element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 21:01:46 -122.990073 21.6643 BFGS: 1 21:01:46 -142.332204 19.8863 BFGS: 2 21:01:46 -152.332909 13.8972 BFGS: 3 21:01:46 -163.426156 11.1759 BFGS: 4 21:01:46 -170.523260 8.6553 BFGS: 5 21:01:46 -175.775664 6.6740 BFGS: 6 21:01:46 -179.694574 6.0422 BFGS: 7 21:01:46 -182.347715 5.5131 BFGS: 8 21:01:46 -184.330330 5.0455 BFGS: 9 21:01:46 -185.933669 4.6144 BFGS: 10 21:01:46 -187.318921 4.2038 BFGS: 11 21:01:46 -188.577786 4.7725 BFGS: 12 21:01:46 -189.740989 5.3375 BFGS: 13 21:01:46 -190.818813 5.7864 BFGS: 14 21:01:46 -191.804196 6.0924 BFGS: 15 21:01:46 -192.687107 6.2440 BFGS: 16 21:01:46 -193.458510 6.2313 BFGS: 17 21:01:46 -194.153389 6.0918 BFGS: 18 21:01:46 -194.836376 5.8568 BFGS: 19 21:01:46 -195.538543 5.5814 BFGS: 20 21:01:46 -196.260072 5.3194 BFGS: 21 21:01:46 -196.991710 5.2917 BFGS: 22 21:01:46 -197.721842 5.2475 BFGS: 23 21:01:46 -198.441971 5.4510 BFGS: 24 21:01:46 -199.146786 5.6291 BFGS: 25 21:01:46 -199.832983 5.7319 BFGS: 26 21:01:46 -200.499072 5.7675 BFGS: 27 21:01:47 -201.142106 5.7597 BFGS: 28 21:01:47 -201.763002 5.7048 BFGS: 29 21:01:47 -202.360392 5.6106 BFGS: 30 21:01:47 -202.933841 5.4811 BFGS: 31 21:01:47 -203.481983 5.3305 BFGS: 32 21:01:47 -204.005528 5.1550 BFGS: 33 21:01:47 -204.504346 4.9604 BFGS: 34 21:01:47 -204.978904 4.7509 BFGS: 35 21:01:47 -205.430109 4.5303 BFGS: 36 21:01:47 -205.854822 4.3042 BFGS: 37 21:01:47 -206.252011 4.0778 BFGS: 38 21:01:47 -206.625199 3.8469 BFGS: 39 21:01:47 -206.977758 3.6411 BFGS: 40 21:01:47 -207.313366 3.4324 BFGS: 41 21:01:47 -207.633739 3.2279 BFGS: 42 21:01:47 -207.942216 3.0342 BFGS: 43 21:01:47 -208.240170 2.8503 BFGS: 44 21:01:47 -208.530452 2.6718 BFGS: 45 21:01:47 -208.814840 2.5122 BFGS: 46 21:01:47 -209.095006 2.4154 BFGS: 47 21:01:47 -209.372406 2.3249 BFGS: 48 21:01:47 -209.648264 2.2404 BFGS: 49 21:01:47 -209.923820 2.1717 BFGS: 50 21:01:47 -210.199096 2.0979 BFGS: 51 21:01:47 -210.475849 2.0287 BFGS: 52 21:01:47 -210.753104 1.9983 BFGS: 53 21:01:47 -211.031695 2.1236 BFGS: 54 21:01:47 -211.310120 2.2400 BFGS: 55 21:01:47 -211.588604 2.4068 BFGS: 56 21:01:47 -211.868092 2.5763 BFGS: 57 21:01:47 -212.149358 2.7497 BFGS: 58 21:01:47 -212.431487 2.9259 BFGS: 59 21:01:47 -212.714370 3.1050 BFGS: 60 21:01:47 -212.998322 3.2867 BFGS: 61 21:01:47 -213.283627 3.4718 BFGS: 62 21:01:47 -213.569798 3.6593 BFGS: 63 21:01:47 -213.857554 3.8496 BFGS: 64 21:01:47 -214.147723 4.0437 BFGS: 65 21:01:47 -214.439366 4.2403 BFGS: 66 21:01:47 -214.735012 4.4485 BFGS: 67 21:01:48 -215.034256 4.6528 BFGS: 68 21:01:48 -215.334877 4.8580 BFGS: 69 21:01:48 -215.638044 5.0644 BFGS: 70 21:01:48 -215.944397 5.2767 BFGS: 71 