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 10:37:22 -158.449135 39.460439 BFGS: 1 10:37:23 -178.789185 20.357192 BFGS: 2 10:37:23 -191.107028 16.421669 BFGS: 3 10:37:24 -200.243646 14.942835 BFGS: 4 10:37:24 -208.206074 14.430337 BFGS: 5 10:37:24 -214.463698 12.905822 BFGS: 6 10:37:25 -221.131487 12.444093 BFGS: 7 10:37:25 -226.849162 12.031936 BFGS: 8 10:37:26 -232.357493 12.078120 BFGS: 9 10:37:26 -238.106493 12.374302 BFGS: 10 10:37:27 -243.980822 12.964812 BFGS: 11 10:37:27 -249.966232 13.294010 BFGS: 12 10:37:27 -255.679470 10.705592 BFGS: 13 10:37:28 -259.540383 7.950024 BFGS: 14 10:37:28 -262.022197 4.294194 BFGS: 15 10:37:29 -263.283548 3.617747 BFGS: 16 10:37:29 -264.377410 4.390147 BFGS: 17 10:37:30 -265.449945 5.369440 BFGS: 18 10:37:30 -266.547347 7.919389 BFGS: 19 10:37:31 -267.753422 10.634859 BFGS: 20 10:37:31 -269.134746 13.454218 BFGS: 21 10:37:31 -270.469949 16.369846 BFGS: 22 10:37:32 -270.564910 18.936717 BFGS: 23 10:37:32 -271.345824 16.392404 BFGS: 24 10:37:33 -271.716386 15.854563 BFGS: 25 10:37:33 -272.324844 14.167769 BFGS: 26 10:37:33 -272.671504 13.201355 BFGS: 27 10:37:34 -272.884715 12.651717 BFGS: 28 10:37:34 -273.060218 12.320393 BFGS: 29 10:37:35 -273.239674 12.059750 BFGS: 30 10:37:35 -273.431373 11.820715 BFGS: 31 10:37:36 -273.633960 11.591666 BFGS: 32 10:37:36 -273.844496 11.369294 BFGS: 33 10:37:36 -274.060281 11.153117 BFGS: 34 10:37:37 -274.279088 10.941409 BFGS: 35 10:37:37 -274.497206 10.734871 BFGS: 36 10:37:38 -274.712540 10.535391 BFGS: 37 10:37:38 -274.922726 10.343893 BFGS: 38 10:37:39 -275.126002 10.162206 BFGS: 39 10:37:39 -275.320525 9.990998 BFGS: 40 10:37:39 -275.505672 9.831371 BFGS: 41 10:37:40 -275.681181 9.684042 BFGS: 42 10:37:40 -275.847336 9.549277 BFGS: 43 10:37:41 -276.004868 9.426895 BFGS: 44 10:37:41 -276.154839 9.316295 BFGS: 45 10:37:42 -276.298493 9.216533 BFGS: 46 10:37:42 -276.437137 9.126432 BFGS: 47 10:37:42 -276.572030 9.044696 BFGS: 48 10:37:43 -276.704303 8.970009 BFGS: 49 10:37:43 -276.834915 8.901115 BFGS: 50 10:37:44 -276.964640 8.836868 BFGS: 51 10:37:44 -277.094069 8.776254 BFGS: 52 10:37:45 -277.223913 8.718401 BFGS: 53 10:37:45 -277.353354 8.662444 BFGS: 54 10:37:46 -277.483486 8.607168 BFGS: 55 10:37:46 -277.614439 8.552908 BFGS: 56 10:37:46 -277.746268 8.499298 BFGS: 57 10:37:47 -277.878987 8.445972 BFGS: 58 10:37:47 -278.012584 8.392628 BFGS: 59 10:37:48 -278.147047 8.338399 BFGS: 60 10:37:48 -278.282072 8.283833 BFGS: 61 10:37:49 -278.417899 8.228880 BFGS: 62 10:37:49 -278.554525 8.173370 BFGS: 63 10:37:49 -278.691739 8.117066 BFGS: 64 10:37:50 -278.829584 8.059710 BFGS: 65 10:37:50 -278.968012 8.001435 BFGS: 66 10:37:51 -279.106971 7.942212 BFGS: 67 10:37:51 -279.246413 7.882004 BFGS: 68 10:37:52 -279.386291 