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 12:28:56 -153.253558 33.555348 BFGS: 1 12:28:56 -161.870834 15.058490 BFGS: 2 12:28:57 -166.015490 17.403932 BFGS: 3 12:28:58 -169.527588 12.249346 BFGS: 4 12:28:58 -173.175203 9.346053 BFGS: 5 12:28:59 -176.307579 7.001466 BFGS: 6 12:28:59 -178.458641 4.753094 BFGS: 7 12:29:00 -179.762426 4.443545 BFGS: 8 12:29:00 -180.857081 4.532432 BFGS: 9 12:29:01 -181.965198 4.887891 BFGS: 10 12:29:02 -183.319838 5.779666 BFGS: 11 12:29:02 -185.057997 7.245449 BFGS: 12 12:29:03 -187.230671 9.002928 BFGS: 13 12:29:03 -189.757353 9.700453 BFGS: 14 12:29:04 -192.029584 4.868277 BFGS: 15 12:29:05 -192.624793 16.960934 BFGS: 16 12:29:05 -194.072464 4.701438 BFGS: 17 12:29:06 -194.807692 4.637280 BFGS: 18 12:29:06 -195.448245 4.605886 BFGS: 19 12:29:07 -196.042106 4.547776 BFGS: 20 12:29:07 -196.615972 4.477240 BFGS: 21 12:29:08 -197.184937 4.391593 BFGS: 22 12:29:08 -197.758586 4.299054 BFGS: 23 12:29:09 -198.341441 4.201756 BFGS: 24 12:29:10 -198.934258 4.100557 BFGS: 25 12:29:10 -199.532242 4.547550 BFGS: 26 12:29:11 -200.132333 5.275528 BFGS: 27 12:29:11 -200.733186 6.036136 BFGS: 28 12:29:12 -201.334326 6.828532 BFGS: 29 12:29:12 -201.935654 7.652727 BFGS: 30 12:29:13 -202.537283 8.509316 BFGS: 31 12:29:13 -203.139490 9.399402 BFGS: 32 12:29:14 -203.742297 10.325616 BFGS: 33 12:29:14 -204.345930 11.292889 BFGS: 34 12:29:15 -204.950798 12.296178 BFGS: 35 12:29:16 -205.558332 13.334231 BFGS: 36 12:29:17 -206.171041 14.413362 BFGS: 37 12:29:17 -206.791769 15.538448 BFGS: 38 12:29:18 -207.422500 16.713554 BFGS: 39 12:29:19 -208.067282 17.946086 BFGS: 40 12:29:19 -208.731187 19.244475 BFGS: 41 12:29:20 -209.420903 20.619252 BFGS: 42 12:29:20 -210.143802 22.085720 BFGS: 43 12:29:21 -210.910048 23.659866 BFGS: 44 12:29:22 -211.732673 25.364867 BFGS: 45 12:29:22 -212.626741 27.216901 BFGS: 46 12:29:23 -213.604789 29.219111 BFGS: 47 12:29:23 -214.664688 31.316286 BFGS: 48 12:29:24 -215.758232 33.308574 BFGS: 49 12:29:25 -216.778059 34.848734 BFGS: 50 12:29:25 -217.577131 35.168118 BFGS: 51 12:29:26 -218.224787 34.293594 BFGS: 52 12:29:27 -218.811551 32.801836 BFGS: 53 12:29:27 -219.366910 31.120949 BFGS: 54 12:29:28 -219.899579 29.463874 BFGS: 55 12:29:29 -220.414626 27.901040 BFGS: 56 12:29:29 -220.915482 26.436948 BFGS: 57 12:29:30 -221.404247 25.055539 BFGS: 58 12:29:30 -221.880769 23.738255 BFGS: 59 12:29:31 -222.347163 22.473515 BFGS: 60 12:29:31 -222.803862 21.246846 BFGS: 61 12:29:32 -223.251404 20.050029 BFGS: 62 12:29:33 -223.690520 18.877414 BFGS: 63 12:29:33 -224.122018 17.727681 BFGS: 64 12:29:34 -224.546965 16.593940 BFGS: 65 12:29:34 -224.966535 15.476562 BFGS: 66 12:29:35 -225.381614 14.375170 BFGS: 67 12:29:36 -225.793835 13.292594 BFGS: 68 12:29:36 -226.204414 12.217440 BFGS: 69 12:29:37 -226.613883 11.157319 BFGS: 70 12:29:37 -227.023687 10.098436 BFGS: 71 12:29:38 -227.434209 9.045341 BFGS: 72 12:29:39 -227.846072 7.992749 BFGS: 73 12:29:39 -228.261203 6.934358 BFGS: 74 12:29:40 -228.679954 5.888315 BFGS: 75 12:29:41 -229.105661 4.840007 BFGS: 76 12:29:41 -229.540707 4.819535 BFGS: 77 12:29:42 -229.989237 4.937229 BFGS: 78 12:29:42 -230.456002 5.057020 BFGS: 79 12:29:43 -230.947911 5.181507 BFGS: 80 12:29:44 -231.474034 5.464490 BFGS: 81 12:29:44 -232.047379 5.782316 BFGS: 82 12:29:45 -232.685689 6.074323 BFGS: 83 12:29:45 -233.418191 6.336206 BFGS: 84 12:29:46 -234.279510 6.565734 BFGS: 85 12:29:47 -235.317696 6.737603 BFGS: 86 12:29:47 -236.455896 6.880035 BFGS: 87 12:29:48 -237.704470 7.116683 BFGS: 88 12:29:49 -239.019862 7.697009 BFGS: 89 12:29:49 -240.249917 8.267546 BFGS: 90 12:29:50 -241.273777 9.342591 BFGS: 91 12:29:50 -241.938465 11.109250 BFGS: 92 12:29:51 -242.396336 12.700590 BFGS: 93 12:29:52 -242.809922 13.929860 BFGS: 94 12:29:52 -243.209511 14.937129 BFGS: 95 12:29:53 -243.602025 15.810093 BFGS: 96 12:29:54 -243.989302 16.587539 BFGS: 97 12:29:54 -244.372364 17.308439 BFGS: 98 12:29:55 -244.751779 17.979328 BFGS: 99 12:29:55 -245.128624 18.617062 BFGS: 100 12:29:56 -245.502852 19.240152 BFGS: 101 12:29:57 -245.875077 19.826164 BFGS: 102 12:29:57 -246.245301 20.409314 BFGS: 103 12:29:58 -246.614225 20.975071 BFGS: 104 12:29:59 -246.982139 21.535698 BFGS: 105 12:29:59 -247.349806 22.087681 BFGS: 106 12:30:00 -247.717360 22.618588 BFGS: 107 12:30:01 -248.085287 23.172884 BFGS: 108 12:30:01 -248.452605 23.625153 BFGS: 109 12:30:02 -248.821187 24.166374 BFGS: 110 12:30:03 -249.193857 24.413812 BFGS: 111 12:30:03 -249.568998 26.074204 BFGS: 112 12:30:04 -249.956929 26.676157 BFGS: 113 12:30:04 -250.362461 26.849530 BFGS: 114 12:30:05 -250.775863 27.162387 BFGS: 115 12:30:06 -251.204883 27.342798 BFGS: 116 12:30:07 -251.645640 27.556300 BFGS: 117 12:30:07 -252.100389 27.708916 BFGS: 118 12:30:08 -252.568906 27.856362 BFGS: 119 12:30:09 -253.052253 27.967512 BFGS: 120 12:30:10 -253.549773 28.073434 BFGS: 121 12:30:10 -254.061949 28.149629 BFGS: 122 12:30:11 -254.588856 28.211428 BFGS: 123 12:30:12 -255.130321 28.261074 BFGS: 124 12:30:13 -255.686479 28.293812 BFGS: 125 12:30:13 -256.257306 28.313376 BFGS: 126 12:30:14 -256.842814 28.318806 BFGS: 127 12:30:15 -257.442953 28.311819 BFGS: 128 12:30:15 -258.057679 28.292435 BFGS: 129 12:30:16 -258.687030 28.261594 BFGS: 130 12:30:17 -259.330778 28.210686 BFGS: 131 12:30:17 -259.988885 28.164936 BFGS: 132 12:30:18 -260.661252 28.097824 BFGS: 133 12:30:19 -261.347774 28.029919 BFGS: 134 12:30:20 -262.048347 27.945585 BFGS: 135 12:30:20 -262.763164 27.853373 BFGS: 136 12:30:21 -263.491860 27.758008 BFGS: 137 12:30:22 -264.234192 27.647058 BFGS: 138 12:30:22 -264.990129 27.535754 BFGS: 139 12:30:23 -265.759645 27.410810 BFGS: 140 12:30:24 -266.542556 27.286761 BFGS: 141 12:30:25 -267.338700 27.148520 BFGS: 142 12:30:25 -268.147979 27.009530 BFGS: 143 12:30:26 -268.970270 26.860136 BFGS: 144 12:30:27 -269.805717 26.709117 BFGS: 145 12:30:27 -270.653952 26.550149 BFGS: 146 12:30:28 -271.514962 26.390959 BFGS: 147 12:30:29 -272.388553 26.220260 BFGS: 148 12:30:30 -273.274712 26.051861 BFGS: 149 12:30:30 -274.173292 25.873158 BFGS: 150 12:30:31 -275.084460 25.694719 BFGS: 151 12:30:32 -276.008271 25.507023 BFGS: 152 12:30:32 -276.944173 25.328081 BFGS: 153 12:30:33 -277.892269 25.136955 BFGS: 154 12:30:34 -278.852367 24.947036 BFGS: 155 12:30:35 -279.824512 24.753154 BFGS: 156 12:30:35 -280.809072 24.557927 BFGS: 157 12:30:36 -281.805934 24.338472 BFGS: 158 12:30:37 -282.815575 24.147827 BFGS: 159 12:30:37 -283.837028 23.933661 BFGS: 160 12:30:38 -284.870546 23.745237 BFGS: 161 12:30:39 -285.915955 23.539308 BFGS: 162 12:30:40 -286.973596 23.340112 BFGS: 163 12:30:41 -288.043232 23.124627 BFGS: 164 12:30:41 -289.124949 22.928442 BFGS: 165 12:30:42 -290.218519 22.710544 BFGS: 166 12:30:43 -291.323694 22.511676 BFGS: 167 12:30:44 -292.440407 22.295982 BFGS: 168 12:30:45 -293.569033 22.107180 BFGS: 169 12:30:46 -294.709201 21.887734 BFGS: 170 12:30:47 -295.860988 21.695224 BFGS: 