21:01:48 -216.252072 5.4904 BFGS: 72 21:01:48 -216.561737 5.7061 BFGS: 73 21:01:48 -216.873601 5.9242 BFGS: 74 21:01:48 -217.187793 6.1443 BFGS: 75 21:01:48 -217.505040 6.3668 BFGS: 76 21:01:48 -217.824402 6.5911 BFGS: 77 21:01:48 -218.146174 6.8175 BFGS: 78 21:01:48 -218.470475 7.0460 BFGS: 79 21:01:48 -218.799019 7.2765 BFGS: 80 21:01:48 -219.132562 7.5111 BFGS: 81 21:01:48 -219.468585 7.7469 BFGS: 82 21:01:48 -219.807383 7.9841 BFGS: 83 21:01:48 -220.149085 8.2230 BFGS: 84 21:01:48 -220.493782 8.4635 BFGS: 85 21:01:48 -220.841552 8.7055 BFGS: 86 21:01:48 -221.192471 8.9491 BFGS: 87 21:01:48 -221.546609 9.1941 BFGS: 88 21:01:48 -221.904035 9.4405 BFGS: 89 21:01:48 -222.265096 9.6991 BFGS: 90 21:01:48 -222.632502 9.9504 BFGS: 91 21:01:48 -223.003219 10.2087 BFGS: 92 21:01:48 -223.379212 10.4623 BFGS: 93 21:01:48 -223.758607 10.7166 BFGS: 94 21:01:48 -224.141691 10.9717 BFGS: 95 21:01:48 -224.528575 11.2277 BFGS: 96 21:01:48 -224.919334 11.4845 BFGS: 97 21:01:48 -225.314038 11.7420 BFGS: 98 21:01:48 -225.712753 12.0002 BFGS: 99 21:01:48 -226.115546 12.2591 BFGS: 100 21:01:48 -226.522486 12.5185 BFGS: 101 21:01:48 -226.933640 12.7785 BFGS: 102 21:01:48 -227.349188 13.0379 BFGS: 103 21:01:49 -227.769036 13.2985 BFGS: 104 21:01:49 -228.193383 13.5593 BFGS: 105 21:01:49 -228.622234 13.8203 BFGS: 106 21:01:49 -229.055654 14.0814 BFGS: 107 21:01:49 -229.493720 14.3426 BFGS: 108 21:01:49 -229.936511 14.6038 BFGS: 109 21:01:49 -230.384106 14.8651 BFGS: 110 21:01:49 -230.836588 15.1263 BFGS: 111 21:01:49 -231.294042 15.3874 BFGS: 112 21:01:49 -231.756554 15.6483 BFGS: 113 21:01:49 -232.224328 15.9063 BFGS: 114 21:01:49 -232.697012 16.1666 BFGS: 115 21:01:49 -233.175219 16.4265 BFGS: 116 21:01:49 -233.658887 16.6860 BFGS: 117 21:01:49 -234.148091 16.9451 BFGS: 118 21:01:49 -234.642926 17.2038 BFGS: 119 21:01:49 -235.143495 17.4621 BFGS: 120 21:01:49 -235.649902 17.7200 BFGS: 121 21:01:49 -236.162256 17.9774 BFGS: 122 21:01:49 -236.680666 18.2342 BFGS: 123 21:01:49 -237.205243 18.4905 BFGS: 124 21:01:49 -237.736101 18.7463 BFGS: 125 21:01:49 -238.273676 19.0014 BFGS: 126 21:01:49 -238.818421 19.2556 BFGS: 127 21:01:49 -239.369634 19.5095 BFGS: 128 21:01:49 -239.929758 19.7660 BFGS: 129 21:01:49 -240.496782 20.0194 BFGS: 130 21:01:49 -241.070685 20.2719 BFGS: 131 21:01:49 -241.651711 20.5234 BFGS: 132 21:01:49 -242.240011 20.7740 BFGS: 133 21:01:49 -242.835724 21.0238 BFGS: 134 21:01:49 -243.440190 21.2727 BFGS: 135 21:01:50 -244.051461 21.5202 BFGS: 136 21:01:50 -244.670568 21.7667 BFGS: 137 21:01:50 -245.298059 22.0124 BFGS: 138 21:01:50 -245.936238 22.2597 BFGS: 139 21:01:50 -246.584307 22.5138 BFGS: 140 21:01:50 -247.243245 22.7566 BFGS: 141 21:01:50 -247.910023 23.0008 BFGS: 142 21:01:50 -248.585377 23.2443 BFGS: 143 21:01:50 -249.270316 23.4892 BFGS: 144 21:01:50 -249.964407 23.7317 BFGS: 145 21:01:50 -250.667502 23.9729 BFGS: 146 21:01:50 -251.379711 24.2131 BFGS: 147 21:01:50 -252.101414 24.4523 BFGS: 148 21:01:50 -252.832901 24.6899 BFGS: 149 21:01:50 -253.573898 24.9268 BFGS: 150 21:01:50 -254.324552 25.1629 BFGS: 151 21:01:50 -255.084994 25.3981 BFGS: 152 21:01:50 -255.855436 25.6324 BFGS: 153 21:01:50 -256.635963 25.8657 BFGS: 154 21:01:50 -257.427107 26.1033 BFGS: 155 21:01:50 -258.230430 26.3376 BFGS: 156 21:01:50 -259.045577 26.5681 BFGS: 157 21:01:50 -259.871475 26.7981 BFGS: 158 21:01:50 -260.707988 27.0268 BFGS: 159 21:01:50 -261.555196 27.2545 BFGS: 160 21:01:50 -262.413715 27.4810 BFGS: 161 21:01:50 -263.284126 27.7080 BFGS: 162 21:01:50 -264.165601 27.9329 BFGS: 163 21:01:50 -265.058169 28.1565 BFGS: 164 21:01:51 -265.961936 28.3786 BFGS: 165 21:01:51 -266.877008 28.5994 BFGS: 166 21:01:51 -267.803486 28.8189 BFGS: 167 21:01:51 -268.741468 29.0370 BFGS: 168 21:01:51 -269.691048 29.2536 BFGS: 169 21:01:51 -270.652313 29.4689 BFGS: 170 21:01:51 -271.625349 29.6826 BFGS: 171 21:01:51 -272.610236 29.8949 BFGS: 172 21:01:51 -273.607050 30.1057 BFGS: 173 21:01:51 -274.615863 30.3149 BFGS: 174 21:01:51 -275.636744 30.5226 BFGS: 175 21:01:51 -276.669852 30.7286 BFGS: 176 21:01:51 -277.715257 30.9318 BFGS: 177 21:01:51 -278.772953 31.1338 BFGS: 178 21:01:51 -279.843010 31.3342 BFGS: 179 21:01:51 -280.926191 31.5329 BFGS: 180 21:01:51 -282.021545 31.7299 BFGS: 181 21:01:51 -283.130369 31.9262 BFGS: 182 21:01:51 -284.251845 32.1197 BFGS: 183 21:01:51 -285.385892 32.3111 BFGS: 184 21:01:51 -286.532535 32.5004 BFGS: 185 21:01:51 -287.691798 32.6877 BFGS: 186 21:01:51 -288.863702 32.8728 BFGS: 187 21:01:51 -290.048263 33.0558 BFGS: 188 21:01:51 -291.245809 33.2355 BFGS: 189 21:01:51 -292.455984 33.4143 BFGS: 190 21:01:51 -293.679550 33.5903 BFGS: 191 21:01:51 -294.916140 33.7640 BFGS: 192 21:01:52 -296.165603 33.9351 BFGS: 193 21:01:52 -297.427888 34.1037 BFGS: 194 21:01:52 -298.703719 34.2702 BFGS: 195 21:01:52 -299.992482 34.4338 BFGS: 196 21:01:52 -301.294123 34.5947 BFGS: 197 21:01:52 -302.608626 34.7530 BFGS: 198 21:01:52 -303.935980 34.9086 BFGS: 199 21:01:52 -305.277098 35.0639 BFGS: 200 21:01:52 -306.634715 35.2126 BFGS: 201 21:01:52 -308.006348 35.3625 BFGS: 202 21:01:52 -309.391089 35.5106 BFGS: 203 21:01:52 -310.789968 35.6546 BFGS: 204 21:01:52 -312.201135 35.7953 BFGS: 205 21:01:52 -313.624674 35.9327 BFGS: 206 21:01:52 -315.060652 36.0668 BFGS: 207 21:01:52 -316.509131 36.1977 BFGS: 208 21:01:52 -317.970169 36.3253 BFGS: 209 21:01:52 -319.443815 36.4496 BFGS: 210 21:01:52 -320.930119 36.5706 BFGS: 211 21:01:52 -322.429126 36.6883 BFGS: 212 21:01:52 -323.940879 36.8027 BFGS: 213 21:01:52 -325.465421 36.9137 BFGS: 214 21:01:52 -327.002793 37.0214 BFGS: 215 21:01:52 -328.553037 37.1257 BFGS: 216 21:01:52 -330.116196 37.2266 BFGS: 217 21:01:53 -331.692311 37.3241 BFGS: 218 21:01:53 -333.281424 37.4182 BFGS: 219 21:01:53 -334.883580 37.5088 BFGS: 220 21:01:53 -336.498822 37.5960 BFGS: 221 21:01:53 -338.127495 37.6796 BFGS: 222 21:01:53 -339.773200 37.7610 BFGS: 223 21:01:53 -341.431628 37.8387 BFGS: 224 21:01:53 -343.102919 37.9127 BFGS: 225 21:01:53 -344.787879 37.9831 BFGS: 226 21:01:53 -346.487420 38.0474 BFGS: 227 21:01:53 -348.202584 38.1107 BFGS: 228 21:01:53 -349.932623 38.1711 BFGS: 229 21:01:53 -351.675620 38.2274 BFGS: 230 21:01:53 -353.431725 38.2800 BFGS: 231 21:01:53 -355.202292 38.3306 BFGS: 232 21:01:53 -356.987511 38.3754 BFGS: 233 21:01:53 -358.785687 38.4176 BFGS: 234 21:01:53 -360.597217 38.4554 BFGS: 235 21:01:53 -362.422661 38.4894 BFGS: 236 21:01:53 -364.262193 38.5198 BFGS: 237 21:01:53 -366.115201 38.5459 BFGS: 238 21:01:53 -367.982755 38.5642 BFGS: 239 21:01:53 -369.866340 38.5836 BFGS: 240 21:01:54 -371.765364 38.5938 BFGS: 241 21:01:54 -373.685358 38.6089 BFGS: 242 21:01:54 -375.619596 38.6170 BFGS: 243 21:01:54 -377.566785 38.6287 BFGS: 244 21:01:54 -379.528642 38.6281 BFGS: 245 21:01:54 -381.501777 38.6257 BFGS: 246 21:01:54 -383.489464 38.6209 BFGS: 247 21:01:54 -385.490072 38.6093 BFGS: 248 21:01:54 -387.501595 38.5936 BFGS: 249 21:01:54 -389.524863 38.5754 BFGS: 250 21:01:54 -391.564488 38.5501 BFGS: 251 21:01:54 -393.614334 38.5214 BFGS: 252 21:01:54 -395.675430 38.4864 BFGS: 253 21:01:54 -397.745948 38.4467 BFGS: 254 21:01:54 -399.825883 38.4010 BFGS: 255 21:01:54 -401.914743 38.3499 BFGS: 256 21:01:54 -404.012116 38.2928 BFGS: 257 21:01:54 -406.117390 38.2299 BFGS: 258 21:01:54 -408.229908 38.1608 BFGS: 259 21:01:54 -410.348879 38.0852 BFGS: 260 21:01:54 -412.474248 38.0029 BFGS: 261 21:01:55 -414.607077 37.9143 BFGS: 262 21:01:55 -416.746603 37.8192 BFGS: 263 21:01:55 -418.889712 37.7157 BFGS: 264 21:01:55 -421.032944 37.6047 BFGS: 265 21:01:55 -423.181386 37.4948 BFGS: 266 21:01:55 -425.330950 37.3664 BFGS: 267 21:01:55 -427.473512 37.2283 BFGS: 268 21:01:55 -429.608388 37.0745 BFGS: 269 21:01:55 -431.731727 36.9081 BFGS: 270 21:01:55 -433.840747 36.7229 BFGS: 271 21:01:55 -435.926101 36.5170 BFGS: 272 21:01:55 -438.003029 36.3016 BFGS: 273 21:01:55 -440.071281 36.0751 BFGS: 274 21:01:55 -442.129451 35.8382 BFGS: 275 21:01:55 -444.177463 35.5897 BFGS: 276 21:01:55 -446.212403 35.3314 BFGS: 277 21:01:55 -448.234279 35.0588 BFGS: 278 21:01:55 -450.240375 34.7803 BFGS: 279 