element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] 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 = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 11:25:23 -158.449135 39.4604 BFGS: 1 11:25:23 -178.789185 20.3572 BFGS: 2 11:25:23 -191.107028 16.4217 BFGS: 3 11:25:23 -200.243646 14.9428 BFGS: 4 11:25:23 -208.206074 14.4303 BFGS: 5 11:25:24 -214.463698 12.9058 BFGS: 6 11:25:24 -221.131487 12.4441 BFGS: 7 11:25:24 -226.849162 12.0319 BFGS: 8 11:25:24 -232.357493 12.0781 BFGS: 9 11:25:24 -238.106493 12.3743 BFGS: 10 11:25:24 -243.980822 12.9648 BFGS: 11 11:25:24 -249.966232 13.2940 BFGS: 12 11:25:24 -255.679470 10.7056 BFGS: 13 11:25:24 -259.540383 7.9500 BFGS: 14 11:25:24 -262.022197 4.2942 BFGS: 15 11:25:24 -263.283548 3.6177 BFGS: 16 11:25:25 -264.377410 4.3901 BFGS: 17 11:25:25 -265.449945 5.3694 BFGS: 18 11:25:25 -266.547347 7.9194 BFGS: 19 11:25:25 -267.753422 10.6349 BFGS: 20 11:25:25 -269.134746 13.4542 BFGS: 21 11:25:25 -270.469949 16.3698 BFGS: 22 11:25:25 -270.564910 18.9367 BFGS: 23 11:25:25 -271.345824 16.3924 BFGS: 24 11:25:25 -271.716386 15.8546 BFGS: 25 11:25:25 -272.324844 14.1678 BFGS: 26 11:25:26 -272.671504 13.2014 BFGS: 27 11:25:26 -272.884715 12.6517 BFGS: 28 11:25:26 -273.060218 12.3204 BFGS: 29 11:25:26 -273.239674 12.0598 BFGS: 30 11:25:26 -273.431373 11.8207 BFGS: 31 11:25:26 -273.633960 11.5917 BFGS: 32 11:25:26 -273.844496 11.3693 BFGS: 33 11:25:27 -274.060281 11.1531 BFGS: 34 11:25:27 -274.279088 10.9414 BFGS: 35 11:25:27 -274.497206 10.7349 BFGS: 36 11:25:27 -274.712540 10.5354 BFGS: 37 11:25:27 -274.922726 10.3439 BFGS: 38 11:25:27 -275.126002 10.1622 BFGS: 39 11:25:27 -275.320525 9.9910 BFGS: 40 11:25:27 -275.505672 9.8314 BFGS: 41 11:25:28 -275.681181 9.6840 BFGS: 42 11:25:28 -275.847336 9.5493 BFGS: 43 11:25:28 -276.004868 9.4269 BFGS: 44 11:25:28 -276.154839 9.3163 BFGS: 45 11:25:28 -276.298493 9.2165 BFGS: 46 11:25:28 -276.437137 9.1264 BFGS: 47 11:25:28 -276.572030 9.0447 BFGS: 48 11:25:28 -276.704303 8.9700 BFGS: 49 11:25:28 -276.834915 8.9011 BFGS: 50 11:25:29 -276.964640 8.8369 BFGS: 51 11:25:29 -277.094069 8.7763 BFGS: 52 11:25:29 -277.223913 8.7184 BFGS: 53 11:25:29 -277.353354 8.6624 BFGS: 54 11:25:29 -277.483486 8.6072 BFGS: 55 11:25:29 -277.614439 8.5529 BFGS: 56 11:25:29 -277.746268 8.4993 BFGS: 57 11:25:29 -277.878987 8.4460 BFGS: 58 11:25:29 -278.012584 8.3926 BFGS: 59 11:25:29 -278.147047 8.3384 BFGS: 60 11:25:29 -278.282072 8.2838 BFGS: 61 11:25:29 -278.417899 8.2289 BFGS: 62 11:25:29 -278.554525 8.1734 BFGS: 63 11:25:29 -278.691739 8.1171 BFGS: 64 11:25:30 -278.829584 8.0597 BFGS: 65 11:25:30 -278.968012 8.0014 BFGS: 66 11:25:30 -279.106971 7.9422 BFGS: 67 11:25:30 -279.246413 7.8820 BFGS: 68 11:25:30 -279.386291 7.8208 BFGS: 69 11:25:30 -279.526563 7.7585 BFGS: 70 11:25:30 -279.667188 7.6953 BFGS: 71 11:25:31 -279.808126 7.6309 BFGS: 72 11:25:31 -279.949343 7.5656 BFGS: 73 11:25:31 -280.090803 7.4992 BFGS: 74 11:25:31 -280.232473 7.4318 BFGS: 75 11:25:31 -280.374324 7.3634 BFGS: 76 11:25:31 -280.516375 7.2921 BFGS: 77 11:25:31 -280.658280 7.2221 BFGS: 78 11:25:31 -280.800313 7.1505 BFGS: 79 11:25:32 -280.942454 7.0780 BFGS: 80 11:25:32 -281.084720 7.0036 BFGS: 81 11:25:32 -281.226569 6.9284 BFGS: 82 11:25:32 -281.368522 6.8529 BFGS: 83 11:25:32 -281.510535 6.7767 BFGS: 84 11:25:32 -281.652575 6.6998 BFGS: 85 11:25:32 -281.794612 6.6222 BFGS: 86 11:25:32 -281.936618 6.5438 BFGS: 87 11:25:32 -282.078566 6.4648 BFGS: 88 11:25:32 -282.220578 6.3850 BFGS: 89 11:25:32 -282.361611 6.3047 BFGS: 90 11:25:33 -282.502587 6.2231 BFGS: 91 11:25:33 -282.643485 6.1410 BFGS: 92 11:25:33 -282.784280 6.0583 BFGS: 93 11:25:33 -282.925123 5.9780 BFGS: 94 11:25:33 -283.065175 5.8940 BFGS: 95 11:25:33 -283.205158 5.8094 BFGS: 96 11:25:33 -283.345044 5.7245 BFGS: 97 11:25:33 -283.484806 5.6392 BFGS: 98 11:25:33 -283.624422 5.5535 BFGS: 99 11:25:33 -283.763869 5.4674 BFGS: 100 11:25:33 -283.903129 5.3805 BFGS: 101 11:25:34 -284.042249 5.2938 BFGS: 102 11:25:34 -284.181141 5.2066 BFGS: 103 11:25:34 -284.319796 5.1191 BFGS: 104 11:25:34 -284.458215 5.0324 BFGS: 105 11:25:34 -284.595561 4.9438 BFGS: 106 11:25:34 -284.732726 4.9198 BFGS: 107 11:25:34 -284.869691 4.9217 BFGS: 108 11:25:34 -285.006640 4.9240 BFGS: 109 11:25:34 -285.139303 4.9288 BFGS: 110 11:25:34 -285.272897 4.9342 BFGS: 111 11:25:34 -285.405083 4.9386 BFGS: 112 11:25:35 -285.537377 4.9427 BFGS: 113 11:25:35 -285.669727 4.9488 BFGS: 114 11:25:35 -285.801357 4.9528 BFGS: 115 11:25:35 -285.932703 4.9570 BFGS: 116 11:25:35 -286.063903 4.9699 BFGS: 117 11:25:35 -286.193613 4.9752 BFGS: 118 11:25:35 -286.323799 4.9794 BFGS: 119 11:25:35 -286.453838 4.9841 BFGS: 120 11:25:35 -286.583115 4.9892 BFGS: 121 11:25:35 -286.712284 4.9943 BFGS: 122 11:25:35 -286.841200 4.9995 BFGS: 123 11:25:36 -286.969813 5.0048 BFGS: 124 11:25:36 -287.098079 5.0104 BFGS: 125 11:25:36 -287.225967 5.0161 BFGS: 126 11:25:36 -287.353457 5.0219 BFGS: 127 11:25:36 -287.480533 5.0281 BFGS: 128 11:25:36 -287.607184 5.0344 BFGS: 129 11:25:36 -287.733403 5.0410 BFGS: 130 11:25:36 -287.859186 5.0478 BFGS: 131 11:25:36 -287.984531 5.0549 BFGS: 132 11:25:36 -288.109497 5.0648 BFGS: 133 11:25:36 -288.233619 5.0735 BFGS: 134 11:25:36 -288.357354 5.0816 BFGS: 135 11:25:36 -288.481211 5.0922 BFGS: 136 11:25:36 -288.604302 5.1011 BFGS: 137 11:25:36 -288.727156 5.1124 BFGS: 138 11:25:36 -288.850430 5.1215 BFGS: 139 11:25:37 -288.973147 5.1310 BFGS: 140 11:25:37 -289.095424 5.1409 BFGS: 141 11:25:37 -289.217502 5.1513 BFGS: 142 11:25:37 -289.341069 5.1615 BFGS: 143 11:25:37 -289.467204 5.1703 BFGS: 144 11:25:37 -289.592958 5.1798 BFGS: 145 11:25:37 -289.719909 5.1888 BFGS: 146 11:25:37 -289.846528 5.1985 BFGS: 147 11:25:37 -289.973089 5.2083 BFGS: 148 11:25:37 -290.099682 5.2184 BFGS: 149 11:25:37 -290.226445 5.2288 BFGS: 150 11:25:37 -290.353476 5.2393 BFGS: 151 11:25:37 -290.480878 5.2500 BFGS: 152 11:25:37 -290.608744 5.2608 BFGS: 153 11:25:37 -290.737658 5.2723 BFGS: 154 11:25:38 -290.869051 5.2823 BFGS: 155 11:25:38 -291.000772 5.2929 BFGS: 156 11:25:38 -291.133176 5.3035 BFGS: 157 11:25:38 -291.266311 5.3142 BFGS: 158 11:25:38 -291.400345 5.3250 BFGS: 159 11:25:38 -291.535378 5.3358 BFGS: 160 11:25:38 -291.671535 5.3467 BFGS: 161 11:25:38 -291.808926 5.3576 BFGS: 162 11:25:38 -291.947670 5.3685 BFGS: 163 11:25:38 -292.087881 5.3794 BFGS: 164 11:25:38 -292.229681 5.3903 BFGS: 165 11:25:38 -292.373194 5.4017 BFGS: 166 11:25:38 -292.519749 5.4122 BFGS: 167 11:25:38 -292.668130 5.4228 BFGS: 168 11:25:38 -292.818545 5.4333 BFGS: 169 11:25:38 -292.971152 5.4439 BFGS: 170 11:25:38 -293.126137 5.4545 BFGS: 171 11:25:39 -293.283682 5.4652 BFGS: 172 11:25:39 -293.443984 5.4758 BFGS: 173 11:25:39 -293.607249 5.4864 BFGS: 174 11:25:39 -293.773701 5.4970 BFGS: 175 11:25:39 -293.943579 5.5076 BFGS: 176 11:25:39 -294.117145 5.5182 BFGS: 177 11:25:39 -294.294964 5.5318 BFGS: 178 11:25:39 -294.477555 5.5421 BFGS: 179 11:25:39 -294.664771 5.5525 BFGS: 180 11:25:39 -294.856998 5.5629 BFGS: 181 11:25:39 -295.054660 5.5735 BFGS: 182 11:25:39 -295.258237 5.5841 BFGS: 183 11:25:39 -295.468259 5.5948 BFGS: 184 11:25:39 -295.685326 5.6056 BFGS: 185 11:25:39 -295.910108 5.6165 BFGS: 186 11:25:39 -296.143361 5.6274 BFGS: 187 11:25:40 -296.385935 5.6385 BFGS: 188 11:25:40 -296.638788 5.6497 BFGS: 189 11:25:40 -296.902998 5.6610 BFGS: 190 11:25:40 -297.179773 5.6723 BFGS: 191 11:25:40 -297.470548 5.6859 BFGS: 192 11:25:40 -297.777023 5.6971 BFGS: 193 11:25:40 -298.100587 5.7085 BFGS: 194 11:25:40 -298.443092 5.7196 BFGS: 195 11:25:40 -298.806745 5.7314 BFGS: 196 11:25:40 -299.193117 5.7448 BFGS: 197 11:25:40 -299.605550 5.7549 BFGS: 198 11:25:40 -300.046227 5.7645 BFGS: 