171 12:30:48 -297.023950 21.477710 BFGS: 172 12:30:48 -298.198712 21.289273 BFGS: 173 12:30:49 -299.384621 21.067218 BFGS: 174 12:30:50 -300.582035 20.885366 BFGS: 175 12:30:50 -301.790386 20.665866 BFGS: 176 12:30:51 -303.010357 20.490442 BFGS: 177 12:30:52 -304.241339 20.406552 BFGS: 178 12:30:53 -305.483730 20.637347 BFGS: 179 12:30:54 -306.736815 20.879659 BFGS: 180 12:30:54 -308.001736 21.107531 BFGS: 181 12:30:55 -309.276686 21.337287 BFGS: 182 12:30:56 -310.563959 21.581339 BFGS: 183 12:30:57 -311.861102 21.818288 BFGS: 184 12:30:58 -313.170744 22.045561 BFGS: 185 12:30:59 -314.488572 22.276307 BFGS: 186 12:31:00 -315.820737 22.478513 BFGS: 187 12:31:01 -317.079793 22.796406 BFGS: 188 12:31:02 -318.419517 23.021016 BFGS: 189 12:31:03 -319.794438 23.224411 BFGS: 190 12:31:03 -321.174255 23.426607 BFGS: 191 12:31:04 -322.563090 23.623218 BFGS: 192 12:31:05 -323.960276 23.814415 BFGS: 193 12:31:06 -325.365811 23.999574 BFGS: 194 12:31:07 -326.779720 24.178759 BFGS: 195 12:31:08 -328.201693 24.353703 BFGS: 196 12:31:09 -329.631762 24.518172 BFGS: 197 12:31:10 -331.069183 24.683624 BFGS: 198 12:31:11 -332.513504 24.830658 BFGS: 199 12:31:11 -333.964290 24.968593 BFGS: 200 12:31:12 -335.421307 25.096236 BFGS: 201 12:31:13 -336.884104 25.212950 BFGS: 202 12:31:14 -338.352227 25.318976 BFGS: 203 12:31:15 -339.825856 25.411515 BFGS: 204 12:31:16 -341.304372 25.529057 BFGS: 205 12:31:17 -342.786992 25.594045 BFGS: 206 12:31:18 -344.272694 25.643589 BFGS: 207 12:31:19 -345.761020 25.682283 BFGS: 208 12:31:20 -347.251020 25.697935 BFGS: 209 12:31:21 -348.742663 25.694513 BFGS: 210 12:31:22 -350.234503 25.671040 BFGS: 211 12:31:23 -351.725963 25.626085 BFGS: 212 12:31:23 -353.216408 25.558166 BFGS: 213 12:31:24 -354.705030 25.465846 BFGS: 214 12:31:25 -356.191157 25.355603 BFGS: 215 12:31:26 -357.673961 25.217976 BFGS: 216 12:31:27 -359.152616 25.051078 BFGS: 217 12:31:28 -360.625688 24.857894 BFGS: 218 12:31:28 -362.092447 24.631671 BFGS: 219 12:31:29 -363.551631 24.357357 BFGS: 220 12:31:30 -365.001909 24.045752 BFGS: 221 12:31:31 -366.441940 23.694367 BFGS: 222 12:31:32 -367.870251 23.300736 BFGS: 223 12:31:33 -369.285380 22.883590 BFGS: 224 12:31:34 -370.685645 22.398233 BFGS: 225 12:31:35 -372.070444 21.874691 BFGS: 226 12:31:36 -373.436505 21.284841 BFGS: 227 12:31:37 -374.782778 20.645190 BFGS: 228 12:31:37 -376.107554 19.956088 BFGS: 229 12:31:38 -377.407566 19.184556 BFGS: 230 12:31:39 -378.681715 18.351915 BFGS: 231 12:31:40 -379.926841 17.440507 BFGS: 232 12:31:41 -381.141344 16.450069 BFGS: 233 12:31:41 -382.322006 15.379935 BFGS: 234 12:31:42 -383.466619 14.239453 BFGS: 235 12:31:43 -384.571840 12.990982 BFGS: 236 12:31:44 -385.635393 11.644832 BFGS: 237 12:31:45 -386.655349 10.216406 BFGS: 238 12:31:46 -387.627938 9.578573 BFGS: 239 12:31:46 -388.550546 9.329854 BFGS: 240 12:31:47 -389.419847 9.048575 BFGS: 241 12:31:48 -390.166508 8.758734 BFGS: 242 12:31:49 -390.808502 8.458962 BFGS: 243 12:31:50 -391.365082 8.155019 BFGS: 244 12:31:51 -391.853315 7.839483 BFGS: 245 12:31:52 -392.288209 7.520574 BFGS: 246 12:31:53 -392.683302 7.205543 BFGS: 247 12:31:54 -393.049775 6.882926 BFGS: 248 12:31:55 -393.395300 6.560015 BFGS: 249 12:31:56 -393.725449 6.241543 BFGS: 250 12:31:57 -394.043847 6.363616 BFGS: 251 12:31:58 -394.353254 6.765917 BFGS: 252 12:31:59 -394.654992 7.055718 BFGS: 253 12:32:00 -394.949602 7.243207 BFGS: 254 12:32:01 -395.237330 7.338927 BFGS: 255 12:32:02 -395.517806 