21:01:55 -452.230782 34.4828 BFGS: 280 21:01:55 -454.200591 34.1744 BFGS: 281 21:01:55 -456.146992 33.8537 BFGS: 282 21:01:56 -458.070161 33.5159 BFGS: 283 21:01:56 -459.964243 33.1670 BFGS: 284 21:01:56 -461.830112 32.8033 BFGS: 285 21:01:56 -463.661594 32.4243 BFGS: 286 21:01:56 -465.457963 32.0260 BFGS: 287 21:01:56 -467.213407 31.6133 BFGS: 288 21:01:56 -468.928048 31.1795 BFGS: 289 21:01:56 -470.594658 30.7300 BFGS: 290 21:01:56 -472.213173 30.2652 BFGS: 291 21:01:56 -473.777109 29.7771 BFGS: 292 21:01:56 -475.284722 29.2649 BFGS: 293 21:01:56 -476.728888 28.7348 BFGS: 294 21:01:56 -478.110024 28.1775 BFGS: 295 21:01:56 -479.419477 27.6045 BFGS: 296 21:01:56 -480.661803 26.9972 BFGS: 297 21:01:56 -481.821294 26.3795 BFGS: 298 21:01:56 -482.909728 25.7198 BFGS: 299 21:01:56 -483.904682 25.0668 BFGS: 300 21:01:56 -484.828259 24.3509 BFGS: 301 21:01:56 -485.648206 23.6677 BFGS: 302 21:01:57 -486.397527 22.9051 BFGS: 303 21:01:57 -487.036984 22.1844 BFGS: 304 21:01:57 -487.598239 21.3802 BFGS: 305 21:01:57 -488.053864 20.6137 BFGS: 306 21:01:57 -488.422427 19.7817 BFGS: 307 21:01:57 -488.692804 18.9654 BFGS: 308 21:01:57 -488.876259 18.1007 BFGS: 309 21:01:57 -488.978272 17.2431 BFGS: 310 21:01:57 -489.024150 16.6565 BFGS: 311 21:01:57 -489.083670 16.1286 BFGS: 312 21:01:57 -489.153664 15.7364 BFGS: 313 21:01:57 -489.223466 15.4974 BFGS: 314 21:01:57 -489.275913 15.4085 BFGS: 315 21:01:57 -489.284925 15.4890 BFGS: 316 21:01:57 -489.287350 15.5434 BFGS: 317 21:01:57 -489.295894 15.7218 BFGS: 318 21:01:57 -489.310962 15.9103 BFGS: 319 21:01:57 -489.355913 16.3042 BFGS: 320 21:01:57 -489.454936 16.7499 BFGS: 321 21:01:58 -489.622403 17.1259 BFGS: 322 21:01:58 -489.854090 17.4085 BFGS: 323 21:01:58 -490.136762 17.6174 BFGS: 324 21:01:58 -490.473195 17.7650 BFGS: 325 21:01:58 -490.849677 17.8676 BFGS: 326 21:01:58 -491.256173 17.9398 BFGS: 327 21:01:58 -491.685153 17.9931 BFGS: 328 21:01:58 -492.111857 18.0494 BFGS: 329 21:01:58 -492.559501 18.0990 BFGS: 330 21:01:58 -493.008149 18.1552 BFGS: 331 21:01:58 -493.466035 18.2152 BFGS: 332 21:01:58 -493.923592 18.2774 BFGS: 333 21:01:58 -494.406816 18.3417 BFGS: 334 21:01:58 -494.890436 18.4087 BFGS: 335 21:01:58 -495.390514 18.4800 BFGS: 336 21:01:58 -495.903001 18.5534 BFGS: 337 21:01:58 -496.441458 18.6274 BFGS: 338 21:01:58 -496.986386 18.7009 BFGS: 339 21:01:59 -497.537557 18.7822 BFGS: 340 21:01:59 -498.090250 18.8725 BFGS: 341 21:01:59 -498.645714 18.9741 BFGS: 342 21:01:59 -499.198955 19.0898 BFGS: 343 21:01:59 -499.760419 19.4312 BFGS: 344 21:01:59 -500.348796 19.7011 BFGS: 345 21:01:59 -501.036005 19.8447 BFGS: 346 21:01:59 -501.726889 20.0793 BFGS: 347 21:01:59 -502.440066 20.2778 BFGS: 