element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_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: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] 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 = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 14:57:09 -76.138110 32.541663 BFGS: 1 14:57:09 -81.407039 16.801179 BFGS: 2 14:57:09 -85.578263 13.231230 BFGS: 3 14:57:09 -89.024698 13.614283 BFGS: 4 14:57:09 -91.198159 8.030516 BFGS: 5 14:57:09 -92.869773 5.350282 BFGS: 6 14:57:09 -94.364426 4.990246 BFGS: 7 14:57:09 -95.598545 5.964305 BFGS: 8 14:57:09 -96.652888 6.672181 BFGS: 9 14:57:10 -97.565465 7.079893 BFGS: 10 14:57:10 -98.423193 7.462102 BFGS: 11 14:57:10 -99.255882 7.747488 BFGS: 12 14:57:10 -100.090825 8.030896 BFGS: 13 14:57:10 -100.932810 8.297294 BFGS: 14 14:57:10 -101.774136 8.548214 BFGS: 15 14:57:10 -102.613564 8.780540 BFGS: 16 14:57:10 -103.449267 9.240747 BFGS: 17 14:57:10 -104.284085 9.699724 BFGS: 18 14:57:10 -105.123931 10.135630 BFGS: 19 14:57:10 -105.973120 10.552492 BFGS: 20 14:57:10 -106.835480 11.131530 BFGS: 21 14:57:10 -107.710445 12.971669 BFGS: 22 14:57:11 -108.590498 15.054817 BFGS: 23 14:57:11 -109.471562 17.400330 BFGS: 24 14:57:11 -110.348259 20.016207 BFGS: 25 14:57:11 -111.217149 22.884503 BFGS: 26 14:57:11 -112.075943 25.971964 BFGS: 27 14:57:11 -112.927628 29.205784 BFGS: 28 14:57:11 -113.778791 32.543314 BFGS: 29 14:57:11 -114.634798 36.019486 BFGS: 30 14:57:11 -115.479950 39.953552 BFGS: 31 14:57:11 -116.660076 42.126976 BFGS: 32 14:57:11 -118.355416 42.336847 BFGS: 33 14:57:11 -121.022318 38.663879 BFGS: 34 14:57:12 -124.295129 32.647395 BFGS: 35 14:57:12 -126.732170 25.724795 BFGS: 36 14:57:12 -130.137430 20.746040 BFGS: 37 14:57:12 -133.524509 16.215167 BFGS: 38 14:57:12 -136.826502 16.105964 BFGS: 39 14:57:12 -139.914189 16.582632 BFGS: 40 14:57:12 -142.696664 17.085756 BFGS: 41 14:57:12 -145.242687 17.465668 BFGS: 42 14:57:12 -147.683990 17.751005 BFGS: 43 14:57:13 -150.091278 19.232275 BFGS: 44 14:57:13 -152.473214 23.171608 BFGS: 45 14:57:13 -154.799055 27.085817 BFGS: 46 14:57:13 -157.017194 30.553606 BFGS: 47 14:57:13 -159.043859 33.015183 BFGS: 48 14:57:13 -160.819954 34.299520 BFGS: 49 14:57:13 -162.497108 34.855052 BFGS: 50 14:57:13 -164.144954 35.067839 BFGS: 51 14:57:13 -165.791224 35.138989 BFGS: 52 14:57:14 -167.438386 35.148783 BFGS: 53 14:57:14 -169.086317 35.094691 BFGS: 54 14:57:14 -170.734726 35.032153 BFGS: 55 14:57:14 -172.384325 35.922345 BFGS: 56 14:57:14 -174.036751 36.810968 BFGS: 57 14:57:14 -175.695096 37.673748 BFGS: 58 14:57:14 -177.358459 