7.355887 BFGS: 256 12:32:03 -395.790400 7.300831 BFGS: 257 12:32:04 -396.054451 7.184524 BFGS: 258 12:32:05 -396.309259 7.016350 BFGS: 259 12:32:06 -396.554181 6.805378 BFGS: 260 12:32:06 -396.788710 6.560120 BFGS: 261 12:32:07 -397.012435 6.287006 BFGS: 262 12:32:08 -397.224994 6.005504 BFGS: 263 12:32:09 -397.426597 5.705653 BFGS: 264 12:32:10 -397.617165 5.399278 BFGS: 265 12:32:12 -397.797015 5.099239 BFGS: 266 12:32:13 -397.966570 4.794074 BFGS: 267 12:32:14 -398.126338 4.496436 BFGS: 268 12:32:15 -398.277043 4.214397 BFGS: 269 12:32:16 -398.419889 3.941817 BFGS: 270 12:32:17 -398.555519 3.684279 BFGS: 271 12:32:18 -398.684592 3.445167 BFGS: 272 12:32:19 -398.808359 3.225775 BFGS: 273 12:32:19 -398.927470 3.016315 BFGS: 274 12:32:20 -399.042748 2.834071 BFGS: 275 12:32:21 -399.154939 2.668391 BFGS: 276 12:32:22 -399.264769 2.518482 BFGS: 277 12:32:23 -399.372964 2.383536 BFGS: 278 12:32:24 -399.480175 2.262201 BFGS: 279 12:32:25 -399.587210 2.144761 BFGS: 280 12:32:26 -399.694783 2.039698 BFGS: 281 12:32:27 -399.804645 1.950051 BFGS: 282 12:32:27 -399.915513 1.867968 BFGS: 283 12:32:28 -400.027837 1.792737 BFGS: 284 12:32:29 -400.142549 1.722074 BFGS: 285 12:32:30 -400.259282 1.654833 BFGS: 286 12:32:31 -400.378508 1.588796 BFGS: 287 12:32:32 -400.500531 1.525655 BFGS: 288 12:32:33 -400.625343 1.463958 BFGS: 289 12:32:34 -400.753175 1.402662 BFGS: 290 12:32:35 -400.883837 1.342118 BFGS: 291 12:32:35 -401.017564 1.282010 BFGS: 292 12:32:36 -401.154274 1.222029 BFGS: 293 12:32:37 -401.294021 1.185318 BFGS: 294 12:32:38 -401.436832 1.216312 BFGS: 295 12:32:39 -401.582780 1.349945 BFGS: 296 12:32:40 -401.732133 1.513001 BFGS: 297 12:32:41 -401.884633 1.679234 BFGS: 298 12:32:42 -402.040519 1.847678 BFGS: 299 12:32:43 -402.199698 2.023819 BFGS: 300 12:32:44 -402.362023 2.198413 BFGS: 301 12:32:45 -402.527630 2.375764 BFGS: 302 12:32:46 -402.696435 2.556211 BFGS: 303 12:32:47 -402.868529 2.739036 BFGS: 304 12:32:48 -403.043617 2.926663 BFGS: 305 12:32:48 -403.221958 3.103783 BFGS: 306 12:32:49 -403.403422 3.297962 BFGS: 307 12:32:50 -403.588245 3.491814 BFGS: 308 12:32:51 -403.776203 3.685391 BFGS: 309 12:32:52 -403.967327 3.880924 BFGS: 310 12:32:54 -404.161656 4.076641 BFGS: 311 12:32:54 -404.359188 4.276523 BFGS: 312 12:32:55 -404.560378 4.470539 BFGS: 313 12:32:56 -404.764580 4.675943 BFGS: 314 12:32:57 -404.972132 4.879577 BFGS: 315 12:32:58 -405.183075 5.083154 BFGS: 316 12:32:59 -405.397468 5.287055 BFGS: 317 12:33:00 -405.615455 5.490545 BFGS: 318 12:33:00 -405.837026 5.695538 BFGS: 319 12:33:01 -406.062267 5.900687 BFGS: 320 12:33:02 -406.291274 6.106232 BFGS: 321 12:33:03 -406.524141 6.311744 BFGS: 322 12:33:04 -406.760983 6.517403 BFGS: 323 12:33:05 -407.001911 6.722907 BFGS: 324 12:33:06 -407.247110 6.931840 BFGS: 325 12:33:07 -407.496710 7.137110 BFGS: 326 12:33:08 -407.750964 7.343102 BFGS: 327 12:33:09 -408.009966 7.548669 BFGS: 328 12:33:10 -408.273810 7.753168 BFGS: 329 12:33:10 -408.542703 7.957433 BFGS: 330 12:33:11 -408.816786 8.160562 BFGS: 331 12:33:12 -409.096281 8.363386 BFGS: 332 12:33:13 -409.381553 8.568448 BFGS: 333 12:33:14 -409.672623 8.771493 BFGS: 334 12:33:15 -409.969707 8.972450 BFGS: 335 12:33:16 -410.273131 9.172935 BFGS: 336 12:33:17 -410.583413 9.371473 BFGS: 337 12:33:18 -410.900356 9.572502 BFGS: 338 12:33:18 -411.224322 9.769627 BFGS: 339 12:33:19 -411.555813 9.967179 BFGS: 340 12:33:20 -411.895168 10.161882 BFGS: 341 12:33:21 -412.242406 10.359168 