199 11:25:40 -300.517819 5.7760 BFGS: 200 11:25:40 -301.023345 5.7913 BFGS: 201 11:25:40 -301.566224 5.7993 BFGS: 202 11:25:40 -302.148411 5.8051 BFGS: 203 11:25:41 -302.775751 5.8144 BFGS: 204 11:25:41 -303.446776 5.8168 BFGS: 205 11:25:41 -304.169851 5.8184 BFGS: 206 11:25:41 -304.946390 5.8226 BFGS: 207 11:25:41 -305.780367 5.9526 BFGS: 208 11:25:41 -306.671646 6.0914 BFGS: 209 11:25:41 -307.627900 6.2302 BFGS: 210 11:25:41 -308.653428 6.3761 BFGS: 211 11:25:41 -309.751517 6.5317 BFGS: 212 11:25:41 -310.922864 6.6902 BFGS: 213 11:25:41 -312.173905 6.8520 BFGS: 214 11:25:41 -313.506277 7.0145 BFGS: 215 11:25:41 -314.923208 7.1779 BFGS: 216 11:25:41 -316.421138 7.3254 BFGS: 217 11:25:41 -317.999309 7.4609 BFGS: 218 11:25:41 -319.620714 7.5516 BFGS: 219 11:25:41 -321.202243 7.5902 BFGS: 220 11:25:42 -322.556560 7.5831 BFGS: 221 11:25:42 -323.631875 7.5556 BFGS: 222 11:25:42 -324.495113 7.5277 BFGS: 223 11:25:42 -325.219478 7.5068 BFGS: 224 11:25:42 -325.850621 7.4878 BFGS: 225 11:25:42 -326.418270 7.4708 BFGS: 226 11:25:42 -326.938601 7.4553 BFGS: 227 11:25:42 -327.422755 7.4396 BFGS: 228 11:25:42 -327.877841 7.4239 BFGS: 229 11:25:42 -328.309423 7.4076 BFGS: 230 11:25:42 -328.721527 7.3977 BFGS: 231 11:25:42 -329.117122 7.3811 BFGS: 232 11:25:42 -329.499031 7.3645 BFGS: 233 11:25:42 -329.869278 7.3481 BFGS: 234 11:25:42 -330.229615 7.3322 BFGS: 235 11:25:42 -330.581488 7.3171 BFGS: 236 11:25:43 -330.926168 7.3027 BFGS: 237 11:25:43 -331.264713 7.2894 BFGS: 238 11:25:43 -331.598090 7.2801 BFGS: 239 11:25:43 -331.927116 7.2685 BFGS: 240 11:25:43 -332.252285 7.2588 BFGS: 241 11:25:43 -332.574538 7.2563 BFGS: 242 11:25:43 -332.894206 7.2494 BFGS: 243 11:25:43 -333.212379 7.2471 BFGS: 244 11:25:43 -333.529007 7.2544 BFGS: 245 11:25:43 -333.845479 7.2499 BFGS: 246 11:25:43 -334.160793 7.2540 BFGS: 247 11:25:43 -334.476468 7.2515 BFGS: 248 11:25:43 -334.791555 7.2527 BFGS: 249 11:25:43 -335.107676 7.2578 BFGS: 250 11:25:43 -335.425812 7.2707 BFGS: 251 11:25:43 -335.746255 7.2703 BFGS: 252 11:25:44 -336.066972 7.2762 BFGS: 253 11:25:44 -336.390736 7.2763 BFGS: 254 11:25:44 -336.714290 7.2891 BFGS: 255 11:25:44 -337.047389 7.2641 BFGS: 256 11:25:44 -337.378521 7.3850 BFGS: 257 11:25:44 -337.711519 7.5069 BFGS: 258 11:25:44 -338.046768 7.6206 BFGS: 259 11:25:44 -338.384954 7.7313 BFGS: 260 11:25:44 -338.726417 7.8405 BFGS: 261 11:25:44 -339.071405 7.9489 BFGS: 262 11:25:44 -339.420157 8.0548 BFGS: 263 11:25:44 -339.772932 8.1618 BFGS: 264 11:25:44 -340.129867 8.2678 BFGS: 265 11:25:44 -340.491313 8.3707 BFGS: 266 11:25:44 -340.857663 8.4751 BFGS: 267 11:25:45 -341.228811 8.5783 BFGS: 268 11:25:45 -341.605187 8.6792 BFGS: 269 11:25:45 -341.987243 8.7803 BFGS: 270 11:25:45 -342.374862 8.8800 BFGS: 271 11:25:45 -342.768393 8.9786 BFGS: 272 11:25:45 -343.168223 9.0760 BFGS: 273 11:25:45 -343.575195 9.1717 BFGS: 274 11:25:45 -343.989104 9.2662 BFGS: 275 11:25:45 -344.410342 9.3596 BFGS: 276 11:25:45 -344.839350 9.4516 BFGS: 277 11:25:45 -345.276610 9.5423 BFGS: 278 11:25:45 -345.722788 9.6338 BFGS: 279 11:25:45 -346.179112 9.7215 BFGS: 280 11:25:45 -346.645529 9.8092 BFGS: 281 11:25:45 -347.123231 9.8945 BFGS: 282 11:25:46 -347.612401 9.9779 BFGS: 283 11:25:46 -348.113956 10.0598 BFGS: 284 11:25:46 -348.628872 10.1399 BFGS: 285 11:25:46 -349.158216 10.2185 BFGS: 286 11:25:46 -349.703157 10.2954 BFGS: 287 11:25:46 -350.264980 10.3706 BFGS: 288 11:25:46 -350.845082 10.4441 BFGS: 289 11:25:46 -351.444977 10.5159 BFGS: 290 11:25:46 -352.066291 10.5860 BFGS: 291 11:25:46 -352.710744 10.6543 BFGS: 292 11:25:46 -353.380137 10.7211 BFGS: 293 11:25:46 -354.076319 10.7863 BFGS: 294 11:25:46 -354.801581 10.8501 BFGS: 295 11:25:46 -355.558783 10.9131 BFGS: 296 11:25:46 -356.348424 10.9750 BFGS: 297 11:25:46 -357.172085 11.0363 BFGS: 298 11:25:47 -358.031327 11.0974 BFGS: 299 11:25:47 -358.926804 11.1585 BFGS: 300 11:25:47 -359.859554 11.2208 BFGS: 301 11:25:47 -360.830065 11.2843 BFGS: 302 11:25:47 -361.838269 11.3496 BFGS: 303 11:25:47 -362.885152 11.4146 BFGS: 304 11:25:47 -363.971139 11.4857 BFGS: 305 11:25:47 -365.094925 11.5717 BFGS: 306 11:25:47 -366.257561 11.8964 BFGS: 307 11:25:47 -367.454512 12.2307 BFGS: 308 11:25:47 -368.684850 12.5730 BFGS: 309 11:25:47 -369.947752 12.9220 BFGS: 310 11:25:47 -371.242604 13.2763 BFGS: 311 11:25:47 -372.569081 13.6347 BFGS: 312 11:25:47 -373.927530 14.0170 BFGS: 313 11:25:48 -375.314941 14.3787 BFGS: 314 11:25:48 -376.735765 14.7428 BFGS: 315 11:25:48 -378.191427 15.1198 BFGS: 316 11:25:48 -379.683082 15.5032 BFGS: 317 11:25:48 -381.210357 15.8693 BFGS: 318 11:25:48 -382.779161 16.2377 BFGS: 319 11:25:48 -384.392496 16.6244 BFGS: 320 11:25:48 -386.049825 16.9928 BFGS: 321 11:25:48 -387.759084 17.3647 BFGS: 322 11:25:48 -389.523670 17.7390 BFGS: 323 11:25:48 -391.348485 18.1129 BFGS: 324 11:25:48 -393.241004 18.4931 BFGS: 325 11:25:48 -395.199986 18.8867 BFGS: 326 11:25:48 -397.225645 19.2720 BFGS: 327 11:25:49 -399.323776 19.6539 BFGS: 328 11:25:49 -401.497901 20.0358 BFGS: 329 11:25:49 -403.748917 20.4163 BFGS: 330 11:25:49 -406.076405 20.7984 BFGS: 331 11:25:49 -408.476914 21.1703 BFGS: 332 11:25:49 -410.947390 21.5335 BFGS: 333 11:25:49 -413.481346 21.8846 BFGS: 334 11:25:49 -416.069775 22.2194 BFGS: 335 11:25:49 -418.701677 22.5385 BFGS: 336 11:25:49 -421.366395 22.8316 BFGS: 337 11:25:49 -424.049335 23.0883 BFGS: 338 11:25:49 -426.726043 23.3150 BFGS: 339 11:25:49 -429.374355 23.4930 BFGS: 340 11:25:50 -431.987976 23.6240 BFGS: 341 11:25:50 -434.542202 23.7084 BFGS: 342 11:25:50 -436.768409 23.7463 BFGS: 343 11:25:50 -438.766727 23.7525 BFGS: 344 11:25:50 -440.643841 23.7425 BFGS: 345 11:25:50 -442.391013 23.7055 BFGS: 346 11:25:50 -444.058913 23.6545 BFGS: 347 11:25:50 -445.627537 23.5866 BFGS: 348 11:25:50 -447.120109 23.5186 BFGS: 349 11:25:50 -448.524649 23.4335 BFGS: 350 11:25:50 -449.867110 23.3413 BFGS: 351 11:25:50 -451.137234 23.2475 BFGS: 352 11:25:50 -452.345733 23.1523 BFGS: 353 11:25:50 -453.493275 23.0726 BFGS: 354 11:25:51 -454.575898 22.9859 BFGS: 355 11:25:51 -455.615479 22.9012 BFGS: 356 11:25:51 -456.602499 22.8352 BFGS: 357 11:25:51 -457.549479 22.7713 BFGS: 358 11:25:51 -458.447120 22.7280 BFGS: 359 11:25:51 -459.308244 22.6821 BFGS: 360 11:25:51 -460.142960 22.6421 BFGS: 361 11:25:51 -460.947952 22.6129 BFGS: 362 11:25:51 -461.728828 22.5930 BFGS: 363 11:25:51 -462.486915 22.5829 BFGS: 364 11:25:51 -463.225611 22.5819 BFGS: 365 11:25:51 -463.946648 22.5898 BFGS: 366 11:25:51 -464.652287 22.6059 BFGS: 367 11:25:51 -465.343971 22.6301 BFGS: 368 11:25:52 -466.023351 22.6765 BFGS: 369 11:25:52 -466.686230 22.7258 BFGS: 370 11:25:52 -467.340933 22.7813 BFGS: 371 11:25:52 -467.984567 22.8323 BFGS: 372 11:25:52 -468.619329 22.8898 BFGS: 373 11:25:52 -469.237161 22.9574 BFGS: 374 11:25:52 -469.854822 23.0328 BFGS: 375 11:25:52 -470.448722 23.1118 BFGS: 376 11:25:52 -471.048746 23.1995 BFGS: 377 11:25:52 -471.621408 23.2865 BFGS: 378 11:25:52 -472.201860 23.3658 BFGS: 379 11:25:52 -472.744593 23.4629 BFGS: 380 11:25:52 -473.286080 23.5547 BFGS: 381 11:25:53 -473.788185 23.6718 BFGS: 382 11:25:53 -474.261197 23.7893 BFGS: 383 11:25:53 -474.801237 23.9068 BFGS: 384 11:25:53 -475.320730 24.0182 BFGS: 385 11:25:53 -475.843467 24.1252 BFGS: 386 11:25:53 -476.344617 24.2384 BFGS: 387 11:25:53 -476.837178 24.3596 BFGS: 388 11:25:53 -477.300104 24.4795 BFGS: 389 11:25:53 -477.816078 24.5786 BFGS: 390 11:25:53 -478.273176 24.7133 BFGS: 391 11:25:53 -478.726766 24.8324 BFGS: 392 11:25:53 -479.183376 24.9633 BFGS: 393 11:25:53 -479.621878 25.0946 BFGS: 394 11:25:53 -480.059346 25.2146 BFGS: 395 11:25:53 -480.491406 25.3368 BFGS: 396 11:25:54 -480.939895 25.4533 BFGS: 397 11:25:54 -481.370830 