS: 30 17:01:20 -202.537283 8.509316 BFGS: 31 17:01:21 -203.139490 9.399402 BFGS: 32 17:01:21 -203.742297 10.325616 BFGS: 33 17:01:22 -204.345930 11.292889 BFGS: 34 17:01:23 -204.950798 12.296178 BFGS: 35 17:01:24 -205.558332 13.334231 BFGS: 36 17:01:24 -206.171041 14.413362 BFGS: 37 17:01:24 -206.791769 15.538448 BFGS: 38 17:01:25 -207.422500 16.713554 BFGS: 39 17:01:25 -208.067282 17.946086 BFGS: 40 17:01:26 -208.731187 19.244475 BFGS: 41 17:01:26 -209.420903 20.619252 BFGS: 42 17:01:27 -210.143802 22.085720 BFGS: 43 17:01:27 -210.910048 23.659866 BFGS: 44 17:01:28 -211.732673 25.364867 BFGS: 45 17:01:29 -212.626741 27.216901 BFGS: 46 17:01:30 -213.604789 29.219111 BFGS: 47 17:01:30 -214.664688 31.316286 BFGS: 48 17:01:31 -215.758232 33.308574 BFGS: 49 17:01:32 -216.778059 34.848734 BFGS: 50 17:01:33 -217.577131 35.168118 BFGS: 51 17:01:33 -218.224787 34.293594 BFGS: 52 17:01:34 -218.811551 32.801836 BFGS: 53 17:01:34 -219.366910 31.120949 BFGS: 54 17:01:35 -219.899579 29.463874 BFGS: 55 17:01:36 -220.414626 27.901040 BFGS: 56 17:01:37 -220.915482 26.436948 BFGS: 57 17:01:38 -221.404247 25.055539 BFGS: 58 17:01:38 -221.880769 23.738255 BFGS: 59 17:01:38 -222.347163 22.473515 BFGS: 60 17:01:38 -222.803862 21.246846 BFGS: 61 17:01:39 -223.251404 20.050029 BFGS: 62 17:01:39 -223.690520 18.877414 BFGS: 63 17:01:39 -224.122018 17.727681 BFGS: 64 17:01:39 -224.546965 16.593940 BFGS: 65 17:01:39 -224.966535 15.476562 BFGS: 66 17:01:39 -225.381614 14.375170 BFGS: 67 17:01:39 -225.793835 13.292594 BFGS: 68 17:01:39 -226.204414 12.217440 BFGS: 69 17:01:40 -226.613883 11.157319 BFGS: 70 17:01:41 -227.023687 10.098436 BFGS: 71 17:01:41 -227.434209 9.045341 BFGS: 72 17:01:42 -227.846072 7.992749 BFGS: 73 17:01:42 -228.261203 6.934358 BFGS: 74 17:01:43 -228.679954 5.888315 BFGS: 75 17:01:43 -229.105661 4.840007 BFGS: 76 17:01:44 -229.540707 4.819535 BFGS: 77 17:01:44 -229.989237 4.937229 BFGS: 78 17:01:44 -230.456002 5.057020 BFGS: 79 17:01:44 -230.947911 5.181507 BFGS: 80 17:01:44 -231.474034 5.464490 BFGS: 81 17:01:44 -232.047379 5.782316 BFGS: 82 17:01:45 -232.685689 6.074323 BFGS: 83 17:01:45 -233.418191 6.336206 BFGS: 84 17:01:45 -234.279510 6.565734 BFGS: 85 17:01:45 -235.317696 6.737603 BFGS: 86 17:01:45 -236.455896 6.880035 BFGS: 87 17:01:45 -237.704470 7.116683 BFGS: 88 17:01:45 -239.019862 7.697009 BFGS: 89 17:01:45 -240.249917 8.267546 BFGS: 90 17:01:45 -241.273777 9.342591 BFGS: 91 17:01:46 -241.938465 11.109250 BFGS: 92 17:01:46 -242.396336 12.700590 BFGS: 93 17:01:46 -242.809922 13.929860 BFGS: 94 17:01:46 -243.209511 14.937129 BFGS: 95 17:01:46 -243.602025 15.810093 BFGS: 96 17:01:46 -243.989302 16.587539 BFGS: 97 17:01:46 -244.372364 17.308439 BFGS: 98 17:01:46 -244.751779 17.979328 BFGS: 99 17:01:46 -245.128624 18.617062 BFGS: 100 17:01:47 -245.502852 19.240152 BFGS: 101 17:01:47 -245.875077 19.826164 BFGS: 102 17:01:47 -246.245301 20.409314 BFGS: 103 17:01:47 -246.614225 20.975071 BFGS: 104 17:01:48 -246.982139 21.535698 BFGS: 105 17:01:49 -247.349806 22.087681 BFGS: 106 17:01:49 -247.717360 22.618588 BFGS: 107 17:01:49 -248.085287 23.172884 BFGS: 108 17:01:50 -248.452605 23.625153 BFGS: 109 17:01:50 -248.821187 24.166374 BFGS: 110 17:01:50 -249.193857 24.413812 BFGS: 111 17:01:50 -249.568998 26.074204 BFGS: 112 17:01:51 -249.956929 26.676157 BFGS: 113 17:01:51 -250.362461 26.849530 BFGS: 114 17:01:52 -250.775863 27.162387 BFGS: 115 17:01:52 -251.204883 27.342798 BFGS: 116 17:01:52 -251.645640 27.556300 BFGS: 117 17:01:52 -252.100389 27.708916 BFGS: 118 17:01:53 -252.568906 27.856362 BFGS: 119 17:01:53 -253.052253 27.967512 BFGS: 120 17:01:53 -253.549773 28.073434 BFGS: 121 17:01:54 -254.061949 28.149629 BFGS: 122 17:01:54 -254.588856 28.211428 BFGS: 123 17:01:54 -255.130321 28.261074 BFGS: 124 17:01:55 -255.686479 28.293812 BFGS: 125 17:01:55 -256.257306 28.313376 BFGS: 126 17:01:55 -256.842814 28.318806 BFGS: 127 17:01:56 -257.442953 28.311819 BFGS: 128 17:01:56 -258.057679 28.292435 BFGS: 129 17:01:56 -258.687030 28.261594 BFGS: 130 17:01:57 -259.330778 28.210686 BFGS: 131 17:01:57 -259.988885 28.164936 BFGS: 132 17:01:57 -260.661252 28.097824 BFGS: 133 17:01:58 -261.347774 28.029919 BFGS: 134 17:01:58 -262.048347 27.945585 BFGS: 135 17:01:59 -262.763164 27.853373 BFGS: 136 17:01:59 -263.491860 27.758008 BFGS: 137 17:01:59 -264.234192 27.647058 BFGS: 138 17:02:00 -264.990129 27.535754 BFGS: 139 17:02:00 -265.759645 27.410810 BFGS: 140 17:02:00 -266.542556 27.286761 BFGS: 141 17:02:01 -267.338700 27.148520 BFGS: 142 17:02:01 -268.147979 27.009530 BFGS: 143 17:02:02 -268.970270 26.860136 BFGS: 144 17:02:03 -269.805717 26.709117 BFGS: 145 17:02:03 -270.653952 26.550149 BFGS: 146 17:02:04 -271.514962 26.390959 BFGS: 147 17:02:04 -272.388553 26.220260 BFGS: 148 17:02:05 -273.274712 26.051861 BFGS: 149 17:02:05 -274.173292 25.873158 BFGS: 150 17:02:06 -275.084460 25.694719 BFGS: 151 17:02:06 -276.008271 25.507023 BFGS: 152 17:02:07 -276.944173 25.328081 BFGS: 153 17:02:08 -277.892269 25.136955 BFGS: 154 17:02:09 -278.852367 24.947036 BFGS: 155 17:02:09 -279.824512 24.753154 BFGS: 156 17:02:10 -280.809072 24.557927 BFGS: 157 17:02:11 -281.805934 24.338472 BFGS: 158 17:02:11 -282.815575 24.147827 BFGS: 159 17:02:11 -283.837028 23.933661 BFGS: 160 17:02:12 -284.870546 23.745237 BFGS: 161 17:02:13 -285.915955 23.539308 BFGS: 162 17:02:14 -286.973596 23.340112 BFGS: 163 17:02:14 -288.043232 23.124627 BFGS: 164 17:02:15 -289.124949 22.928442 BFGS: 165 17:02:16 -290.218519 22.710544 BFGS: 166 17:02:16 -291.323694 22.511676 BFGS: 167 17:02:17 -292.440407 22.295982 BFGS: 168 17:02:18 -293.569033 22.107180 BFGS: 169 17:02:19 -294.709201 21.887734 BFGS: 170 17:02:19 -295.860988 21.695224 BFGS: 171 17:02:20 -297.023950 21.477710 BFGS: 172 17:02:21 -298.198712 21.289273 BFGS: 173 17:02:21 -299.384621 21.067218 BFGS: 174 17:02:22 -300.582035 20.885366 BFGS: 175 17:02:23 -301.790386 20.665866 BFGS: 176 17:02:24 -303.010357 20.490442 BFGS: 177 17:02:24 -304.241339 20.406552 BFGS: 178 17:02:24 -305.483730 20.637347 BFGS: 179 17:02:24 -306.736815 20.879659 BFGS: 180 17:02:24 -308.001736 21.107531 BFGS: 181 17:02:24 -309.276686 21.337287 BFGS: 182 17:02:24 -310.563959 21.581339 BFGS: 183 17:02:24 -311.861102 21.818288 BFGS: 184 17:02:24 -313.170744 22.045561 BFGS: 185 17:02:24 -314.488572 22.276307 BFGS: 186 17:02:24 -315.820737 22.478513 BFGS: 187 17:02:24 -317.079793 22.796406 BFGS: 188 17:02:24 -318.419517 23.021016 BFGS: 189 17:02:24 -319.794438 23.224411 BFGS: 190 17:02:24 -321.174255 23.426607 BFGS: 191 17:02:24 -322.563090 23.623218 BFGS: 192 17:02:24 -323.960276 23.814415 BFGS: 193 17:02:24 -325.365811 23.999574 BFGS: 194 17:02:24 -326.779720 24.178759 BFGS: 195 17:02:24 -328.201693 24.353703 BFGS: 196 17:02:24 -329.631762 24.518172 BFGS: 197 17:02:24 -331.069183 24.683624 BFGS: 198 17:02:24 -332.513504 24.830658 BFGS: 199 17:02:25 -333.964290 24.968593 BFGS: 200 17:02:25 -335.421307 25.096236 BFGS: 201 17:02:25 -336.884104 25.212950 BFGS: 202 17:02:25 -338.352227 25.318976 BFGS: 203 17:02:25 -339.825856 25.411515 BFGS: 204 17:02:25 -341.304372 25.529057 BFGS: 205 17:02:25 -342.786992 25.594045 BFGS: 206 17:02:25 -344.272694 25.643589 BFGS: 207 17:02:25 -345.761020 25.682283 BFGS: 208 17:02:25 -347.251020 25.697935 BFGS: 209 17:02:25 -348.742663 25.694513 BFGS: 210 17:02:25 -350.234504 25.671040 BFGS: 211 17:02:25 -351.725964 25.626085 BFGS: 212 17:02:25 -353.216408 25.558166 BFGS: 213 17:02:25 -354.705030 25.465846 BFGS: 214 17:02:25 -356.191157 25.355603 BFGS: 215 17:02:25 -357.673962 25.217976 BFGS: 216 17:02:25 -359.152617 25.051078 BFGS: 217 17:02:25 -360.625689 24.857894 BFGS: 218 17:02:25 -362.092448 24.631671 BFGS: 219 17:02:25 -363.551631 24.357357 BFGS: 220 17:02:25 -365.001909 24.045752 BFGS: 221 17:02:25 -366.441940 23.694367 BFGS: 222 17:02:25 -367.870251 23.300736 BFGS: 223 17:02:26 -369.285380 22.883590 BFGS: 224 17:02:26 -370.685645 22.398233 BFGS: 225 17:02:26 -372.070444 21.874691 BFGS: 226 17:02:26 -373.436505 21.284841 BFGS: 227 17:02:26 -374.782778 20.645190 BFGS: 228 17:02:26 -376.107554 19.956088 BFGS: 229 17:02:26 -377.407567 19.184556 BFGS: 230 17:02:26 -378.681715 18.351915 BFGS: 231 17:02:26 -379.926841 17.440507 BFGS: 232 17:02:26 -381.141345 16.450069 BFGS: 233 17:02:26 -382.322006 15.379935 BFGS: 234 17:02:26 -383.466619 14.239453 BFGS: 235 17:02:26 -384.571840 12.990982 BFGS: 236 17:02:26 -385.635393 11.644832 BFGS: 237 17:02:26 -386.655349 10.216406 BFGS: 238 17:02:26 -387.627938 9.578573 BFGS: 239 17:02:26 -388.550546 9.329854 BFGS: 240 17:02:26 -389.419847 9.048575 BFGS: 241 17:02:26 -390.166508 8.758734 BFGS: 242 17:02:26 -390.808502 8.458962 BFGS: 243 17:02:26 -391.365082 8.155019 BFGS: 244 17:02:26 -391.853315 7.839483 BFGS: 245 17:02:26 -392.288209 7.520573 BFGS: 246 17:02:26 -392.683302 7.205543 BFGS: 247 17:02:26 -393.049775 6.882926 BFGS: 248 17:02:26 -393.395300 6.560015 BFGS: 249 17:02:27 -393.725449 6.241543 BFGS: 250 17:02:27 -394.043847 6.363616 BFGS: 251 17:02:27 -394.353254 6.765917 BFGS: 252 17:02:27 -394.654992 7.055718 BFGS: 253 17:02:27 -394.949602 7.243207 BFGS: 254 17:02:27 -395.237330 7.338927 BFGS: 255 17:02:27 -395.517806 7.355887 BFGS: 256 17:02:27 -395.790400 7.300831 BFGS: 257 17:02:27 -396.054451 7.184524 BFGS: 258 17:02:27 -396.309259 7.016351 BFGS: 259 17:02:27 -396.554181 6.805378 BFGS: 260 17:02:27 -396.788710 6.560120 BFGS: 261 17:02:27 -397.012435 6.287006 BFGS: 262 17:02:27 -397.224994 6.005504 BFGS: 263 17:02:27 -397.426597 5.705653 BFGS: 264 17:02:27 -397.617165 5.399278 BFGS: 265 17:02:27 -397.797015 5.099239 BFGS: 266 17:02:27 -397.966570 4.794074 BFGS: 267 17:02:27 -398.126338 4.496436 BFGS: 268 17:02:27 -398.277043 4.214397 BFGS: 269 17:02:27 -398.419889 3.941817 BFGS: 270 