38.512881 BFGS: 59 14:57:14 -179.033056 39.211198 BFGS: 60 14:57:14 -180.707468 39.863468 BFGS: 61 14:57:14 -182.407899 39.980390 BFGS: 62 14:57:14 -184.088250 40.300686 BFGS: 63 14:57:14 -185.814216 39.827153 BFGS: 64 14:57:14 -187.539813 39.336274 BFGS: 65 14:57:14 -189.289816 38.537967 BFGS: 66 14:57:14 -191.052467 37.582118 BFGS: 67 14:57:15 -192.819315 36.507491 BFGS: 68 14:57:15 -194.585028 36.354610 BFGS: 69 14:57:15 -196.348957 37.578320 BFGS: 70 14:57:15 -198.103831 38.889320 BFGS: 71 14:57:15 -199.848358 39.853704 BFGS: 72 14:57:15 -201.576276 41.166892 BFGS: 73 14:57:15 -203.297367 41.957782 BFGS: 74 14:57:15 -204.999730 43.256672 BFGS: 75 14:57:15 -206.689451 44.107747 BFGS: 76 14:57:15 -208.360757 45.219966 BFGS: 77 14:57:15 -210.010406 46.092859 BFGS: 78 14:57:15 -211.644468 46.965340 BFGS: 79 14:57:15 -213.250193 47.599021 BFGS: 80 14:57:15 -214.846111 48.048662 BFGS: 81 14:57:16 -216.410373 48.104895 BFGS: 82 14:57:16 -217.973367 47.847734 BFGS: 83 14:57:16 -219.503749 47.084622 BFGS: 84 14:57:16 -221.051208 46.018098 BFGS: 85 14:57:16 -222.579389 44.530310 BFGS: 86 14:57:16 -224.156288 42.920023 BFGS: 87 14:57:16 -225.702640 41.172486 BFGS: 88 14:57:16 -227.217587 39.487249 BFGS: 89 14:57:16 -228.733627 37.755180 BFGS: 90 14:57:16 -230.247963 36.020885 BFGS: 91 14:57:16 -231.753893 34.289912 BFGS: 92 14:57:16 -233.218829 32.575735 BFGS: 93 14:57:16 -234.663059 31.342449 BFGS: 94 14:57:17 -236.162482 32.329845 BFGS: 95 14:57:17 -237.667410 33.072252 BFGS: 96 14:57:17 -239.186193 33.796044 BFGS: 97 14:57:17 -240.655829 34.381050 BFGS: 98 14:57:17 -242.075118 34.949490 BFGS: 99 14:57:17 -243.416812 35.473426 BFGS: 100 14:57:17 -244.686042 35.941675 BFGS: 101 14:57:17 -245.922412 36.525208 BFGS: 102 14:57:17 -247.113913 36.951112 BFGS: 103 14:57:17 -248.331124 37.604655 BFGS: 104 14:57:17 -249.534769 38.092890 BFGS: 105 14:57:18 -250.776140 38.626100 BFGS: 106 14:57:18 -252.031722 39.137590 BFGS: 107 14:57:18 -253.318947 39.483667 BFGS: 108 14:57:18 -254.642597 39.856689 BFGS: 109 14:57:18 -256.029086 39.839334 BFGS: 110 14:57:18 -257.565949 39.852499 BFGS: 111 14:57:18 -259.430769 38.359607 BFGS: 112 14:57:18 -261.508597 36.536464 BFGS: 113 14:57:18 -263.774806 32.512706 BFGS: 114 14:57:18 -266.125278 32.084230 BFGS: 115 14:57:18 -268.603604 33.440232 BFGS: 116 14:57:18 -270.891135 31.865157 BFGS: 117 14:57:19 -272.471227 32.459980 BFGS: 118 14:57:19 -273.774988 33.583564 BFGS: 119 14:57:19 -274.921565 32.863390 BFGS: 120 14:57:19 -275.987323 32.768262 BFGS: 121 14:57:19 -277.015330 31.199505 BFGS: 122 14:57:19 -277.990720 