BFGS: 342 12:33:22 -412.597705 10.552934 BFGS: 343 12:33:23 -412.961813 10.747213 BFGS: 344 12:33:24 -413.334683 10.943455 BFGS: 345 12:33:25 -413.717165 11.129883 BFGS: 346 12:33:26 -414.108893 11.318244 BFGS: 347 12:33:26 -414.510797 11.508735 BFGS: 348 12:33:27 -414.922859 11.694019 BFGS: 349 12:33:28 -415.346459 11.888578 BFGS: 350 12:33:29 -415.781041 12.070399 BFGS: 351 12:33:30 -416.228036 12.258802 BFGS: 352 12:33:31 -416.685444 12.433371 BFGS: 353 12:33:32 -417.157002 12.633841 BFGS: 354 12:33:33 -417.558492 12.934812 BFGS: 355 12:33:34 -418.082177 13.085646 BFGS: 356 12:33:35 -418.580415 13.268308 BFGS: 357 12:33:36 -419.131906 13.419418 BFGS: 358 12:33:37 -419.696006 13.458061 BFGS: 359 12:33:37 -420.268960 13.645354 BFGS: 360 12:33:38 -420.846411 13.887007 BFGS: 361 12:33:39 -421.436227 13.996917 BFGS: 362 12:33:40 -422.020057 14.091873 BFGS: 363 12:33:40 -422.653406 14.327613 BFGS: 364 12:33:41 -423.286950 14.571609 BFGS: 365 12:33:42 -423.923245 14.814033 BFGS: 366 12:33:43 -424.564005 15.054649 BFGS: 367 12:33:44 -425.210849 15.289911 BFGS: 368 12:33:45 -425.865226 15.518250 BFGS: 369 12:33:46 -426.528393 15.750435 BFGS: 370 12:33:47 -427.201717 15.968424 BFGS: 371 12:33:48 -427.886278 16.184110 BFGS: 372 12:33:48 -428.583935 16.559048 BFGS: 373 12:33:49 -429.295573 18.546029 BFGS: 374 12:33:50 -430.022514 20.460118 BFGS: 375 12:33:51 -430.765971 22.292942 BFGS: 376 12:33:52 -431.527504 24.047709 BFGS: 377 12:33:53 -432.308666 25.729273 BFGS: 378 12:33:54 -433.110574 27.332464 BFGS: 379 12:33:55 -433.935000 28.854067 BFGS: 380 12:33:56 -434.783278 30.312657 BFGS: 381 12:33:57 -435.655781 31.701876 BFGS: 382 12:33:58 -436.554063 33.025116 BFGS: 383 12:33:59 -437.478775 34.283610 BFGS: 384 12:34:00 -438.430815 35.480697 BFGS: 385 12:34:00 -439.410745 36.618747 BFGS: 386 12:34:02 -440.419399 37.700842 BFGS: 387 12:34:02 -441.456927 38.735493 BFGS: 388 12:34:03 -442.524516 39.716723 BFGS: 389 12:34:04 -443.621451 40.650533 BFGS: 390 12:34:05 -444.747946 41.540359 BFGS: 391 12:34:07 -445.903274 42.389077 BFGS: 392 12:34:08 -447.086621 43.200455 BFGS: 393 12:34:09 -448.296050 43.979603 BFGS: 394 12:34:10 -449.530745 44.729510 BFGS: 395 12:34:11 -450.788799 45.454945 BFGS: 396 12:34:12 -452.067950 46.159878 BFGS: 397 12:34:13 -453.365854 46.848268 BFGS: 398 12:34:14 -454.680480 47.525660 BFGS: 399 12:34:15 -456.008257 48.196984 BFGS: 400 12:34:16 -457.347168 48.867656 BFGS: 401 12:34:17 -458.695113 49.545274 BFGS: 402 12:34:18 -460.045472 50.230079 BFGS: 403 12:34:19 -461.394769 50.925871 BFGS: 404 12:34:20 -462.739741 51.632480 BFGS: 405 12:34:21 -464.077567 52.351892 BFGS: 406 12:34:22 -465.403654 53.090186 BFGS: 407 12:34:23 -466.716459 53.847831 BFGS: 408 12:34:25 -468.012910 54.628074 BFGS: 409 12:34:26 -469.291348 55.433317 BFGS: 410 12:34:27 -470.550185 56.267218 BFGS: 411 12:34:28 -471.789176 57.131351 BFGS: 412 12:34:28 -473.007198 58.030272 BFGS: 413 12:34:29 -474.207011 58.962518 BFGS: 414 12:34:30 -475.387100 59.933390 BFGS: 415 12:34:31 -476.529678 60.912421 BFGS: 416 12:34:32 -477.587724 61.860092 BFGS: 417 12:34:33 -478.572062 62.758416 BFGS: 418 12:34:34 -479.497865 63.617038 BFGS: 419 12:34:35 -480.377892 64.432694 BFGS: 420 12:34:36 -481.217153 65.203025 BFGS: 421 12:34:37 -482.022748 65.919787 BFGS: 422 12:34:38 -482.801921 66.592549 BFGS: 423 12:34:39 -483.557554 67.210500 BFGS: 424 12:34:40 -484.295491 67.778059 BFGS: 425 12:34:40 -485.016010 68.280441 BFGS: 426 