17:02:27 -398.555519 3.684279 BFGS: 271 17:02:27 -398.684592 3.445167 BFGS: 272 17:02:27 -398.808359 3.225775 BFGS: 273 17:02:27 -398.927470 3.016315 BFGS: 274 17:02:27 -399.042748 2.834071 BFGS: 275 17:02:28 -399.154939 2.668391 BFGS: 276 17:02:28 -399.264769 2.518482 BFGS: 277 17:02:28 -399.372964 2.383536 BFGS: 278 17:02:28 -399.480175 2.262201 BFGS: 279 17:02:28 -399.587210 2.144761 BFGS: 280 17:02:28 -399.694783 2.039698 BFGS: 281 17:02:28 -399.804645 1.950051 BFGS: 282 17:02:28 -399.915513 1.867968 BFGS: 283 17:02:28 -400.027837 1.792737 BFGS: 284 17:02:28 -400.142549 1.722074 BFGS: 285 17:02:28 -400.259282 1.654833 BFGS: 286 17:02:28 -400.378508 1.588796 BFGS: 287 17:02:28 -400.500531 1.525655 BFGS: 288 17:02:28 -400.625343 1.463958 BFGS: 289 17:02:28 -400.753175 1.402662 BFGS: 290 17:02:28 -400.883837 1.342118 BFGS: 291 17:02:28 -401.017564 1.282010 BFGS: 292 17:02:28 -401.154274 1.222029 BFGS: 293 17:02:28 -401.294021 1.185318 BFGS: 294 17:02:28 -401.436832 1.216312 BFGS: 295 17:02:28 -401.582780 1.349946 BFGS: 296 17:02:28 -401.732133 1.513001 BFGS: 297 17:02:28 -401.884633 1.679234 BFGS: 298 17:02:28 -402.040519 1.847678 BFGS: 299 17:02:28 -402.199698 2.023819 BFGS: 300 17:02:28 -402.362023 2.198413 BFGS: 301 17:02:28 -402.527630 2.375764 BFGS: 302 17:02:28 -402.696435 2.556211 BFGS: 303 17:02:29 -402.868529 2.739036 BFGS: 304 17:02:29 -403.043617 2.926663 BFGS: 305 17:02:29 -403.221958 3.103783 BFGS: 306 17:02:29 -403.403422 3.297962 BFGS: 307 17:02:29 -403.588245 3.491814 BFGS: 308 17:02:29 -403.776204 3.685391 BFGS: 309 17:02:29 -403.967327 3.880924 BFGS: 310 17:02:29 -404.161656 4.076641 BFGS: 311 17:02:29 -404.359188 4.276523 BFGS: 312 17:02:29 -404.560378 4.470539 BFGS: 313 17:02:29 -404.764580 4.675943 BFGS: 314 17:02:29 -404.972132 4.879577 BFGS: 315 17:02:29 -405.183075 5.083155 BFGS: 316 17:02:29 -405.397468 5.287055 BFGS: 317 17:02:29 -405.615455 5.490545 BFGS: 318 17:02:29 -405.837026 5.695538 BFGS: 319 17:02:29 -406.062267 5.900687 BFGS: 320 17:02:29 -406.291275 6.106232 BFGS: 321 17:02:29 -406.524141 6.311744 BFGS: 322 17:02:29 -406.760983 6.517403 BFGS: 323 17:02:29 -407.001911 6.722907 BFGS: 324 17:02:29 -407.247110 6.931840 BFGS: 325 17:02:29 -407.496710 7.137110 BFGS: 326 17:02:29 -407.750964 7.343102 BFGS: 327 17:02:29 -408.009966 7.548669 BFGS: 328 17:02:29 -408.273810 7.753168 BFGS: 329 17:02:29 -408.542703 7.957433 BFGS: 330 17:02:29 -408.816786 8.160562 BFGS: 331 17:02:29 -409.096281 8.363386 BFGS: 332 17:02:29 -409.381553 8.568448 BFGS: 333 17:02:30 -409.672623 8.771493 BFGS: 334 17:02:30 -409.969707 8.972450 BFGS: 335 17:02:30 -410.273131 9.172935 BFGS: 336 17:02:30 -410.583413 9.371473 BFGS: 337 17:02:30 -410.900356 9.572502 BFGS: 338 17:02:30 -411.224322 9.769627 BFGS: 339 17:02:30 -411.555813 9.967179 BFGS: 340 17:02:30 -411.895168 10.161882 BFGS: 341 17:02:30 -412.242406 10.359168 BFGS: 342 17:02:30 -412.597705 10.552934 BFGS: 343 17:02:30 -412.961813 10.747213 BFGS: 344 17:02:30 -413.334683 10.943455 BFGS: 345 17:02:30 -413.717165 11.129883 BFGS: 346 17:02:30 -414.108893 11.318244 BFGS: 347 17:02:30 -414.510797 11.508735 BFGS: 348 17:02:30 -414.922859 11.694019 BFGS: 349 17:02:30 -415.346459 11.888578 BFGS: 350 17:02:30 -415.781041 12.070400 BFGS: 