31.935005 BFGS: 123 14:57:19 -278.935872 30.873661 BFGS: 124 14:57:19 -279.874555 30.685754 BFGS: 125 14:57:19 -280.815867 30.250704 BFGS: 126 14:57:19 -281.774253 29.970665 BFGS: 127 14:57:19 -282.757701 29.659292 BFGS: 128 14:57:20 -283.774622 29.374820 BFGS: 129 14:57:20 -284.833292 29.049420 BFGS: 130 14:57:20 -285.941072 28.660992 BFGS: 131 14:57:20 -287.090699 28.195949 BFGS: 132 14:57:20 -288.269303 27.638195 BFGS: 133 14:57:20 -289.477796 27.254084 BFGS: 134 14:57:20 -290.722277 26.848337 BFGS: 135 14:57:20 -292.012046 26.229577 BFGS: 136 14:57:20 -293.355568 25.392955 BFGS: 137 14:57:20 -294.770623 24.324065 BFGS: 138 14:57:20 -296.268340 23.024156 BFGS: 139 14:57:21 -297.856311 22.224131 BFGS: 140 14:57:21 -299.533546 22.039921 BFGS: 141 14:57:21 -301.279766 22.623714 BFGS: 142 14:57:21 -303.053076 23.291456 BFGS: 143 14:57:21 -304.801407 24.042820 BFGS: 144 14:57:21 -306.489206 24.792033 BFGS: 145 14:57:21 -308.080968 25.377153 BFGS: 146 14:57:21 -309.551730 25.626331 BFGS: 147 14:57:21 -310.871256 25.255045 BFGS: 148 14:57:21 -312.027672 23.896818 BFGS: 149 14:57:21 -313.060076 20.888367 BFGS: 150 14:57:22 -313.985259 16.867816 BFGS: 151 14:57:22 -314.928412 18.517651 BFGS: 152 14:57:22 -315.742811 19.090270 BFGS: 153 14:57:22 -316.836679 19.627317 BFGS: 154 14:57:22 -318.235656 19.272877 BFGS: 155 14:57:22 -319.633236 18.555957 BFGS: 156 14:57:22 -320.806081 17.697514 BFGS: 157 14:57:22 -321.782270 17.602709 BFGS: 158 14:57:22 -322.729701 18.910575 BFGS: 159 14:57:22 -323.603629 20.192760 BFGS: 160 14:57:23 -324.465266 21.565121 BFGS: 161 14:57:23 -325.284347 22.599653 BFGS: 162 14:57:23 -326.111719 24.270536 BFGS: 163 14:57:23 -326.831418 25.078992 BFGS: 164 14:57:23 -327.566803 28.459995 BFGS: 165 14:57:23 -328.148954 28.732969 BFGS: 166 14:57:23 -328.780173 31.195120 BFGS: 167 14:57:23 -329.384144 31.776455 BFGS: 168 14:57:23 -329.909055 31.293804 BFGS: 169 14:57:24 -330.755478 31.628003 BFGS: 170 14:57:24 -331.612451 25.953841 BFGS: 171 14:57:24 -332.786326 21.338126 BFGS: 172 14:57:24 -333.946231 19.730871 BFGS: 173 14:57:24 -335.047002 19.916109 BFGS: 174 14:57:24 -336.247371 17.752680 BFGS: 175 14:57:25 -337.425421 14.196666 BFGS: 176 14:57:25 -338.418043 14.576868 BFGS: 177 14:57:25 -339.355273 14.511602 BFGS: 178 14:57:25 -340.192923 14.358755 BFGS: 179 14:57:26 -340.920665 14.310153 BFGS: 180 14:57:26 -341.676722 13.929871 BFGS: 181 14:57:26 -342.279629 13.584910 BFGS: 182 14:57:26 -342.814569 13.227976 BFGS: 183 14:57:26 -343.321684 13.040912 BFGS: 184 14:57:26 -343.801272 13.375916 BFGS: 185 14:57:27 -344.264733 