12:34:41 -485.722397 68.725168 BFGS: 427 12:34:42 -486.415642 69.101327 BFGS: 428 12:34:42 -487.097630 69.415784 BFGS: 429 12:34:43 -487.769075 69.650962 BFGS: 430 12:34:44 -488.430711 69.812865 BFGS: 431 12:34:44 -489.081880 69.888434 BFGS: 432 12:34:45 -489.722988 69.873977 BFGS: 433 12:34:46 -490.353803 69.761155 BFGS: 434 12:34:46 -490.974024 69.541343 BFGS: 435 12:34:47 -491.583184 69.204534 BFGS: 436 12:34:48 -492.180688 68.739286 BFGS: 437 12:34:48 -492.765986 68.135005 BFGS: 438 12:34:49 -493.338296 67.374868 BFGS: 439 12:34:50 -493.896217 66.431382 BFGS: 440 12:34:50 -494.438858 65.292892 BFGS: 441 12:34:51 -494.964576 63.924496 BFGS: 442 12:34:51 -495.472308 62.293445 BFGS: 443 12:34:52 -495.960123 60.357189 BFGS: 444 12:34:53 -496.425363 58.059849 BFGS: 445 12:34:54 -496.866444 55.329477 BFGS: 446 12:34:55 -497.278846 52.041828 BFGS: 447 12:34:56 -497.660222 48.035737 BFGS: 448 12:34:57 -498.004822 43.018433 BFGS: 449 12:34:57 -498.307128 36.266656 BFGS: 450 12:34:58 -498.529840 27.455628 BFGS: 451 12:34:59 -498.656099 25.269089 BFGS: 452 12:35:00 -498.840236 24.796885 BFGS: 453 12:35:00 -498.969647 25.394255 BFGS: 454 12:35:01 -499.080378 26.066372 BFGS: 455 12:35:02 -499.185645 26.514337 BFGS: 456 12:35:03 -499.292112 26.624129 BFGS: 457 12:35:03 -499.403710 26.352171 BFGS: 458 12:35:04 -499.522265 25.690715 BFGS: 459 12:35:05 -499.648947 24.587335 BFGS: 460 12:35:06 -499.785241 22.968287 BFGS: 461 12:35:07 -499.932250 20.746375 BFGS: 462 12:35:08 -500.090467 17.807468 BFGS: 463 12:35:09 -500.262092 17.219781 BFGS: 464 12:35:09 -500.453580 17.334720 BFGS: 465 12:35:10 -500.679236 17.550279 BFGS: 466 12:35:11 -500.896426 17.840411 BFGS: 467 12:35:12 -501.200557 19.251293 BFGS: 468 12:35:13 -501.483308 23.788325 BFGS: 469 12:35:14 -501.779257 26.513070 BFGS: 470 12:35:14 -502.109076 28.489075 BFGS: 471 12:35:15 -502.477291 30.129474 BFGS: 472 12:35:16 -502.884737 31.546201 BFGS: 473 12:35:17 -503.328551 32.850422 BFGS: 474 12:35:18 -503.807536 34.019630 BFGS: 475 12:35:19 -504.318286 35.117934 BFGS: 476 12:35:20 -504.854501 36.104585 BFGS: 477 12:35:20 -505.408466 36.989365 BFGS: 478 12:35:21 -505.968666 37.715662 BFGS: 479 12:35:22 -506.525308 38.251254 BFGS: 480 12:35:23 -507.069774 38.583142 BFGS: 481 12:35:24 -507.584404 38.665579 BFGS: 482 12:35:25 -508.056748 38.446470 BFGS: 483 12:35:26 -508.470380 37.942468 BFGS: 484 12:35:27 -508.823234 36.949335 BFGS: 485 12:35:27 -509.113815 35.570076 BFGS: 486 12:35:28 -509.346877 33.773837 BFGS: 487 12:35:29 -509.531306 31.529679 BFGS: 488 12:35:30 -509.675824 28.884742 BFGS: 489 12:35:31 -509.789522 25.809418 BFGS: 490 12:35:32 -509.882813 22.011627 BFGS: 491 12:35:33 -509.946768 21.240449 BFGS: 492 12:35:33 -510.024022 20.781698 BFGS: 493 12:35:34 -510.089180 20.485568 BFGS: 494 12:35:35 -510.144621 20.362834 BFGS: 495 12:35:36 -510.208255 21.264253 BFGS: 496 12:35:37 -510.290158 22.272665 BFGS: 497 12:35:38 -510.394556 22.983366 BFGS: 498 12:35:39 -510.523458 23.458789 BFGS: 499 12:35:40 -510.676978 23.762140 BFGS: 500 12:35:40 -510.856500 23.945538 BFGS: 501 12:35:41 -511.060760 24.027120 BFGS: 502 12:35:42 -511.289799 24.072311 BFGS: 503 12:35:43 -511.544561 24.053499 BFGS: 504 12:35:44 -511.824307 24.039320 BFGS: 505 12:35:45 -512.128876 24.005215 BFGS: 506 12:35:45 -512.459171 23.962804 BFGS: 507 12:35:46 -512.814282 23.906635 BFGS: 508 12:35:47 -513.192557 23.867505 BFGS: 509 12:35:48 -513.594688 23.823660 BFGS: 510 12:35:49 -514.020161 23.796961 BFGS: 511 12:35:50 -514.467223 23.745987 BFGS: 512 12:35:51 -514.936413 23.730000 BFGS: 513 12:35:51 -515.426636 23.700692 BFGS: 514 12:35:52 -515.937333 23.686960 BFGS: 515 12:35:53 -516.467689 23.669170 BFGS: 516 12:35:54 -517.017140 23.659727 BFGS: 517 12:35:55 -517.585011 23.648795 BFGS: 518 12:35:56 -518.170846 23.641857 BFGS: 519 12:35:57 -518.773632 23.624610 BFGS: 520 12:35:58 -519.393785 23.631050 BFGS: 521 12:35:59 -520.030385 23.610963 BFGS: 522 12:35:59 -520.683025 23.608967 BFGS: 523 12:36:00 -521.351536 23.588769 BFGS: 524 12:36:01 -522.036124 23.573984 BFGS: 525 12:36:02 -522.735412 23.548263 BFGS: 526 12:36:02 -523.451052 23.522699 BFGS: 527 12:36:03 -524.182427 23.478613 BFGS: 528 12:36:04 -524.929793 23.435567 BFGS: 529 12:36:05 -525.693017 23.375125 BFGS: 530 12:36:06 -526.472660 23.311196 BFGS: 531 12:36:06 -527.265352 23.230907 BFGS: 532 12:36:07 -528.076181 23.154018 BFGS: 533 12:36:08 -528.903890 23.045169 BFGS: 534 12:36:09 -529.749745 22.939298 BFGS: 535 12:36:10 -530.610672 22.801640 BFGS: 536 12:36:10 -531.491631 22.680923 BFGS: 537 12:36:11 -532.391143 22.505451 BFGS: 538 12:36:12 -533.310887 22.345222 BFGS: 539 12:36:13 -534.250234 22.136590 BFGS: 540 12:36:14 -535.211061 21.940063 BFGS: 541 12:36:15 -536.192933 21.697092 BFGS: 542 12:36:16 -537.198068 21.464841 BFGS: 543 12:36:17 -538.224639 21.187925 BFGS: 544 12:36:18 -539.276269 20.921293 BFGS: 545 12:36:19 -540.350344 20.607961 BFGS: 546 12:36:20 -541.453771 20.313147 BFGS: 547 12:36:21 -542.583849 19.993654 BFGS: 548 12:36:22 -543.742996 19.685095 BFGS: 549 12:36:23 -544.932685 19.325362 BFGS: 550 12:36:24 -546.156542 19.009466 BFGS: 551 12:36:24 -547.410609 18.648573 BFGS: 552 12:36:25 -548.698248 18.334829 BFGS: 553 12:36:26 -550.022263 18.004096 BFGS: 554 12:36:27 -551.384493 17.729662 BFGS: 555 12:36:28 -552.779219 17.429230 BFGS: 556 12:36:29 -554.213717 17.228605 BFGS: 557 12:36:30 -555.678009 17.015344 BFGS: 558 12:36:31 -557.179395 16.909181 BFGS: 559 12:36:32 -558.708738 16.793309 BFGS: 560 12:36:33 -560.266084 16.783173 BFGS: 561 12:36:34 -561.838931 16.793198 BFGS: 562 12:36:35 -563.455357 16.831980 BFGS: 563 12:36:36 -565.139909 16.799186 BFGS: 564 12:36:37 -566.901017 16.761500 BFGS: 565 12:36:37 -568.731676 16.654547 BFGS: 566 12:36:38 -570.625180 16.537512 BFGS: 567 12:36:39 -572.551925 16.399019 BFGS: 568 12:36:40 -574.479766 16.284669 BFGS: 569 12:36:41 -576.372037 16.177818 BFGS: 570 12:36:42 -578.193237 16.114279 BFGS: 571 12:36:43 -579.623370 16.134249 BFGS: 572 12:36:44 -581.078949 16.179560 BFGS: 573 12:36:45 -582.465394 16.276416 BFGS: 574 12:36:46 -583.813881 16.370770 BFGS: 575 12:36:47 -585.112188 16.448570 BFGS: 576 12:36:48 -586.370041 16.497236 BFGS: 577 12:36:49 -587.589276 16.518242 BFGS: 578 12:36:50 -588.776316 16.502983 BFGS: 579 12:36:50 -589.933392 16.451393 BFGS: 580 12:36:51 -591.063257 16.358805 BFGS: 581 12:36:52 -592.170058 16.226743 BFGS: 582 12:36:53 -593.251829 16.040241 BFGS: 583 12:36:54 -594.315734 15.807405 BFGS: 584 12:36:55 -595.367417 15.502648 BFGS: 585 12:36:56 -596.390832 15.146853 BFGS: 586 12:36:57 -597.410167 14.696382 BFGS: 587 12:36:58 -598.406102 14.172006 BFGS: 588 12:36:59 -599.392783 13.524077 BFGS: 589 12:37:00 -600.355615 12.781181 BFGS: 590 12:37:01 -601.303967 11.872506 BFGS: 591 12:37:02 -602.215080 10.816111 BFGS: 592 12:37:03 -603.109785 9.495716 BFGS: 593 12:37:04 -603.936464 7.965199 BFGS: 594 12:37:05 -604.747009 