351 17:02:30 -416.228036 12.258802 BFGS: 352 17:02:30 -416.685445 12.433371 BFGS: 353 17:02:30 -417.157002 12.633841 BFGS: 354 17:02:30 -417.558487 12.934816 BFGS: 355 17:02:30 -418.082173 13.085649 BFGS: 356 17:02:30 -418.580410 13.268311 BFGS: 357 17:02:30 -419.131906 13.419417 BFGS: 358 17:02:30 -419.696165 13.458223 BFGS: 359 17:02:30 -420.269035 13.645540 BFGS: 360 17:02:30 -420.846205 13.887715 BFGS: 361 17:02:31 -421.436265 13.997382 BFGS: 362 17:02:31 -422.020540 14.092129 BFGS: 363 17:02:31 -422.653585 14.328575 BFGS: 364 17:02:31 -423.286773 14.572700 BFGS: 365 17:02:31 -423.923384 14.812426 BFGS: 366 17:02:31 -424.565612 15.048141 BFGS: 367 17:02:31 -425.215579 15.276777 BFGS: 368 17:02:31 -425.875179 15.497411 BFGS: 369 17:02:31 -426.546120 15.721326 BFGS: 370 17:02:31 -427.230151 15.930860 BFGS: 371 17:02:31 -427.928717 16.138160 BFGS: 372 17:02:31 -428.644002 16.343875 BFGS: 373 17:02:31 -429.377156 17.260877 BFGS: 374 17:02:31 -430.129762 18.917380 BFGS: 375 17:02:31 -430.903195 20.478569 BFGS: 376 17:02:31 -431.699159 21.949874 BFGS: 377 17:02:31 -432.519327 23.338264 BFGS: 378 17:02:31 -433.364841 24.640370 BFGS: 379 17:02:31 -434.237398 25.854970 BFGS: 380 17:02:31 -435.138526 27.002221 BFGS: 381 17:02:31 -436.068348 28.076989 BFGS: 382 17:02:31 -437.028344 29.084448 BFGS: 383 17:02:31 -438.019008 30.026856 BFGS: 384 17:02:31 -439.041066 30.908826 BFGS: 385 17:02:31 -440.094885 31.733454 BFGS: 386 17:02:31 -441.181068 32.504695 BFGS: 387 17:02:31 -442.299759 33.231268 BFGS: 388 17:02:32 -443.451687 33.907434 BFGS: 389 17:02:32 -444.635965 34.539863 BFGS: 390 17:02:32 -445.852504 35.131952 BFGS: 391 17:02:32 -447.100497 35.686410 BFGS: 392 17:02:32 -448.378928 36.207221 BFGS: 393 17:02:32 -449.685641 36.698310 BFGS: 394 17:02:32 -451.019683 37.163293 BFGS: 395 17:02:32 -452.379028 37.605301 BFGS: 396 17:02:32 -453.761346 38.028004 BFGS: 397 17:02:32 -455.164203 38.434189 BFGS: 398 17:02:32 -456.585560 38.828076 BFGS: 399 17:02:32 -458.021773 39.212642 BFGS: 400 17:02:32 -459.470648 39.592138 BFGS: 401 17:02:32 -460.929339 39.970174 BFGS: 402 17:02:32 -462.396853 40.349568 BFGS: 403 17:02:32 -463.866213 40.735590 BFGS: 404 17:02:32 -465.334526 41.124433 BFGS: 405 17:02:32 -466.797426 41.519202 BFGS: 406 17:02:32 -468.253950 41.914435 BFGS: 407 17:02:32 -469.700596 42.310059 BFGS: 408 17:02:32 -471.135025 42.704107 BFGS: 409 17:02:32 -472.554775 43.095889 BFGS: 410 17:02:32 -473.959011 43.480616 BFGS: 411 17:02:32 -475.344676 43.860749 BFGS: 412 17:02:32 -476.712996 44.227732 BFGS: 413 17:02:33 -478.062707 44.582233 BFGS: 414 17:02:33 -479.392883 44.917855 BFGS: 415 17:02:33 -480.704429 45.227568 BFGS: 416 17:02:33 -481.999085 45.503671 BFGS: 417 17:02:33 -483.277925 45.733680 BFGS: 418 17:02:33 -484.496397 45.899679 BFGS: 419 17:02:33 -485.640873 45.995552 BFGS: 420 17:02:33 -486.717902 46.013936 BFGS: 421 17:02:33 -487.735832 45.952775 BFGS: 422 17:02:33 -488.704835 45.805185 BFGS: 423 17:02:33 -489.629494 45.566915 BFGS: 424 17:02:33 -490.516419 45.242640 BFGS: 425 17:02:33 -491.368900 44.815038 BFGS: 426 17:02:33 -492.190138 44.284779 BFGS: 427 17:02:33 -492.982728 43.644533 BFGS: 428 17:02:33 -493.748461 42.895037 BFGS: 429 17:02:33 -494.487808 42.027733 BFGS: 430 