7.820785 BFGS: 69 10:37:52 -279.526563 7.758541 BFGS: 70 10:37:52 -279.667188 7.695260 BFGS: 71 10:37:53 -279.808126 7.630941 BFGS: 72 10:37:53 -279.949343 7.565586 BFGS: 73 10:37:54 -280.090803 7.499203 BFGS: 74 10:37:54 -280.232473 7.431800 BFGS: 75 10:37:55 -280.374324 7.363391 BFGS: 76 10:37:55 -280.516375 7.292079 BFGS: 77 10:37:55 -280.658280 7.222111 BFGS: 78 10:37:56 -280.800313 7.150503 BFGS: 79 10:37:56 -280.942454 7.077981 BFGS: 80 10:37:57 -281.084720 7.003583 BFGS: 81 10:37:57 -281.226569 6.928424 BFGS: 82 10:37:58 -281.368522 6.852943 BFGS: 83 10:37:58 -281.510535 6.776745 BFGS: 84 10:37:59 -281.652575 6.699816 BFGS: 85 10:37:59 -281.794612 6.622166 BFGS: 86 10:37:59 -281.936618 6.543808 BFGS: 87 10:38:00 -282.078566 6.464756 BFGS: 88 10:38:00 -282.220578 6.385027 BFGS: 89 10:38:01 -282.361611 6.304677 BFGS: 90 10:38:01 -282.502587 6.223087 BFGS: 91 10:38:02 -282.643485 6.140972 BFGS: 92 10:38:02 -282.784280 6.058348 BFGS: 93 10:38:02 -282.925123 5.978004 BFGS: 94 10:38:03 -283.065175 5.893953 BFGS: 95 10:38:03 -283.205158 5.809428 BFGS: 96 10:38:04 -283.345044 5.724506 BFGS: 97 10:38:04 -283.484806 5.639190 BFGS: 98 10:38:05 -283.624422 5.553487 BFGS: 99 10:38:05 -283.763869 5.467403 BFGS: 100 10:38:05 -283.903129 5.380478 BFGS: 101 10:38:06 -284.042249 5.293813 BFGS: 102 10:38:06 -284.181141 5.206628 BFGS: 103 10:38:07 -284.319796 5.119146 BFGS: 104 10:38:07 -284.458215 5.032423 BFGS: 105 10:38:08 -284.595561 4.943839 BFGS: 106 10:38:08 -284.732726 4.919848 BFGS: 107 10:38:09 -284.869691 4.921746 BFGS: 108 10:38:09 -285.006640 4.923990 BFGS: 109 10:38:09 -285.139303 4.928763 BFGS: 110 10:38:10 -285.272897 4.934194 BFGS: 111 10:38:10 -285.405083 4.938622 BFGS: 112 10:38:11 -285.537377 4.942662 BFGS: 113 10:38:11 -285.669727 4.948816 BFGS: 114 10:38:12 -285.801357 4.952804 BFGS: 115 10:38:12 -285.932703 4.957034 BFGS: 116 10:38:13 -286.063903 4.969938 BFGS: 117 10:38:13 -286.193613 4.975163 BFGS: 118 10:38:14 -286.323799 4.979382 BFGS: 119 10:38:14 -286.453838 4.984107 BFGS: 120 10:38:14 -286.583115 4.989224 BFGS: 121 10:38:15 -286.712284 4.994283 BFGS: 122 10:38:15 -286.841200 4.999488 BFGS: 123 10:38:16 -286.969813 5.004835 BFGS: 124 10:38:16 -287.098079 5.010350 BFGS: 125 10:38:17 -287.225967 5.016050 BFGS: 126 10:38:17 -287.353457 5.021950 BFGS: 127 10:38:18 -287.480533 5.028062 BFGS: 128 10:38:18 -287.607184 5.034400 BFGS: 129 10:38:19 -287.733403 5.040973 BFGS: 130 10:38:19 -287.859186 5.047792 BFGS: 131 10:38:20 -287.984531 5.054867 BFGS: 132 10:38:20 -288.109497 5.064793 BFGS: 133 10:38:21 -288.233619 5.073536 BFGS: 134 10:38:21 -288.357354 5.081628 BFGS: 135 10:38:22 -288.481211 5.092198 BFGS: 136 10:38:22 -288.604302 5.101082 BFGS: 137 10:38:23 -288.727156 5.112402 BFGS: 138 10:38:23 -288.850430 5.121460 BFGS: 139 10:38:24 -288.973147 5.130978 BFGS: 140 10:38:24 -289.095424 5.140863 BFGS: 141 10:38:24 -289.217502 5.151264 BFGS: 142 10:38:25 -289.341069 5.161497 BFGS: 143 10:38:25 -289.467204 5.170337 BFGS: 144 10:38:26 -289.592958 5.179825 BFGS: 145 10:38:26 -289.719909 5.188843 BFGS: 146 10:38:27 -289.846528 5.198472 BFGS: 147 10:38:27 -289.973089 5.208314 BFGS: 148 10:38:27 -290.099682 5.218448 BFGS: 149 10:38:28 -290.226445 5.228782 BFGS: 150 10:38:28 -290.353476 5.239300 BFGS: 151 10:38:29 -290.480878 5.249965 BFGS: 152 10:38:29 -290.608744 5.260752 BFGS: 153 10:38:29 -290.737658 5.272321 BFGS: 154 10:38:30 -290.869051 5.282350 BFGS: 155 10:38:30 -291.000772 5.292942 BFGS: 156 10:38:31 -291.133176 5.303481 BFGS: 157 10:38:31 -291.266311 5.314200 BFGS: 158 10:38:31 -291.400345 5.324957 BFGS: 159 10:38:32 -291.535378 5.335790 BFGS: 160 10:38:32 -291.671535 5.346656 BFGS: 161 10:38:33 -291.808926 5.357554 BFGS: 162 10:38:33 -291.947670 5.368468 BFGS: 163 10:38:33 -292.087881 5.379389 BFGS: 164 10:38:34 -292.229681 5.390309 BFGS: 165 10:38:34 -292.373194 5.401684 BFGS: 166 10:38:35 -292.519749 5.412168 BFGS: 167 10:38:35 -292.668130 5.422759 BFGS: 168 10:38:35 -292.818545 5.433334 BFGS: 169 10:38:36 -292.971152 5.443944 BFGS: 170 10:38:36 -293.126137 5.454549 BFGS: 171 10:38:37 -293.283682 5.465163 BFGS: 172 10:38:37 -293.443984 5.475774 BFGS: 173 10:38:37 -293.607249 5.486386 BFGS: 174 10:38:38 -293.773701 5.496997 BFGS: 175 10:38:38 -293.943579 5.507610 BFGS: 176 10:38:39 -294.117145 5.518228 BFGS: 177 10:38:39 -294.294964 5.531818 BFGS: 178 10:38:39 -294.477555 5.542094 BFGS: 179 10:38:40 -294.664771 5.552467 BFGS: 180 10:38:40 -294.856998 5.562917 BFGS: 181 10:38:41 -295.054660 5.573452 BFGS: 182 10:38:41 -295.258237 5.584070 BFGS: 183 10:38:42 -295.468259 5.594775 BFGS: 184 10:38:42 -295.685326 5.605570 BFGS: 185 10:38:42 -295.910108 5.616460 BFGS: 186 10:38:43 -296.143361 5.627447 BFGS: 187 10:38:43 -296.385935 5.638532 BFGS: 188 10:38:44 -296.638788 5.649712 BFGS: 189 10:38:44 -296.902998 5.660980 BFGS: 190 10:38:45 -297.179773 5.672320 BFGS: 191 10:38:45 -297.470548 5.685938 BFGS: 192 10:38:45 -297.777023 5.697125 BFGS: 193 10:38:46 -298.100587 5.708469 BFGS: 194 10:38:46 -298.443092 5.719638 BFGS: 195 10:38:47 -298.806745 5.731431 BFGS: 196 10:38:47 -299.193117 5.744823 BFGS: 197 10:38:47 -299.605550 5.754867 BFGS: 198 10:38:48 -300.046227 5.764461 BFGS: 199 10:38:48 -300.517819 5.776021 BFGS: 200 10:38:49 -301.023345 5.791293 BFGS: 201 10:38:49 -301.566224 5.799334 BFGS: 202 10:38:50 -302.148411 5.805135 BFGS: 203 10:38:50 -302.775751 5.814357 BFGS: 204 10:38:50 -303.446776 5.816798 BFGS: 205 10:38:51 -304.169851 5.818354 BFGS: 206 10:38:51 -304.946390 5.822589 BFGS: 207 10:38:52 -305.780367 5.952578 BFGS: 208 10:38:52 -306.671646 6.091443 BFGS: 209 10:38:53 -307.627900 6.230160 BFGS: 210 10:38:53 -308.653428 6.376117 BFGS: 211 10:38:54 -309.751517 6.531722 BFGS: 212 10:38:54 -310.922864 6.690211 BFGS: 213 10:38:54 -312.173905 6.852020 BFGS: 214 10:38:55 -313.506277 7.014453 BFGS: 215 10:38:55 -314.923208 7.177863 BFGS: 216 10:38:56 -316.421138 7.325419 BFGS: 217 10:38:56 -317.999309 7.460856 BFGS: 218 10:38:57 -319.620714 7.551590 BFGS: 219 10:38:57 -321.202243 7.590231 BFGS: 220 10:38:58 -322.556560 7.583116 BFGS: 221 10:38:58 -323.631875 7.555635 BFGS: 222 10:38:58 -324.495113 7.527699 BFGS: 223 10:38:59 -325.219478 7.506802 BFGS: 224 10:38:59 -325.850621 7.487828 BFGS: 225 10:39:00 -326.418270 7.470786 BFGS: 226 10:39:00 -326.938601 7.455291 BFGS: 227 10:39:01 -327.422755 7.439604 BFGS: 228 10:39:01 -327.877841 7.423935 BFGS: 229 10:39:02 -328.309423 7.407570 BFGS: 230 10:39:02 -328.721527 7.397738 BFGS: 231 10:39:03 -329.117122 7.381133 BFGS: 232 10:39:03 -329.499031 7.364477 BFGS: 233 10:39:04 -329.869278 7.348132 BFGS: 234 10:39:04 -330.229615 7.332247 BFGS: 235 10:39:05 -330.581488 7.317087 BFGS: 236 10:39:05 -330.926168 7.302739 BFGS: 237 10:39:06 -331.264713 7.289392 BFGS: 238 10:39:06 -331.598090 7.280144 BFGS: 239 10:39:07 -331.927116 7.268522 BFGS: 240 10:39:07 -332.252285 7.258753 BFGS: 241 10:39:08 -332.574538 7.256260 BFGS: 242 10:39:08 -332.894206 7.249373 BFGS: 243 10:39:09 -333.212379 7.247057 BFGS: 244 10:39:09 -333.529007 7.254437 BFGS: 245 10:39:09 -333.845479 7.249943 BFGS: 246 10:39:10 -334.160793 7.254044 BFGS: 247 10:39:10 -334.476468 7.251531 BFGS: 248 10:39:11 -334.791555 7.252705 BFGS: 249 10:39:11 -335.107676 7.257779 BFGS: 250 10:39:12 -335.425812 7.270658 BFGS: 251 10:39:12 -335.746255 7.270290 BFGS: 252 10:39:13 -336.066972 7.276231 BFGS: 253 10:39:13 -336.390736 7.276313 BFGS: 254 10:39:14 -336.714290 7.289133 BFGS: 255 10:39:14 -337.047389 7.264141 BFGS: 256 10:39:15 -337.378521 7.384956 BFGS: 257 10:39:15 -337.711519 7.506868 BFGS: 258 10:39:16 -338.046768 7.620641 BFGS: 259 10:39:16 -338.384954 7.731301 BFGS: 260 10:39:17 -338.726417 7.840541 BFGS: 261 10:39:17 -339.071405 7.948878 BFGS: 262 10:39:18 -339.420157 8.054839 BFGS: 263 10:39:18 -339.772932 8.161783 BFGS: 264 10:39:18 -340.129867 8.267827 BFGS: 265 10:39:19 -340.491313 8.370714 BFGS: 266 10:39:19 -340.857663 8.475106 BFGS: 267 10:39:20 -341.228811 8.578315 BFGS: 268 10:39:20 -341.605187 8.679206 BFGS: 269 10:39:21 -341.987243 8.780254 BFGS: 270 10:39:21 -342.374862 8.880043 BFGS: 271 10:39:22 -342.768393 8.978644 BFGS: 272 10:39:22 -343.168223 9.076049 BFGS: 273 10:39:23 -343.575195 9.171675 BFGS: 274 10:39:23 -343.989104 9.266220 BFGS: 275 10:39:24 -344.410342 9.359555 BFGS: 276 