5.859812 BFGS: 595 12:37:06 -605.390346 4.755401 BFGS: 596 12:37:07 -605.958131 5.836596 BFGS: 597 12:37:08 -606.041430 6.802895 BFGS: 598 12:37:09 -606.186564 7.363370 BFGS: 599 12:37:10 -606.494414 6.511729 BFGS: 600 12:37:11 -606.808012 5.347627 BFGS: 601 12:37:12 -606.992561 3.779279 BFGS: 602 12:37:13 -607.124649 2.445926 BFGS: 603 12:37:14 -607.191294 2.379353 BFGS: 604 12:37:15 -607.241748 1.919184 BFGS: 605 12:37:16 -607.282166 1.615559 BFGS: 606 12:37:17 -607.299967 1.889681 BFGS: 607 12:37:18 -607.305500 1.402618 BFGS: 608 12:37:19 -607.307055 0.724351 BFGS: 609 12:37:20 -607.307538 0.203684 BFGS: 610 12:37:21 -607.307643 0.029621 BFGS: 611 12:37:22 -607.307653 0.013247 BFGS: 612 12:37:23 -607.307654 0.003288 BFGS: 613 12:37:24 -607.307654 0.000532 BFGS: 614 12:37:25 -607.307654 0.000171 BFGS: 615 12:37:26 -607.307654 0.000058 BFGS: 616 12:37:26 -607.307654 0.000008 BFGS: 617 12:37:27 -607.307654 0.000001 BFGS: 618 12:37:28 -607.307654 0.000000 BFGS: 619 12:37:29 -607.307654 0.000000 BFGS: 620 12:37:30 -607.307654 0.000000 Minimization converged after 620 steps. Maximum force component: 6.932139812128097e-09 eV/Angstrom Maximum stress component: 3.664734830549298e-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 2.13193538e-31] [7.50000000e-01 7.50000000e-01 1.28907543e-31] [7.50000000e-01 2.50000000e-01 2.45038433e-31] [2.50000000e-01 7.50000000e-01 3.61797210e-31] [6.63636602e-01 1.66818876e-33 1.20873842e-33] [3.36363398e-01 0.00000000e+00 7.93787090e-34] [8.36363398e-01 5.00000000e-01 0.00000000e+00] [1.63636602e-01 5.00000000e-01 0.00000000e+00] [8.49390334e-01 0.00000000e+00 5.00000000e-01] [1.50609666e-01 0.00000000e+00 5.00000000e-01] [6.50609666e-01 5.00000000e-01 5.00000000e-01] [3.49390334e-01 5.00000000e-01 5.00000000e-01] [2.94880175e-35 5.27354171e-02 2.55630762e-35] [4.10236472e-35 9.47264583e-01 0.00000000e+00] [5.00000000e-01 4.47264583e-01 0.00000000e+00] [5.00000000e-01 5.52735417e-01 7.63743963e-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([4.071048235012471, 11.826160401262257, 2.049074050973413]) forces = [[ 0.00000000e+00 1.49267130e-28 1.29314753e-29] [ 4.01436349e-31 -1.49267130e-28 1.29314753e-29] [ 8.02872699e-31 -7.46335648e-29 -6.46573764e-30] [ 0.00000000e+00 0.00000000e+00 -6.46573764e-30] [-2.51957722e-09 -5.83074725e-31 1.29314753e-29] [ 2.51957722e-09 2.91537362e-31 1.29314753e-29] [ 2.51957722e-09 0.00000000e+00 -2.58629506e-29] [-2.51957722e-09 0.00000000e+00 -2.58629506e-29] [-6.81123485e-10 0.00000000e+00 2.58629506e-29] [ 6.81123485e-10 0.00000000e+00 0.00000000e+00] [ 6.81123485e-10 0.00000000e+00 -1.29314753e-29] [-6.81123485e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 6.93213981e-09 0.00000000e+00] [ 0.00000000e+00 -6.93213981e-09 0.00000000e+00] [ 0.00000000e+00 -6.93213981e-09 3.23286882e-30] [-4.01436349e-31 6.93213981e-09 3.23286882e-30] [ 5.39706339e-09 1.50731549e-09 3.03661024e-10] [-5.39706339e-09 -1.50731549e-09 3.03661024e-10] [-5.39706339e-09 1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 -1.50731549e-09 -3.03661024e-10] [-5.39706339e-09 -1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 -1.50731549e-09 3.03661024e-10] [-5.39706339e-09 1.50731549e-09 3.03661024e-10]] stress = [-3.24068707e-10 1.27085152e-10 3.66473483e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.304485582512196 =============================================== 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.