13.662121 BFGS: 186 14:57:27 -344.707556 13.922859 BFGS: 187 14:57:27 -345.137792 14.090487 BFGS: 188 14:57:27 -345.552016 14.207464 BFGS: 189 14:57:27 -345.955436 14.234308 BFGS: 190 14:57:28 -346.346312 14.218117 BFGS: 191 14:57:28 -346.728312 14.125174 BFGS: 192 14:57:28 -347.099570 13.995117 BFGS: 193 14:57:28 -347.463248 13.810379 BFGS: 194 14:57:28 -347.818520 13.598510 BFGS: 195 14:57:28 -348.165882 13.325856 BFGS: 196 14:57:28 -348.503913 13.017721 BFGS: 197 14:57:28 -348.831469 12.630234 BFGS: 198 14:57:29 -349.146797 12.178257 BFGS: 199 14:57:29 -349.446987 11.591953 BFGS: 200 14:57:29 -349.726339 10.839624 BFGS: 201 14:57:29 -349.978838 10.287834 BFGS: 202 14:57:29 -350.197313 10.177731 BFGS: 203 14:57:29 -350.376203 10.055775 BFGS: 204 14:57:29 -350.517235 9.762580 BFGS: 205 14:57:29 -350.639506 9.513154 BFGS: 206 14:57:29 -350.848533 9.188675 BFGS: 207 14:57:30 -350.997075 9.624386 BFGS: 208 14:57:30 -351.063797 10.110485 BFGS: 209 14:57:30 -351.090991 10.203995 BFGS: 210 14:57:30 -351.121687 10.197093 BFGS: 211 14:57:30 -351.174364 10.554997 BFGS: 212 14:57:30 -351.231991 11.314061 BFGS: 213 14:57:31 -351.312432 11.696859 BFGS: 214 14:57:31 -351.409949 12.331833 BFGS: 215 14:57:31 -351.557913 12.937399 BFGS: 216 14:57:31 -351.768851 13.796851 BFGS: 217 14:57:31 -352.008411 14.262962 BFGS: 218 14:57:31 -352.213431 13.892421 BFGS: 219 14:57:32 -352.401683 13.975741 BFGS: 220 14:57:32 -352.605973 13.572656 BFGS: 221 14:57:32 -352.872562 12.388780 BFGS: 222 14:57:32 -353.141118 11.127209 BFGS: 223 14:57:32 -353.447448 9.987134 BFGS: 224 14:57:32 -353.755241 9.584636 BFGS: 225 14:57:32 -354.071605 9.295228 BFGS: 226 14:57:32 -354.366231 9.140706 BFGS: 227 14:57:33 -354.646995 8.294045 BFGS: 228 14:57:33 -354.896583 8.256068 BFGS: 229 14:57:33 -355.132586 8.583724 BFGS: 230 14:57:33 -355.349358 8.637683 BFGS: 231 14:57:33 -355.562527 8.766452 BFGS: 232 14:57:33 -355.767386 8.763756 BFGS: 233 14:57:33 -355.979927 9.052666 BFGS: 234 14:57:33 -356.191482 9.313725 BFGS: 235 14:57:33 -356.418505 9.534434 BFGS: 236 14:57:34 -356.652456 9.735563 BFGS: 237 14:57:34 -356.897251 9.916033 BFGS: 238 14:57:34 -357.179980 10.100899 BFGS: 239 14:57:34 -357.511534 10.254132 BFGS: 240 14:57:34 -357.909326 10.338919 BFGS: 241 14:57:34 -358.358597 10.382943 BFGS: 242 14:57:34 -358.848822 10.330172 BFGS: 243 14:57:34 -359.384521 10.277452 BFGS: 244 14:57:35 -359.952254 10.222859 BFGS: 245 14:57:35 -360.556415 10.411952 BFGS: 246 14:57:35 -361.165564 10.771242 BFGS: 247 14:57:35 -361.769661 10.622498 BFGS: 248 14:57:35 -362.390164 10.836119 BFGS: 249 