25.5762 BFGS: 398 11:25:54 -481.807954 25.6964 BFGS: 399 11:25:54 -482.223048 25.8229 BFGS: 400 11:25:54 -482.917142 25.9454 BFGS: 401 11:25:54 -483.607563 26.0545 BFGS: 402 11:25:54 -484.292858 26.1577 BFGS: 403 11:25:54 -484.983398 26.2497 BFGS: 404 11:25:54 -486.818889 26.3573 BFGS: 405 11:25:54 -488.915814 26.4409 BFGS: 406 11:25:54 -491.221394 26.5125 BFGS: 407 11:25:54 -493.628082 26.5750 BFGS: 408 11:25:54 -496.051527 26.6294 BFGS: 409 11:25:54 -498.474857 26.6791 BFGS: 410 11:25:54 -500.824967 26.7206 BFGS: 411 11:25:55 -503.241090 26.7684 BFGS: 412 11:25:55 -505.572061 26.7936 BFGS: 413 11:25:55 -507.937963 26.8068 BFGS: 414 11:25:55 -510.346796 26.7992 BFGS: 415 11:25:55 -512.735646 26.7737 BFGS: 416 11:25:55 -515.058270 26.7410 BFGS: 417 11:25:55 -517.359873 26.7088 BFGS: 418 11:25:55 -519.676402 26.6546 BFGS: 419 11:25:55 -521.967515 26.5773 BFGS: 420 11:25:55 -524.185108 26.5074 BFGS: 421 11:25:55 -526.434217 26.4064 BFGS: 422 11:25:55 -528.594844 26.3130 BFGS: 423 11:25:56 -530.780137 26.1909 BFGS: 424 11:25:56 -532.894398 26.0747 BFGS: 425 11:25:56 -535.028602 25.9332 BFGS: 426 11:25:56 -537.094706 25.7997 BFGS: 427 11:25:56 -539.186619 25.6415 BFGS: 428 11:25:56 -541.254610 25.4786 BFGS: 429 11:25:56 -543.257154 25.3142 BFGS: 430 11:25:56 -545.274181 25.1449 BFGS: 431 11:25:56 -547.278138 24.9543 BFGS: 432 11:25:56 -549.216391 24.7729 BFGS: 433 11:25:56 -551.171602 24.5615 BFGS: 434 11:25:56 -553.066397 24.3641 BFGS: 435 11:25:56 -554.942637 24.8830 BFGS: 436 11:25:57 -556.867417 25.5617 BFGS: 437 11:25:57 -558.692351 26.1407 BFGS: 438 11:25:57 -560.668115 26.8968 BFGS: 439 11:25:57 -562.348211 27.3428 BFGS: 440 11:25:57 -564.321322 28.1655 BFGS: 441 11:25:57 -565.997121 28.6359 BFGS: 442 11:25:57 -567.832212 29.3305 BFGS: 443 11:25:57 -569.538454 29.8670 BFGS: 444 11:25:57 -571.282008 30.4784 BFGS: 445 11:25:57 -572.966092 31.0207 BFGS: 446 11:25:57 -574.653421 31.5907 BFGS: 447 11:25:57 -576.295994 32.1200 BFGS: 448 11:25:57 -577.941349 32.6632 BFGS: 449 11:25:57 -579.547435 33.1676 BFGS: 450 11:25:57 -581.150391 33.6830 BFGS: 451 11:25:57 -582.718858 34.1614 BFGS: 452 11:25:57 -584.315740 34.6803 BFGS: 453 11:25:58 -585.810623 35.0866 BFGS: 454 11:25:58 -587.384117 35.6119 BFGS: 455 11:25:58 -588.812503 35.9489 BFGS: 456 11:25:58 -590.357440 36.4666 BFGS: 457 11:25:58 -591.757877 36.7777 BFGS: 458 11:25:58 -593.244259 37.2435 BFGS: 459 11:25:58 -594.609769 37.5345 BFGS: 460 11:25:58 -596.057408 37.9651 BFGS: 461 11:25:58 -597.382526 38.2252 BFGS: 462 11:25:58 -598.804460 38.6263 BFGS: 463 11:25:59 -600.081669 38.8501 BFGS: 464 11:25:59 -601.450248 39.2029 BFGS: 465 11:25:59 -602.709178 39.4080 BFGS: 466 11:25:59 -604.027668 39.7075 BFGS: 467 11:25:59 -605.250811 39.8950 BFGS: 468 11:25:59 -606.535472 40.1534 BFGS: 469 11:25:59 -607.749422 40.3201 BFGS: 470 11:25:59 -608.976078 40.5246 BFGS: 471 11:25:59 -610.160115 40.6740 BFGS: 472 11:25:59 -611.360994 40.8382 BFGS: 473 11:25:59 -612.507544 40.9461 BFGS: 474 11:26:00 -613.682332 41.0831 BFGS: 475 11:26:00 -614.794891 41.1496 BFGS: 476 11:26:00 -615.943144 41.2580 BFGS: 477 11:26:00 -617.021754 41.2858 BFGS: 478 11:26:00 -618.149540 41.3669 BFGS: 479 11:26:00 -619.187268 41.3508 BFGS: 480 11:26:00 -620.287725 41.3995 BFGS: 481 11:26:00 -621.292067 41.3479 BFGS: 482 11:26:00 -622.366743 41.3633 BFGS: 483 11:26:01 -623.337499 41.2766 BFGS: 484 11:26:01 -624.388490 41.2582 BFGS: 485 11:26:01 -625.326296 41.1386 BFGS: 486 11:26:01 -626.335766 41.0693 BFGS: 487 11:26:01 -627.256011 40.9297 BFGS: 488 11:26:01 -628.219820 40.8071 BFGS: 489 11:26:01 -629.113481 40.6369 BFGS: 490 11:26:01 -630.039869 40.4688 BFGS: 491 11:26:01 -630.908427 40.2659 BFGS: 492 11:26:01 -631.799635 40.0556 BFGS: 493 11:26:02 -632.638037 39.8152 BFGS: 494 11:26:02 -633.496205 39.5604 BFGS: 495 11:26:02 -634.303699 