348 21:01:59 -503.099079 20.5680 BFGS: 349 21:01:59 -504.055949 20.6405 BFGS: 350 21:01:59 -505.011264 20.7312 BFGS: 351 21:01:59 -505.970064 20.8196 BFGS: 352 21:01:59 -506.940815 20.9164 BFGS: 353 21:01:59 -507.921339 20.9962 BFGS: 354 21:01:59 -508.931677 21.0751 BFGS: 355 21:01:59 -509.983477 21.1373 BFGS: 356 21:01:59 -511.084472 21.1778 BFGS: 357 21:01:59 -512.232156 21.1978 BFGS: 358 21:02:00 -513.419331 21.1979 BFGS: 359 21:02:00 -514.645061 21.1814 BFGS: 360 21:02:00 -515.906885 21.1426 BFGS: 361 21:02:00 -517.182308 21.1035 BFGS: 362 21:02:00 -518.473812 21.0680 BFGS: 363 21:02:00 -519.766916 21.0171 BFGS: 364 21:02:00 -521.077051 20.9579 BFGS: 365 21:02:00 -522.393343 20.8966 BFGS: 366 21:02:00 -523.709946 20.8342 BFGS: 367 21:02:00 -525.021771 20.7716 BFGS: 368 21:02:00 -526.329885 20.7146 BFGS: 369 21:02:00 -527.603605 20.6576 BFGS: 370 21:02:00 -528.886657 20.5786 BFGS: 371 21:02:00 -530.179934 20.4706 BFGS: 372 21:02:00 -531.486146 20.3308 BFGS: 373 21:02:00 -532.795005 20.1265 BFGS: 374 21:02:00 -534.149559 19.8155 BFGS: 375 21:02:00 -535.591720 19.3525 BFGS: 376 21:02:01 -537.174442 18.6489 BFGS: 377 21:02:01 -538.980307 17.5623 BFGS: 378 21:02:01 -541.125709 15.8382 BFGS: 379 21:02:01 -543.364064 13.5809 BFGS: 380 21:02:01 -545.813851 10.7705 BFGS: 381 21:02:01 -548.572927 11.2915 BFGS: 382 21:02:01 -550.968819 12.8854 BFGS: 383 21:02:01 -552.243478 13.8535 BFGS: 384 21:02:01 -553.143538 16.2782 BFGS: 385 21:02:01 -553.605880 17.9641 BFGS: 386 21:02:01 -553.957585 19.6949 BFGS: 387 21:02:01 -554.470425 18.9045 BFGS: 388 21:02:01 -554.908994 18.9844 BFGS: 389 21:02:01 -555.334463 16.9522 BFGS: 390 21:02:01 -555.679375 15.0276 BFGS: 391 21:02:01 -555.977126 12.6796 BFGS: 392 21:02:01 -556.348303 10.2460 BFGS: 393 21:02:02 -557.136296 7.6428 BFGS: 394 21:02:02 -557.773989 7.5108 BFGS: 395 21:02:02 -558.392162 8.3441 BFGS: 396 21:02:02 -559.003645 9.1543 BFGS: 397 21:02:02 -559.606447 9.9633 BFGS: 398 21:02:02 -560.167126 10.4265 BFGS: 399 21:02:02 -560.749261 10.8164 BFGS: 400 21:02:02 -561.348234 11.3396 BFGS: 401 21:02:02 -561.952608 11.8562 BFGS: 402 21:02:02 -562.558537 12.3713 BFGS: 403 21:02:02 -563.167456 12.8775 BFGS: 404 21:02:02 -563.779254 13.3990 BFGS: 405 21:02:02 -564.393504 13.9364 BFGS: 406 21:02:02 -565.008463 14.4390 BFGS: 407 21:02:02 -565.625684 14.9362 BFGS: 408 21:02:02 -566.244027 15.4547 BFGS: 409 21:02:02 -566.862826 15.9437 BFGS: 410 21:02:03 -567.483580 16.4865 BFGS: 411 21:02:03 -568.102112 16.9547 BFGS: 412 21:02:03 -568.721634 17.4457 BFGS: 413 21:02:03 -569.339582 17.9342 BFGS: 414 21:02:03 -569.956358 18.4083 BFGS: 415 21:02:03 -570.571429 18.8530 BFGS: 416 21:02:03 -571.184365 19.3053 BFGS: 