17:02:33 -495.202132 41.038047 BFGS: 431 17:02:33 -495.891180 39.920889 BFGS: 432 17:02:33 -496.555388 38.671756 BFGS: 433 17:02:33 -497.194368 37.288972 BFGS: 434 17:02:33 -497.807044 35.766423 BFGS: 435 17:02:34 -498.393159 34.101393 BFGS: 436 17:02:34 -498.952120 32.298252 BFGS: 437 17:02:34 -499.482905 30.348489 BFGS: 438 17:02:34 -499.984365 28.259169 BFGS: 439 17:02:34 -500.455277 26.452156 BFGS: 440 17:02:34 -500.894713 25.838545 BFGS: 441 17:02:34 -501.302104 25.193097 BFGS: 442 17:02:34 -501.676968 24.517023 BFGS: 443 17:02:34 -502.018993 23.811782 BFGS: 444 17:02:34 -502.328048 23.082614 BFGS: 445 17:02:34 -502.604446 22.332140 BFGS: 446 17:02:34 -502.849199 21.561969 BFGS: 447 17:02:34 -503.063327 20.784004 BFGS: 448 17:02:34 -503.248825 19.997979 BFGS: 449 17:02:34 -503.408691 19.217006 BFGS: 450 17:02:34 -503.546169 18.446094 BFGS: 451 17:02:34 -503.667200 17.704298 BFGS: 452 17:02:34 -503.778111 17.024518 BFGS: 453 17:02:34 -503.887221 16.407233 BFGS: 454 17:02:35 -504.003104 15.919089 BFGS: 455 17:02:35 -504.134595 15.557385 BFGS: 456 17:02:35 -504.289110 15.364353 BFGS: 457 17:02:35 -504.469876 15.345339 BFGS: 458 17:02:35 -504.677461 15.527074 BFGS: 459 17:02:35 -504.915593 15.912263 BFGS: 460 17:02:35 -505.192201 16.580962 BFGS: 461 17:02:35 -505.527148 18.506010 BFGS: 462 17:02:35 -505.936218 20.059598 BFGS: 463 17:02:35 -506.168438 21.325601 BFGS: 464 17:02:35 -506.295432 21.713262 BFGS: 465 17:02:35 -506.355932 21.279473 BFGS: 466 17:02:35 -506.414269 20.547750 BFGS: 467 17:02:35 -506.464426 19.960840 BFGS: 468 17:02:35 -506.564029 19.519511 BFGS: 469 17:02:35 -506.676985 22.811026 BFGS: 470 17:02:35 -506.760730 24.244818 BFGS: 471 17:02:35 -506.836466 25.063358 BFGS: 472 17:02:35 -506.907474 25.582086 BFGS: 473 17:02:35 -506.974817 25.943853 BFGS: 474 17:02:36 -507.039182 26.214365 BFGS: 475 17:02:36 -507.101782 26.436063 BFGS: 476 17:02:36 -507.164016 26.624231 BFGS: 477 17:02:36 -507.227640 26.794534 BFGS: 478 17:02:36 -507.294528 26.944417 BFGS: 479 17:02:36 -507.366786 27.097497 BFGS: 480 17:02:36 -507.446842 27.248937 BFGS: 481 17:02:36 -507.536812 27.391237 BFGS: 482 17:02:36 -507.638001 27.557897 BFGS: 483 17:02:36 -507.753244 27.724146 BFGS: 484 17:02:36 -507.883457 27.896689 BFGS: 485 17:02:36 -508.030435 28.077389 BFGS: 486 17:02:36 -508.195895 28.266505 BFGS: 487 17:02:36 -508.380843 28.478561 BFGS: 488 17:02:36 -508.584637 28.687049 BFGS: 489 17:02:36 -508.807895 28.896271 BFGS: 490 17:02:36 -509.052408 29.132010 BFGS: 491 17:02:36 -509.317211 29.365760 BFGS: 492 17:02:37 -509.602948 29.609435 BFGS: 493 17:02:38 -509.909371 29.859301 BFGS: 494 17:02:38 -510.236255 30.116940 BFGS: 495 17:02:39 -510.583224 30.379994 BFGS: 496 17:02:39 -510.950231 30.648196 BFGS: 497 17:02:40 -511.332147 30.889083 BFGS: 498 17:02:40 -511.735913 31.167994 BFGS: 499 17:02:41 -512.156252 31.425495 BFGS: 500 17:02:41 -512.594931 31.707438 BFGS: 501 17:02:42 -513.050291 31.974757 BFGS: 502 17:02:42 -513.523459 32.256814 BFGS: 503 17:02:43 -514.011067 32.519490 BFGS: 504 17:02:43 -514.514789 32.785387 BFGS: 505 17:02:44 -515.033363 33.036133 BFGS: 506 17:02:44 -515.566736 33.282184 BFGS: 507 17:02:45 -516.114290 33.514013 BFGS: 508 17:02:45 -516.675825 33.735544 BFGS: 509 