39.2824 BFGS: 496 11:26:02 -635.129052 38.9860 BFGS: 497 11:26:02 -635.905793 38.6671 BFGS: 498 11:26:02 -636.695843 38.3250 BFGS: 499 11:26:02 -637.438754 37.9656 BFGS: 500 11:26:02 -638.201611 37.5818 BFGS: 501 11:26:02 -638.904098 37.1844 BFGS: 502 11:26:03 -639.647141 36.7544 BFGS: 503 11:26:03 -640.303918 36.3182 BFGS: 504 11:26:03 -641.017340 35.8390 BFGS: 505 11:26:03 -641.645016 35.3685 BFGS: 506 11:26:03 -642.314596 34.8417 BFGS: 507 11:26:03 -642.920044 34.3246 BFGS: 508 11:26:03 -643.546170 33.7587 BFGS: 509 11:26:03 -644.130016 33.1929 BFGS: 510 11:26:03 -644.715520 32.5907 BFGS: 511 11:26:04 -645.276356 31.9790 BFGS: 512 11:26:04 -645.832235 31.3323 BFGS: 513 11:26:04 -646.367063 30.6765 BFGS: 514 11:26:04 -646.896735 29.9884 BFGS: 515 11:26:04 -647.406164 29.2933 BFGS: 516 11:26:04 -647.913257 28.5648 BFGS: 517 11:26:04 -648.400240 27.8348 BFGS: 518 11:26:04 -648.884628 27.0754 BFGS: 519 11:26:04 -649.353929 26.3126 BFGS: 520 11:26:05 -649.823917 25.5218 BFGS: 521 11:26:05 -650.276750 24.7395 BFGS: 522 11:26:05 -650.736803 23.9234 BFGS: 523 11:26:05 -651.175946 23.1334 BFGS: 524 11:26:05 -651.631113 22.3012 BFGS: 525 11:26:05 -652.059788 21.5159 BFGS: 526 11:26:05 -652.512948 20.6816 BFGS: 527 11:26:05 -652.935946 19.9092 BFGS: 528 11:26:05 -653.382885 19.1014 BFGS: 529 11:26:06 -653.809814 18.3452 BFGS: 530 11:26:06 -654.251674 17.5786 BFGS: 531 11:26:06 -654.683235 16.8527 BFGS: 532 11:26:06 -655.124086 16.1356 BFGS: 533 11:26:06 -655.561897 15.4495 BFGS: 534 11:26:06 -656.003942 14.8203 BFGS: 535 11:26:06 -656.454094 15.2975 BFGS: 536 11:26:06 -656.919730 15.7628 BFGS: 537 11:26:06 -657.417478 16.2687 BFGS: 538 11:26:07 -657.955113 16.7584 BFGS: 539 11:26:07 -658.540715 17.2540 BFGS: 540 11:26:07 -659.185311 17.7194 BFGS: 541 11:26:07 -659.896517 18.1747 BFGS: 542 11:26:07 -660.678380 18.5901 BFGS: 543 11:26:07 -661.539398 19.0088 BFGS: 544 11:26:07 -662.480888 19.3602 BFGS: 545 11:26:07 -663.510412 19.7367 BFGS: 546 11:26:08 -664.627024 20.0474 BFGS: 547 11:26:08 -665.835842 20.3586 BFGS: 548 11:26:08 -667.136761 20.6326 BFGS: 549 11:26:08 -668.533264 20.8988 BFGS: 550 11:26:08 -670.024115 21.1239 BFGS: 551 11:26:08 -671.611808 21.3463 BFGS: 552 11:26:08 -673.295086 21.5373 BFGS: 553 11:26:08 -675.075320 21.7281 BFGS: 554 11:26:08 -676.951477 21.8784 BFGS: 555 11:26:09 -678.924309 22.0088 BFGS: 556 11:26:09 -680.991559 22.1435 BFGS: 557 11:26:09 -683.151881 22.2470 BFGS: 558 11:26:09 -685.404660 22.3323 BFGS: 559 11:26:09 -687.748131 22.4039 BFGS: 560 11:26:09 -690.178923 22.4516 BFGS: 561 11:26:09 -692.694464 22.4884 BFGS: 562 11:26:09 -695.292641 22.5054 BFGS: 563 11:26:10 -697.972632 22.5303 BFGS: 564 11:26:10 -700.730484 22.5198 BFGS: 565 11:26:10 -703.562708 22.5172 BFGS: 566 11:26:10 -706.465131 22.4784 BFGS: 567 11:26:10 -709.435080 22.4489 BFGS: 568 11:26:10 -712.466172 22.3860 BFGS: 569 11:26:10 -715.558026 22.3545 BFGS: 570 11:26:10 -718.702497 22.2463 BFGS: 571 11:26:10 -721.899391 22.1921 BFGS: 572 11:26:11 -725.137045 22.0462 BFGS: 573 11:26:11 -728.420139 21.9938 BFGS: 574 11:26:11 -731.731102 21.7979 BFGS: 575 11:26:11 -735.082080 21.7584 BFGS: 576 11:26:11 -738.443672 21.4737 BFGS: 577 11:26:11 -741.844689 21.5351 BFGS: 578 11:26:11 -745.215029 20.8865 BFGS: 579 11:26:11 -747.956216 19.1427 BFGS: 580 11:26:12 -751.422234 19.1807 BFGS: 581 11:26:12 -754.835017 18.9075 BFGS: 582 11:26:12 -758.258709 18.7292 BFGS: 583 11:26:12 -761.660653 18.4811 BFGS: 584 11:26:12 -765.047412 18.2386 BFGS: 585 11:26:12 -768.401064 17.9533 BFGS: 586 11:26:12 -771.678139 17.6507 BFGS: 587 11:26:12 -774.912695 17.3536 BFGS: 588 11:26:12 -778.101563 17.0380 BFGS: 589 11:26:13 -781.247367 16.7235 BFGS: 590 11:26:13 -784.347110 16.3750 BFGS: 591 11:26:13 -787.400798 16.0162 BFGS: 592 11:26:13 -790.404084 15.6361 BFGS: 593 11:26:13 -793.356054 15.2393 