417 21:02:03 -571.793272 19.7278 BFGS: 418 21:02:03 -572.398939 20.1544 BFGS: 419 21:02:03 -572.998340 20.5530 BFGS: 420 21:02:03 -573.593598 20.9697 BFGS: 421 21:02:03 -574.183226 21.3498 BFGS: 422 21:02:03 -574.766618 21.7394 BFGS: 423 21:02:03 -575.339741 22.0334 BFGS: 424 21:02:03 -575.905527 22.3391 BFGS: 425 21:02:03 -576.460535 22.6040 BFGS: 426 21:02:03 -577.003922 22.8712 BFGS: 427 21:02:04 -577.533300 23.0644 BFGS: 428 21:02:04 -578.049163 23.2435 BFGS: 429 21:02:04 -578.550438 23.4067 BFGS: 430 21:02:04 -579.033791 23.4992 BFGS: 431 21:02:04 -579.500088 23.5400 BFGS: 432 21:02:04 -579.948626 23.5378 BFGS: 433 21:02:04 -580.378853 23.4737 BFGS: 434 21:02:04 -580.790978 23.3594 BFGS: 435 21:02:04 -581.187461 23.1903 BFGS: 436 21:02:04 -581.571240 22.9476 BFGS: 437 21:02:04 -581.949784 23.4647 BFGS: 438 21:02:04 -582.322926 24.6804 BFGS: 439 21:02:04 -582.711318 25.9470 BFGS: 440 21:02:04 -583.127543 27.2422 BFGS: 441 21:02:04 -583.591221 28.5446 BFGS: 442 21:02:04 -584.130558 29.8625 BFGS: 443 21:02:04 -584.774845 31.1725 BFGS: 444 21:02:05 -585.558238 32.4604 BFGS: 445 21:02:05 -586.518054 33.7028 BFGS: 446 21:02:05 -587.689553 34.8574 BFGS: 447 21:02:05 -589.135602 35.9034 BFGS: 448 21:02:05 -590.903793 36.7167 BFGS: 449 21:02:05 -593.100709 37.1736 BFGS: 450 21:02:05 -595.839783 36.8825 BFGS: 451 21:02:05 -598.757514 35.2892 BFGS: 452 21:02:05 -600.860579 32.8853 BFGS: 453 21:02:05 -602.638814 30.0212 BFGS: 454 21:02:05 -604.219827 26.8473 BFGS: 455 21:02:05 -605.727564 23.4383 BFGS: 456 21:02:05 -607.020770 19.8486 BFGS: 457 21:02:05 -608.285573 16.1113 BFGS: 458 21:02:05 -609.213001 12.1964 BFGS: 459 21:02:05 -610.094531 8.2408 BFGS: 460 21:02:06 -610.554161 4.1520 BFGS: 461 21:02:06 -610.797817 1.1606 BFGS: 462 21:02:06 -610.814321 0.4225 BFGS: 463 21:02:06 -610.815697 0.1107 BFGS: 464 21:02:06 -610.815931 0.0380 BFGS: 465 21:02:06 -610.815963 0.0022 BFGS: 466 21:02:06 -610.815963 0.0014 BFGS: 467 21:02:06 -610.815963 0.0001 BFGS: 468 21:02:06 -610.815963 0.0000 BFGS: 469 21:02:06 -610.815963 0.0000 BFGS: 470 21:02:06 -610.815963 0.0000 Minimization converged after 470 steps. Maximum force component: 3.4795300524864896e-10 eV/Angstrom Maximum stress component: 4.149304175919695e-11 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', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.27105320e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 1.27105320e-01 5.00000000e-01] [8.72894680e-01 8.72894680e-01 5.00000000e-01] [7.93771987e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 4.60438654e-01 8.33333333e-01] [5.39561346e-01 2.06228013e-01 8.33333333e-01] [4.60438654e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 