17:02:45 -517.251084 33.941153 BFGS: 510 17:02:46 -517.839077 34.135823 BFGS: 511 17:02:46 -518.439453 34.308808 BFGS: 512 17:02:47 -519.054162 34.469610 BFGS: 513 17:02:47 -519.680183 34.603291 BFGS: 514 17:02:48 -520.319346 34.711316 BFGS: 515 17:02:48 -520.970526 34.792818 BFGS: 516 17:02:49 -521.633134 34.853979 BFGS: 517 17:02:49 -522.308992 34.878401 BFGS: 518 17:02:49 -522.997497 34.876251 BFGS: 519 17:02:50 -523.697459 34.843780 BFGS: 520 17:02:50 -524.410495 34.765267 BFGS: 521 17:02:51 -525.136443 34.654793 BFGS: 522 17:02:51 -525.875657 34.498956 BFGS: 523 17:02:51 -526.628977 34.305875 BFGS: 524 17:02:52 -527.396221 34.070094 BFGS: 525 17:02:52 -528.178254 33.785177 BFGS: 526 17:02:53 -528.976953 33.466796 BFGS: 527 17:02:53 -529.790150 33.083011 BFGS: 528 17:02:54 -530.627773 32.689435 BFGS: 529 17:02:54 -531.475065 32.199680 BFGS: 530 17:02:55 -532.351181 31.678315 BFGS: 531 17:02:55 -533.241636 31.070374 BFGS: 532 17:02:55 -534.163335 30.448634 BFGS: 533 17:02:56 -535.105165 29.721201 BFGS: 534 17:02:56 -536.080701 28.983852 BFGS: 535 17:02:57 -537.081465 28.144556 BFGS: 536 17:02:57 -538.119675 27.311142 BFGS: 537 17:02:58 -539.184180 26.376254 BFGS: 538 17:02:58 -540.295528 25.459684 BFGS: 539 17:02:59 -541.434891 24.445622 BFGS: 540 17:02:59 -542.626331 23.541809 BFGS: 541 17:02:59 -543.848138 22.921194 BFGS: 542 17:03:00 -545.124103 22.313472 BFGS: 543 17:03:00 -546.423825 21.702623 BFGS: 544 17:03:01 -547.778457 21.130109 BFGS: 545 17:03:01 -549.151198 20.574699 BFGS: 546 17:03:02 -550.563514 20.084420 BFGS: 547 17:03:02 -551.982441 19.636267 BFGS: 548 17:03:02 -553.427156 19.267766 BFGS: 549 17:03:03 -554.864847 18.948801 BFGS: 550 17:03:03 -556.314545 18.711358 BFGS: 551 17:03:04 -557.782607 18.535779 BFGS: 552 17:03:04 -559.334152 18.406859 BFGS: 553 17:03:05 -560.974977 18.276383 BFGS: 554 17:03:05 -562.758376 18.165858 BFGS: 555 17:03:06 -564.661360 18.036450 BFGS: 556 17:03:06 -566.740583 17.926142 BFGS: 557 17:03:06 -568.923689 17.789508 BFGS: 558 17:03:07 -571.306489 17.709158 BFGS: 559 17:03:07 -573.670748 17.523814 BFGS: 560 17:03:08 -575.840984 17.188815 BFGS: 561 17:03:08 -578.540182 17.046502 BFGS: 562 17:03:09 -581.211299 16.910882 BFGS: 563 17:03:09 -583.878694 16.756780 BFGS: 564 17:03:09 -586.515392 16.523948 BFGS: 565 17:03:10 -589.119491 16.198103 BFGS: 566 17:03:10 -591.664153 15.741529 BFGS: 567 17:03:10 -594.139724 15.140798 BFGS: 568 17:03:11 -596.523958 14.373056 BFGS: 569 17:03:11 -598.793079 13.414855 BFGS: 570 17:03:12 -600.915776 12.232958 BFGS: 571 17:03:12 -602.847839 10.782522 BFGS: 572 17:03:12 -604.534294 8.959174 BFGS: 573 17:03:13 -605.880809 6.573419 BFGS: 574 17:03:13 -606.624661 4.829315 BFGS: 575 17:03:13 -606.788452 3.836194 BFGS: 576 17:03:14 -607.050653 2.036340 BFGS: 577 17:03:14 -607.117029 1.709984 BFGS: 578 17:03:15 -607.146706 1.896347 BFGS: 579 17:03:15 -607.167841 2.144668 BFGS: 580 17:03:16 -607.190993 2.513340 BFGS: 581 17:03:16 -607.216034 2.830264 BFGS: 582 17:03:16 -607.242320 2.856976 BFGS: 583 17:03:17 -607.268212 2.412480 BFGS: 584 17:03:17 -607.290143 1.514020 BFGS: 585 17:03:17 -607.302263 0.621693 BFGS: 586 17:03:18 -607.306412 0.532705 BFGS: 587 17:03:18 -607.307356 0.461857 BFGS: 588 17:03:19 -607.307557 