10:39:24 -344.839350 9.451610 BFGS: 277 10:39:25 -345.276610 9.542333 BFGS: 278 10:39:25 -345.722788 9.633763 BFGS: 279 10:39:26 -346.179112 9.721492 BFGS: 280 10:39:26 -346.645529 9.809177 BFGS: 281 10:39:27 -347.123231 9.894477 BFGS: 282 10:39:27 -347.612401 9.977937 BFGS: 283 10:39:28 -348.113956 10.059750 BFGS: 284 10:39:29 -348.628872 10.139948 BFGS: 285 10:39:29 -349.158216 10.218515 BFGS: 286 10:39:30 -349.703157 10.295420 BFGS: 287 10:39:30 -350.264980 10.370636 BFGS: 288 10:39:31 -350.845082 10.444140 BFGS: 289 10:39:31 -351.444977 10.515919 BFGS: 290 10:39:32 -352.066291 10.585978 BFGS: 291 10:39:32 -352.710744 10.654345 BFGS: 292 10:39:33 -353.380137 10.721075 BFGS: 293 10:39:33 -354.076319 10.786265 BFGS: 294 10:39:34 -354.801581 10.850059 BFGS: 295 10:39:34 -355.558783 10.913107 BFGS: 296 10:39:35 -356.348424 10.975022 BFGS: 297 10:39:35 -357.172085 11.036288 BFGS: 298 10:39:36 -358.031327 11.097357 BFGS: 299 10:39:36 -358.926804 11.158539 BFGS: 300 10:39:37 -359.859554 11.220789 BFGS: 301 10:39:37 -360.830065 11.284250 BFGS: 302 10:39:38 -361.838269 11.349579 BFGS: 303 10:39:38 -362.885152 11.414610 BFGS: 304 10:39:39 -363.971139 11.485707 BFGS: 305 10:39:39 -365.094925 11.571715 BFGS: 306 10:39:40 -366.257561 11.896448 BFGS: 307 10:39:40 -367.454512 12.230698 BFGS: 308 10:39:41 -368.684850 12.573034 BFGS: 309 10:39:41 -369.947752 12.922018 BFGS: 310 10:39:42 -371.242604 13.276314 BFGS: 311 10:39:42 -372.569081 13.634745 BFGS: 312 10:39:43 -373.927530 14.016999 BFGS: 313 10:39:43 -375.314941 14.378679 BFGS: 314 10:39:44 -376.735765 14.742824 BFGS: 315 10:39:44 -378.191427 15.119763 BFGS: 316 10:39:45 -379.683082 15.503188 BFGS: 317 10:39:45 -381.210357 15.869347 BFGS: 318 10:39:46 -382.779161 16.237656 BFGS: 319 10:39:46 -384.392496 16.624395 BFGS: 320 10:39:47 -386.049825 16.992810 BFGS: 321 10:39:47 -387.759084 17.364724 BFGS: 322 10:39:48 -389.523670 17.739034 BFGS: 323 10:39:48 -391.348485 18.112861 BFGS: 324 10:39:49 -393.241004 18.493110 BFGS: 325 10:39:49 -395.199986 18.886691 BFGS: 326 10:39:50 -397.225645 19.272048 BFGS: 327 10:39:50 -399.323776 19.653899 BFGS: 328 10:39:51 -401.497901 20.035766 BFGS: 329 10:39:51 -403.748917 20.416255 BFGS: 330 10:39:52 -406.076405 20.798391 BFGS: 331 10:39:52 -408.476914 21.170328 BFGS: 332 10:39:53 -410.947390 21.533501 BFGS: 333 10:39:53 -413.481346 21.884586 BFGS: 334 10:39:54 -416.069775 22.219427 BFGS: 335 10:39:54 -418.701677 22.538501 BFGS: 336 10:39:55 -421.366395 22.831574 BFGS: 337 10:39:56 -424.049335 23.088293 BFGS: 338 10:39:56 -426.726043 23.314974 BFGS: 339 10:39:57 -429.374355 23.492997 BFGS: 340 10:39:57 -431.987976 23.623965 BFGS: 341 10:39:58 -434.542202 23.708357 BFGS: 342 10:39:58 -436.768409 23.746257 BFGS: 343 10:39:59 -438.766727 