BFGS: 594 11:26:13 -796.253385 14.9614 BFGS: 595 11:26:13 -799.094237 15.0025 BFGS: 596 11:26:13 -801.876092 15.0307 BFGS: 597 11:26:13 -804.598580 15.0299 BFGS: 598 11:26:13 -807.254167 14.9934 BFGS: 599 11:26:13 -809.845251 14.9351 BFGS: 600 11:26:13 -812.366940 14.8578 BFGS: 601 11:26:13 -814.817948 14.7450 BFGS: 602 11:26:13 -817.196544 14.6119 BFGS: 603 11:26:13 -819.500655 14.4538 BFGS: 604 11:26:14 -821.729072 14.2707 BFGS: 605 11:26:14 -823.879944 14.0624 BFGS: 606 11:26:14 -825.952502 13.8293 BFGS: 607 11:26:14 -827.945292 13.5669 BFGS: 608 11:26:14 -829.858605 13.2832 BFGS: 609 11:26:14 -831.689790 13.3567 BFGS: 610 11:26:14 -833.440877 13.7748 BFGS: 611 11:26:14 -835.110469 14.1952 BFGS: 612 11:26:14 -836.700780 14.6109 BFGS: 613 11:26:14 -838.210140 15.0208 BFGS: 614 11:26:14 -839.640745 15.4190 BFGS: 615 11:26:14 -840.992689 15.8073 BFGS: 616 11:26:14 -842.266685 16.1766 BFGS: 617 11:26:14 -843.464431 16.5280 BFGS: 618 11:26:14 -844.586009 16.8554 BFGS: 619 11:26:14 -845.634904 17.1603 BFGS: 620 11:26:15 -846.610877 17.4312 BFGS: 621 11:26:15 -847.517132 17.6715 BFGS: 622 11:26:15 -848.354246 17.8691 BFGS: 623 11:26:15 -849.125545 18.0342 BFGS: 624 11:26:15 -849.830985 18.1489 BFGS: 625 11:26:15 -850.475565 18.2274 BFGS: 626 11:26:15 -851.058016 18.2385 BFGS: 627 11:26:15 -851.583133 18.2052 BFGS: 628 11:26:15 -852.051288 18.0853 BFGS: 629 11:26:15 -852.469770 17.9239 BFGS: 630 11:26:15 -852.839468 17.6285 BFGS: 631 11:26:15 -853.173472 17.3210 BFGS: 632 11:26:15 -853.473901 16.7282 BFGS: 633 11:26:15 -853.768356 16.2464 BFGS: 634 11:26:15 -854.060913 15.0229 BFGS: 635 11:26:16 -854.436417 14.0326 BFGS: 636 11:26:16 -854.878409 11.7829 BFGS: 637 11:26:16 -855.211299 11.0985 BFGS: 638 11:26:16 -855.524479 10.6284 BFGS: 639 11:26:16 -855.765483 10.5302 BFGS: 640 11:26:16 -855.930671 10.7039 BFGS: 641 11:26:16 -856.088933 11.0208 BFGS: 642 11:26:16 -856.563202 12.0659 BFGS: 643 11:26:16 -857.282524 13.5536 BFGS: 644 11:26:16 -858.336051 15.1899 BFGS: 645 11:26:16 -859.201009 15.8319 BFGS: 646 11:26:16 -860.195303 16.0143 BFGS: 647 11:26:16 -861.414558 15.8035 BFGS: 648 11:26:16 -862.876685 15.1659 BFGS: 649 11:26:16 -864.426089 14.1039 BFGS: 650 11:26:17 -865.940617 12.6394 BFGS: 651 11:26:17 -867.283762 10.8675 BFGS: 652 11:26:17 -868.357996 10.0432 BFGS: 653 11:26:17 -868.854725 9.8476 BFGS: 654 11:26:17 -869.201977 9.5276 BFGS: 655 11:26:17 -869.476827 9.1858 BFGS: 656 11:26:17 -869.771282 8.8302 BFGS: 657 11:26:17 -870.210571 8.3866 BFGS: 658 11:26:17 -870.902208 7.7722 BFGS: 659 11:26:17 -872.056931 6.5996 BFGS: 660 11:26:17 -872.843947 5.1474 BFGS: 661 11:26:17 -873.250689 3.5768 BFGS: 662 11:26:17 -873.400785 2.9980 BFGS: 663 11:26:17 -873.526521 2.4737 BFGS: 664 11:26:17 -873.568151 2.4788 BFGS: 665 11:26:18 -873.630723 2.5784 BFGS: 666 11:26:18 -873.840343 3.1008 BFGS: 667 11:26:18 -874.314693 5.2948 BFGS: 668 11:26:18 -874.751473 7.0801 BFGS: 669 11:26:18 -875.129103 9.1127 BFGS: 670 11:26:18 -875.895788 8.8624 BFGS: 671 11:26:18 -876.716435 7.4942 BFGS: 672 11:26:18 -877.508971 5.5055 BFGS: 673 11:26:18 -878.133882 3.0849 BFGS: 674 11:26:18 -878.315711 1.6938 BFGS: 675 11:26:18 -878.325116 1.3400 BFGS: 676 11:26:18 -878.358921 0.1948 BFGS: 677 11:26:18 -878.359847 0.0885 BFGS: 678 11:26:18 -878.359990 0.0048 BFGS: 679 11:26:18 -878.359992 0.0033 BFGS: 680 11:26:18 -878.359992 0.0011 BFGS: 681 11:26:19 -878.359992 0.0002 BFGS: 682 11:26:19 -878.359992 0.0000 BFGS: 683 11:26:19 -878.359992 0.0000 BFGS: 684 11:26:19 -878.359992 0.0000 BFGS: 685 11:26:19 -878.359992 0.0000 BFGS: 686 11:26:19 -878.359992 0.0000 Minimization converged after 686 steps. Maximum force component: 1.4605790303406508e-08 eV/Angstrom Maximum stress component: 1.1685573278203795e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 3.53162512e-32 9.04322601e-01] [1.00000000e+00 