0.293217 BFGS: 589 17:03:19 -607.307623 0.136850 BFGS: 590 17:03:19 -607.307647 0.030838 BFGS: 591 17:03:19 -607.307653 0.009526 BFGS: 592 17:03:20 -607.307654 0.006493 BFGS: 593 17:03:20 -607.307654 0.002823 BFGS: 594 17:03:20 -607.307654 0.000693 BFGS: 595 17:03:20 -607.307654 0.000128 BFGS: 596 17:03:20 -607.307654 0.000027 BFGS: 597 17:03:20 -607.307654 0.000006 BFGS: 598 17:03:20 -607.307654 0.000001 BFGS: 599 17:03:20 -607.307654 0.000000 BFGS: 600 17:03:20 -607.307654 0.000000 BFGS: 601 17:03:21 -607.307654 0.000000 BFGS: 602 17:03:21 -607.307654 0.000000 Minimization converged after 602 steps. Maximum force component: 1.990908854199473e-09 eV/Angstrom Maximum stress component: 2.7193575547946046e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [6.63636602e-01 0.00000000e+00 1.63297436e-34] [3.36363398e-01 0.00000000e+00 6.64109445e-34] [8.36363398e-01 5.00000000e-01 2.85152972e-34] [1.63636602e-01 5.00000000e-01 0.00000000e+00] [8.49390334e-01 2.36116178e-35 5.00000000e-01] [1.50609666e-01 2.13807958e-35 5.00000000e-01] [6.50609666e-01 5.00000000e-01 5.00000000e-01] [3.49390334e-01 5.00000000e-01 5.00000000e-01] [2.27242339e-36 5.27354171e-02 0.00000000e+00] [0.00000000e+00 9.47264583e-01 0.00000000e+00] [5.00000000e-01 4.47264583e-01 1.64404317e-34] [5.00000000e-01 5.52735417e-01 3.30315978e-35] [7.47099413e-01 8.65644888e-01 5.00000000e-01] [2.52900587e-01 1.34355112e-01 5.00000000e-01] [2.52900587e-01 8.65644888e-01 5.00000000e-01] [7.47099413e-01 1.34355112e-01 5.00000000e-01] [7.52900587e-01 6.34355112e-01 5.00000000e-01] [2.47099413e-01 3.65644888e-01 5.00000000e-01] [2.47099413e-01 6.34355112e-01 5.00000000e-01] [7.52900587e-01 3.65644888e-01 5.00000000e-01]] cellpar = Cell([4.071048235040168, 11.826160401303367, 2.049074050956365]) forces = [[ 0.00000000e+00 -1.86583912e-29 -1.29314753e-29] [ 0.00000000e+00 0.00000000e+00 -1.29314753e-29] [-8.02872699e-31 3.96490813e-29 -1.29314753e-29] [ 8.02872699e-31 0.00000000e+00 -1.29314753e-29] [-1.82555253e-10 0.00000000e+00 0.00000000e+00] [ 1.82555253e-10 1.09326511e-31 0.00000000e+00] [ 1.82555253e-10 0.00000000e+00 0.00000000e+00] [-1.82555253e-10 0.00000000e+00 0.00000000e+00] [ 4.31690310e-10 0.00000000e+00 -2.58629506e-29] [-4.31690310e-10 -1.39937934e-29 -2.58629506e-29] [-4.31690310e-10 0.00000000e+00 5.17259011e-29] [ 4.31690310e-10 1.86583912e-29 5.17259011e-29] [ 0.00000000e+00 -1.99090885e-09 -2.58629506e-29] [ 0.00000000e+00 1.99090885e-09 -2.58629506e-29] [ 0.00000000e+00 1.99090885e-09 -2.58629506e-29] [ 0.00000000e+00 -1.99090885e-09 -2.58629506e-29] [-1.86162797e-09 -9.64398968e-11 3.18971032e-11] [ 1.86162797e-09 9.64398968e-11 3.18971032e-11] [ 1.86162797e-09 -9.64398968e-11 -3.18971032e-11] [-1.86162797e-09 9.64398968e-11 -3.18971032e-11] [ 1.86162797e-09 9.64398968e-11 -3.18971032e-11] [-1.86162797e-09 -9.64398968e-11 -3.18971032e-11] [-1.86162797e-09 9.64398968e-11 3.18971032e-11] [ 1.86162797e-09 -9.64398968e-11 3.18971032e-11]] stress = [ 1.56245740e-10 2.71935755e-10 -1.38417501e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.304485582512005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_50_eghi_m, while relaxed is A2B_oC24_65_eghi_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.