23.752467 BFGS: 344 10:39:59 -440.643841 23.742504 BFGS: 345 10:40:00 -442.391013 23.705453 BFGS: 346 10:40:01 -444.058913 23.654489 BFGS: 347 10:40:01 -445.627537 23.586566 BFGS: 348 10:40:02 -447.120109 23.518619 BFGS: 349 10:40:02 -448.524649 23.433508 BFGS: 350 10:40:03 -449.867110 23.341318 BFGS: 351 10:40:03 -451.137234 23.247450 BFGS: 352 10:40:04 -452.345733 23.152289 BFGS: 353 10:40:04 -453.493275 23.072570 BFGS: 354 10:40:05 -454.575898 22.985891 BFGS: 355 10:40:05 -455.615479 22.901218 BFGS: 356 10:40:06 -456.602499 22.835223 BFGS: 357 10:40:07 -457.549479 22.771285 BFGS: 358 10:40:07 -458.447120 22.728015 BFGS: 359 10:40:08 -459.308244 22.682117 BFGS: 360 10:40:08 -460.142960 22.642140 BFGS: 361 10:40:09 -460.947952 22.612935 BFGS: 362 10:40:09 -461.728828 22.593013 BFGS: 363 10:40:10 -462.486915 22.582929 BFGS: 364 10:40:11 -463.225611 22.581887 BFGS: 365 10:40:11 -463.946648 22.589771 BFGS: 366 10:40:12 -464.652287 22.605946 BFGS: 367 10:40:12 -465.343971 22.630053 BFGS: 368 10:40:13 -466.023351 22.676515 BFGS: 369 10:40:13 -466.686230 22.725769 BFGS: 370 10:40:14 -467.340933 22.781296 BFGS: 371 10:40:14 -467.984567 22.832337 BFGS: 372 10:40:15 -468.619329 22.889782 BFGS: 373 10:40:16 -469.237161 22.957388 BFGS: 374 10:40:16 -469.854822 23.032795 BFGS: 375 10:40:17 -470.448722 23.111826 BFGS: 376 10:40:17 -471.048746 23.199524 BFGS: 377 10:40:18 -471.621408 23.286485 BFGS: 378 10:40:18 -472.201860 23.365837 BFGS: 379 10:40:19 -472.744593 23.462869 BFGS: 380 10:40:20 -473.286080 23.554714 BFGS: 381 10:40:20 -473.788185 23.671842 BFGS: 382 10:40:21 -474.261197 23.789317 BFGS: 383 10:40:21 -474.801237 23.906847 BFGS: 384 10:40:22 -475.320730 24.018157 BFGS: 385 10:40:22 -475.843467 24.125178 BFGS: 386 10:40:23 -476.344617 24.238433 BFGS: 387 10:40:24 -476.837178 24.359583 BFGS: 388 10:40:24 -477.300104 24.479462 BFGS: 389 10:40:25 -477.816078 24.578557 BFGS: 390 10:40:25 -478.273176 24.713254 BFGS: 391 10:40:26 -478.726766 24.832444 BFGS: 392 10:40:27 -479.183376 24.963335 BFGS: 393 10:40:27 -479.621878 25.094588 BFGS: 394 10:40:28 -480.059346 25.214554 BFGS: 395 10:40:28 -480.491406 25.336847 BFGS: 396 10:40:29 -480.939895 25.453314 BFGS: 397 10:40:29 -481.370830 25.576232 BFGS: 398 10:40:30 -481.807954 25.696403 BFGS: 399 10:40:31 -482.223048 25.822942 BFGS: 400 10:40:31 -482.917142 25.945408 BFGS: 401 10:40:32 -483.607563 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-651.175946 23.133433 BFGS: 524 10:41:59 -651.631113 22.301173 BFGS: 525 10:42:00 -652.059788 21.515917 BFGS: 526 10:42:01 -652.512948 20.681602 BFGS: 527 10:42:02 -652.935946 19.909240 BFGS: 528 10:42:03 -653.382885 19.101373 BFGS: 529 10:42:04 -653.809814 18.345175 BFGS: 530 10:42:05 -654.251674 17.578584 BFGS: 531 