14:57:35 -363.037420 10.693057 BFGS: 250 14:57:35 -363.696595 10.875469 BFGS: 251 14:57:35 -364.332208 10.903353 BFGS: 252 14:57:36 -364.942685 10.767355 BFGS: 253 14:57:36 -365.531263 10.465135 BFGS: 254 14:57:36 -366.091102 9.937495 BFGS: 255 14:57:36 -366.636698 9.283094 BFGS: 256 14:57:36 -367.143039 8.350032 BFGS: 257 14:57:37 -367.642291 8.133839 BFGS: 258 14:57:37 -368.078967 8.485461 BFGS: 259 14:57:37 -368.520984 8.945538 BFGS: 260 14:57:37 -368.892625 9.159250 BFGS: 261 14:57:38 -369.277554 9.474538 BFGS: 262 14:57:38 -369.626563 9.681495 BFGS: 263 14:57:38 -369.983342 10.006624 BFGS: 264 14:57:39 -370.330722 10.377618 BFGS: 265 14:57:39 -370.679893 10.913499 BFGS: 266 14:57:39 -371.042397 11.409778 BFGS: 267 14:57:39 -371.429327 11.868723 BFGS: 268 14:57:40 -371.830616 12.303568 BFGS: 269 14:57:40 -372.248651 12.704703 BFGS: 270 14:57:40 -372.676449 13.103681 BFGS: 271 14:57:41 -373.115443 13.474283 BFGS: 272 14:57:41 -373.557995 13.833584 BFGS: 273 14:57:41 -374.003068 14.278140 BFGS: 274 14:57:42 -374.442129 14.994719 BFGS: 275 14:57:42 -374.873148 15.755461 BFGS: 276 14:57:42 -375.285962 16.397335 BFGS: 277 14:57:42 -375.681495 17.185068 BFGS: 278 14:57:43 -376.090742 18.251510 BFGS: 279 14:57:43 -376.662366 23.331435 BFGS: 280 14:57:43 -377.023475 22.644824 BFGS: 281 14:57:44 -377.333134 22.340593 BFGS: 282 14:57:44 -377.624173 22.087587 BFGS: 283 14:57:44 -377.890181 21.629049 BFGS: 284 14:57:44 -378.143061 21.973111 BFGS: 285 14:57:45 -378.377370 22.564205 BFGS: 286 14:57:45 -378.601957 23.007832 BFGS: 287 14:57:45 -378.810055 23.525357 BFGS: 288 14:57:46 -379.010820 23.882684 BFGS: 289 14:57:46 -379.201428 24.335617 BFGS: 290 14:57:46 -379.394798 24.710215 BFGS: 291 14:57:47 -379.602019 24.709794 BFGS: 292 14:57:47 -379.841210 24.947852 BFGS: 293 14:57:47 -380.124481 24.142777 BFGS: 294 14:57:47 -380.460685 24.190808 BFGS: 295 14:57:47 -380.860557 22.557441 BFGS: 296 14:57:48 -381.183477 23.047734 BFGS: 297 14:57:48 -381.450932 22.536892 BFGS: 298 14:57:48 -381.744590 22.153713 BFGS: 299 14:57:48 -382.011896 21.471121 BFGS: 300 14:57:48 -382.174978 20.292257 BFGS: 301 14:57:49 -382.257272 19.605567 BFGS: 302 14:57:49 -382.331888 19.464091 BFGS: 303 14:57:49 -382.373128 19.579109 BFGS: 304 14:57:49 -382.407637 20.005082 BFGS: 305 14:57:49 -382.438343 20.859106 BFGS: 306 14:57:50 -382.480772 21.365493 BFGS: 307 14:57:50 -382.538758 21.637877 BFGS: 308 14:57:50 -382.593860 21.296483 BFGS: 309 14:57:50 -382.648257 20.536853 BFGS: 310 14:57:50 -382.692566 20.628835 BFGS: 311 14:57:51 -382.713840 20.777190 BFGS: 312 14:57:51 -382.740194 21.014576 BFGS: 313 14:57:51 -382.762259 21.238218 BFGS: 314 14:57:51 -382.801206 21.561998 BFGS: 315 14:57:51 -382.850793 21.902544 BFGS: 316 14:57:51 -382.929154 22.330333 BFGS: 317 14:57:52 -383.038151 23.561699 BFGS: 318 14:57:52 -383.212091 24.784928 BFGS: 319 14:57:52 -383.506701 25.254858 BFGS: 320 14:57:52 -383.885222 25.239622 BFGS: 321 14:57:53 -384.319430 25.553484 BFGS: 322 14:57:53 -384.795023 25.405230 BFGS: 323 14:57:53 -385.258645 24.985366 BFGS: 324 14:57:53 -385.711475 24.347858 BFGS: 325 14:57:53 -386.068018 24.113710 BFGS: 326 14:57:53 -386.371060 24.035993 BFGS: 327 14:57:54 -386.552910 25.197053 BFGS: 328 14:57:54 -386.602841 23.990393 BFGS: 329 14:57:54 -386.705337 25.064431 BFGS: 330 14:57:54 -386.731847 24.766100 BFGS: 331 14:57:54 -386.748009 24.430446 BFGS: 332 14:57:55 -386.753147 24.254993 BFGS: 333 14:57:55 -386.757022 24.216349 BFGS: 334 14:57:55 -386.758698 24.246095 BFGS: 335 14:57:55 -386.759624 24.305831 BFGS: 336 14:57:56 -386.759964 24.333290 BFGS: 337 14:57:56 -386.763347 24.385598 BFGS: 338 14:57:56 -386.802190 24.401041 BFGS: 339 14:57:56 -387.522035 23.566977 BFGS: 340 14:57:56 -388.549290 21.266016 BFGS: 341 14:57:57 -389.868358 17.536454 BFGS: 342 14:57:57 -390.809857 14.616539 BFGS: 343 14:57:57 -391.556126 12.175790 BFGS: 344 14:57:57 -392.191749 10.716963 BFGS: 345 14:57:58 -392.726617 8.883674 BFGS: 346 14:57:58 -393.146425 6.608498 BFGS: 347 14:57:58 -393.418070 3.633963 BFGS: 348 14:57:58 -393.494263 0.474226 BFGS: 349 14:57:59 -393.495258 0.754046 BFGS: 350 14:57:59 -393.496935 0.122241 BFGS: 351 14:57:59 -393.497060 0.041662 BFGS: 352 14:57:59 -393.497106 0.043751 BFGS: 353 14:57:59 -393.471160 1.936816 BFGS: 354 14:58:00 -393.497145 0.036329 BFGS: 355 14:58:00 -393.497149 0.057541 BFGS: 356 14:58:00 -393.497150 0.052899 BFGS: 357 14:58:00 -393.497150 0.051347 BFGS: 358 14:58:00 -393.497150 0.050740 BFGS: 359 14:58:01 -393.497150 0.051251 BFGS: 360 14:58:01 -393.497150 0.051265 BFGS: 361 14:58:01 -393.497150 0.051280 BFGS: 362 14:58:01 -393.497150 0.051276 BFGS: 363 14:58:02 -393.497150 0.051282 BFGS: 364 14:58:02 -393.497150 0.051283 BFGS: 365 14:58:02 -393.497150 0.051293 BFGS: 366 14:58:02 -393.497150 0.051295 BFGS: 367 14:58:03 -393.497150 0.051306 BFGS: 368 14:58:03 -393.497150 0.051314 BFGS: 369 14:58:03 -393.497150 0.051328 BFGS: 370 14:58:03 -393.497150 0.051339 BFGS: 371 14:58:04 -393.497150 0.051350 BFGS: 372 14:58:04 -393.497150 0.051339 BFGS: 373 14:58:04 -393.497150 0.051281 BFGS: 374 14:58:04 -393.497150 0.051078 BFGS: 375 14:58:05 -393.497151 0.050526 BFGS: 376 