7.93771987e-01 1.66666667e-01] [2.06228013e-01 5.39561346e-01 1.66666667e-01] [5.96767318e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 5.96767318e-01 1.12068744e-16] [4.03232682e-01 4.03232682e-01 5.60343722e-17] [2.63433984e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 9.30100651e-01 3.33333333e-01] [6.98993489e-02 7.36566016e-01 3.33333333e-01] [9.30100651e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.63433984e-01 6.66666667e-01] [7.36566016e-01 6.98993489e-02 6.66666667e-01] [1.85265827e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 1.85265827e-01 5.60343722e-17] [8.14734173e-01 8.14734173e-01 1.12068744e-16] [8.51932493e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.18599160e-01 3.33333333e-01] [4.81400840e-01 1.48067507e-01 3.33333333e-01] [5.18599160e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.51932493e-01 6.66666667e-01] [1.48067507e-01 4.81400840e-01 6.66666667e-01]] cellpar = Cell([[6.070311456985095, 6.186986825721471e-17, 3.4664508900733463e-16], [-3.0351557284925477, 5.257043930632806, 1.8368700266428556e-16], [4.3625532388422716e-16, -7.625906607525713e-16, 3.3487622127216334]]) forces = [[ 9.05781801e-11 9.01073781e-28 5.22882271e-27] [-4.52890901e-11 7.84430050e-11 2.73149371e-27] [-4.52890901e-11 -7.84430050e-11 -7.85699630e-27] [ 9.05781801e-11 9.08446361e-28 5.17246628e-27] [-4.52890901e-11 7.84430050e-11 2.81602835e-27] [-4.52890901e-11 -7.84430050e-11 -7.87578177e-27] [ 9.05781801e-11 8.93701200e-28 5.22177815e-27] [-4.52890901e-11 7.84430050e-11 2.73619008e-27] [-4.52890901e-11 -7.84430050e-11 -7.85112584e-27] [ 2.19772722e-11 2.23996898e-28 1.24855445e-27] [-1.09886361e-11 1.90328760e-11 6.74422744e-28] [-1.09886361e-11 -1.90328760e-11 -1.92004197e-27] [ 2.19772722e-11 2.35055769e-28 1.27379744e-27] [-1.09886361e-11 1.90328760e-11 6.83815482e-28] [-1.09886361e-11 -1.90328760e-11 -1.86838191e-27] [ 2.19772722e-11 2.23996898e-28 1.24327104e-27] [-1.09886361e-11 1.90328760e-11 6.83815482e-28] [-1.09886361e-11 -1.90328760e-11 -1.92004197e-27] [ 3.47953005e-10 3.48742826e-27 1.98698537e-26] [-1.73976503e-10 3.01336142e-10 1.05290223e-26] [-1.73976503e-10 -3.01336142e-10 -3.04176614e-26] [ 3.47953005e-10 3.54640890e-27 1.98886392e-26] [-1.73976503e-10 3.01336142e-10 1.05419373e-26] [-1.73976503e-10 -3.01336142e-10 -3.02955559e-26] [ 3.47953005e-10 3.42844762e-27 1.98440237e-26] [-1.73976503e-10 3.01336142e-10 1.05290223e-26] [-1.73976503e-10 -3.01336142e-10 -3.03988760e-26]] stress = [-4.14930418e-11 -4.14930418e-11 1.95579981e-12 -9.44839423e-27 5.33995647e-27 -6.11043140e-28] energy per atom = -22.622813459134704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.