5.00000000e-01 2.37655934e-01] [5.00000000e-01 5.00000000e-01 5.70989267e-01] [1.00000000e+00 5.00000000e-01 4.29010733e-01] [5.00000000e-01 0.00000000e+00 9.56773995e-02] [5.00000000e-01 5.00000000e-01 7.62344066e-01] [8.69588301e-01 1.15097489e-31 5.00000000e-01] [1.00000000e+00 8.69588301e-01 8.33333333e-01] [1.30411699e-01 1.30411699e-01 1.66666667e-01] [1.30411699e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 1.30411699e-01 8.33333333e-01] [8.69588301e-01 8.69588301e-01 1.66666667e-01] [7.28606738e-01 4.57213476e-01 1.96101464e-31] [5.42786524e-01 2.71393262e-01 3.33333333e-01] [7.28606738e-01 2.71393262e-01 6.66666667e-01] [2.71393262e-01 5.42786524e-01 0.00000000e+00] [4.57213476e-01 7.28606738e-01 3.33333333e-01] [2.71393262e-01 7.28606738e-01 6.66666667e-01] [5.80442405e-01 1.60884810e-01 5.00000000e-01] [8.39115190e-01 4.19557595e-01 8.33333333e-01] [5.80442405e-01 4.19557595e-01 1.66666667e-01] [4.19557595e-01 8.39115190e-01 5.00000000e-01] [1.60884810e-01 5.80442405e-01 8.33333333e-01] [4.19557595e-01 5.80442405e-01 1.66666667e-01] [6.59248430e-01 9.00162721e-01 6.98928226e-01] [9.98372785e-02 7.59085708e-01 3.22615597e-02] [2.40914292e-01 3.40751570e-01 3.65594893e-01] [3.40751570e-01 9.98372785e-02 6.98928226e-01] [9.00162721e-01 2.40914292e-01 3.22615597e-02] [7.59085708e-01 6.59248430e-01 3.65594893e-01] [9.00162721e-01 6.59248430e-01 6.34405107e-01] [7.59085708e-01 9.98372785e-02 3.01071774e-01] [3.40751570e-01 2.40914292e-01 9.67738440e-01] [9.98372785e-02 3.40751570e-01 6.34405107e-01] [2.40914292e-01 9.00162721e-01 3.01071774e-01] [6.59248430e-01 7.59085708e-01 9.67738440e-01]] cellpar = Cell([[4.819937265950348, 9.160021199828208e-17, 4.112005424556492e-35], [-2.409968632975174, 4.174188116960254, 7.825594804077743e-35], [1.2507215472652102e-34, 5.4708752592044515e-34, 6.9921968742139]]) forces = [[ 4.05574408e-29 5.19886652e-43 6.63469786e-09] [-5.83013211e-29 6.58570763e-29 6.63469786e-09] [ 1.41951043e-28 5.21813581e-43 6.63469786e-09] [ 5.06968010e-30 -8.78094351e-30 -6.63469786e-09] [-1.01393602e-28 3.51237740e-29 -6.63469786e-09] [ 1.01393602e-28 -1.22933209e-28 -6.63469786e-09] [ 1.31235886e-08 2.49336214e-25 1.11960518e-43] [-6.56179430e-09 1.13653611e-08 2.13073078e-43] [-6.56179430e-09 -1.13653611e-08 -1.17671909e-28] [-1.31235886e-08 -2.49406461e-25 -1.11960518e-43] [ 6.56179430e-09 -1.13653611e-08 -2.35343819e-28] [ 6.56179430e-09 1.13653611e-08 3.25033596e-43] [ 7.34594847e-25 -9.96376076e-09 -2.35873111e-43] [ 8.62886993e-09 4.98188038e-09 4.41269660e-29] [-8.62886993e-09 4.98188038e-09 -5.88359547e-29] [-7.34594847e-25 9.96376076e-09 -2.94179774e-29] [-8.62886993e-09 -4.98188038e-09 -5.88359547e-29] [ 8.62886993e-09 -4.98188038e-09 7.35449434e-30] [ 1.01517194e-25 -5.00605684e-09 2.94179774e-29] [ 4.33537239e-09 2.50302842e-09 1.65476123e-28] [-4.33537239e-09 2.50302842e-09 2.22683298e-44] [-1.01517194e-25 5.00605684e-09 -5.88359547e-29] [-4.33537239e-09 -2.50302842e-09 4.41269660e-29] [ 4.33537239e-09 -2.50302842e-09 5.88359547e-29] [-1.29784001e-09 -5.95293999e-09 -1.46057903e-08] [ 5.80431727e-09 1.85250758e-09 -1.46057903e-08] [-4.50647726e-09 4.10043242e-09 -1.46057903e-08] [ 1.29784001e-09 5.95293999e-09 -1.46057903e-08] [-5.80431727e-09 -1.85250758e-09 -1.46057903e-08] [ 4.50647726e-09 -4.10043242e-09 -1.46057903e-08] [-4.50647726e-09 -4.10043242e-09 1.46057903e-08] [-1.29784001e-09 5.95293999e-09 1.46057903e-08] [ 5.80431727e-09 -1.85250758e-09 1.46057903e-08] [ 4.50647726e-09 4.10043242e-09 1.46057903e-08] [ 1.29784001e-09 -5.95293999e-09 1.46057903e-08] [-5.80431727e-09 1.85250758e-09 1.46057903e-08]] stress = [ 1.16855733e-09 1.16855733e-09 -4.63235320e-10 1.44149618e-31 2.49674462e-31 -4.01283073e-25] energy per atom = -24.398888665854876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.