14:58:05 -393.497152 0.049088 BFGS: 377 14:58:05 -393.497156 0.045575 BFGS: 378 14:58:05 -393.497164 0.038572 BFGS: 379 14:58:06 -393.497178 0.032749 BFGS: 380 14:58:06 -393.497193 0.020170 BFGS: 381 14:58:06 -393.497202 0.009146 BFGS: 382 14:58:06 -393.497203 0.002069 BFGS: 383 14:58:07 -393.497203 0.000390 BFGS: 384 14:58:07 -393.497203 0.000150 BFGS: 385 14:58:07 -393.497203 0.000051 BFGS: 386 14:58:07 -393.497203 0.000009 BFGS: 387 14:58:08 -393.497203 0.000002 BFGS: 388 14:58:08 -393.497203 0.000000 BFGS: 389 14:58:08 -393.497203 0.000000 BFGS: 390 14:58:08 -393.497203 0.000000 BFGS: 391 14:58:09 -393.497203 0.000000 BFGS: 392 14:58:09 -393.497203 0.000000 Minimization converged after 392 steps. Maximum force component: 8.57091414117536e-09 eV/Angstrom Maximum stress component: 6.507872270706763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.73826569e-01 1.30799443e-12 7.46323682e-02] [9.73826569e-01 1.00000000e+00 5.74632368e-01] [9.73826569e-01 5.00000000e-01 6.55543208e-01] [9.73826569e-01 5.00000000e-01 1.55543208e-01] [4.73826569e-01 5.00000000e-01 5.74632368e-01] [4.73826569e-01 5.00000000e-01 7.46323682e-02] [4.73826569e-01 1.70292986e-12 4.93721528e-01] [4.73826569e-01 1.00000000e+00 9.93721528e-01] [9.73826569e-01 5.00000000e-01 9.10682497e-01] [9.73826569e-01 5.00000000e-01 4.10682497e-01] [4.73826569e-01 1.00322659e-12 2.38582239e-01] [4.73826569e-01 1.00000000e+00 7.38582239e-01]] cellpar = Cell([[8.116484493902687, -6.126196685125373e-17, -0.9692731189536397], [5.740647414107865e-18, 2.239325070815059, 5.3138486302841916e-17], [-7.251969605799903, 1.0518550005491185e-16, 3.0349911009056108]]) forces = [[-8.58863186e-10 -2.83782186e-09 -2.89825220e-09] [-8.58863186e-10 2.83782186e-09 -2.89825220e-09] [ 7.43169396e-09 -3.18959452e-09 7.57706713e-09] [ 7.43169396e-09 3.18959452e-09 7.57706713e-09] [-4.79769818e-09 3.15655222e-09 -8.57091414e-09] [-4.79769818e-09 -3.15655222e-09 -8.57091414e-09] [ 1.01590520e-09 -3.67186783e-09 7.97924300e-10] [ 1.01590520e-09 3.67186783e-09 7.97924300e-10] [ 1.85567667e-09 4.22148474e-10 -7.28864668e-10] [ 1.85567667e-09 -4.22148474e-10 -7.28864668e-10] [-4.64671247e-09 3.78057225e-10 3.82304186e-09] [-4.64671247e-09 -3.78057225e-10 3.82304186e-09]] stress = [ 1.06524113e-10 2.23480650e-10 -6.50787227e-10 -5.04821452e-26 2.32347716e-10 -1.16690049e-28] energy per atom = -32.79143361935723 =============================================== 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_7_4a_2a, while relaxed is A2B_tP6_129_bc_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.