10:42:05 -654.683235 16.852691 BFGS: 532 10:42:06 -655.124086 16.135643 BFGS: 533 10:42:07 -655.561897 15.449458 BFGS: 534 10:42:08 -656.003942 14.820273 BFGS: 535 10:42:09 -656.454094 15.297501 BFGS: 536 10:42:10 -656.919730 15.762801 BFGS: 537 10:42:10 -657.417478 16.268652 BFGS: 538 10:42:11 -657.955113 16.758411 BFGS: 539 10:42:12 -658.540715 17.254006 BFGS: 540 10:42:13 -659.185311 17.719424 BFGS: 541 10:42:14 -659.896517 18.174747 BFGS: 542 10:42:15 -660.678380 18.590097 BFGS: 543 10:42:16 -661.539398 19.008792 BFGS: 544 10:42:16 -662.480888 19.360160 BFGS: 545 10:42:17 -663.510412 19.736677 BFGS: 546 10:42:18 -664.627024 20.047426 BFGS: 547 10:42:19 -665.835842 20.358620 BFGS: 548 10:42:20 -667.136761 20.632563 BFGS: 549 10:42:21 -668.533264 20.898833 BFGS: 550 10:42:22 -670.024115 21.123879 BFGS: 551 10:42:22 -671.611808 21.346263 BFGS: 552 10:42:23 -673.295086 21.537341 BFGS: 553 10:42:24 -675.075320 21.728132 BFGS: 554 10:42:25 -676.951477 21.878365 BFGS: 555 10:42:26 -678.924309 22.008753 BFGS: 556 10:42:27 -680.991559 22.143523 BFGS: 557 10:42:28 -683.151881 22.246983 BFGS: 558 10:42:29 -685.404660 22.332302 BFGS: 559 10:42:30 -687.748131 22.403897 BFGS: 560 10:42:30 -690.178923 22.451647 BFGS: 561 10:42:31 -692.694464 22.488378 BFGS: 562 10:42:32 -695.292641 22.505389 BFGS: 563 10:42:33 -697.972632 22.530293 BFGS: 564 10:42:34 -700.730484 22.519842 BFGS: 565 10:42:35 -703.562708 22.517164 BFGS: 566 10:42:36 -706.465131 22.478426 BFGS: 567 10:42:37 -709.435080 22.448938 BFGS: 568 10:42:37 -712.466172 22.385975 BFGS: 569 10:42:38 -715.558026 22.354549 BFGS: 570 10:42:39 -718.702497 22.246271 BFGS: 571 10:42:39 -721.899391 22.192061 BFGS: 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-801.876092 15.030710 BFGS: 597 10:43:01 -804.598580 15.029936 BFGS: 598 10:43:02 -807.254167 14.993398 BFGS: 599 10:43:03 -809.845251 14.935078 BFGS: 600 10:43:04 -812.366940 14.857780 BFGS: 601 10:43:05 -814.817948 14.744964 BFGS: 602 10:43:06 -817.196544 14.611885 BFGS: 603 10:43:06 -819.500655 14.453820 BFGS: 604 10:43:07 -821.729072 14.270740 BFGS: 605 10:43:08 -823.879944 14.062433 BFGS: 606 10:43:09 -825.952502 13.829335 BFGS: 607 10:43:10 -827.945292 13.566950 BFGS: 608 10:43:10 -829.858605 13.283158 BFGS: 609 10:43:11 -831.689790 13.356683 BFGS: 610 10:43:12 -833.440877 13.774815 BFGS: 611 10:43:13 -835.110469 14.195230 BFGS: 612 10:43:13 -836.700780 14.610882 BFGS: 613 10:43:14 -838.210140 15.020828 BFGS: 614 10:43:15 -839.640745 15.418964 BFGS: 615 10:43:16 -840.992689 15.807260 BFGS: 616 10:43:16 -842.266685 16.176605 BFGS: 617 10:43:17 -843.464431 16.527950 BFGS: 618 10:43:18 -844.586009 16.855443 BFGS: 619 10:43:19 -845.634904 17.160325 BFGS: 620 10:43:19 -846.610877 17.431249 BFGS: 621 10:43:20 -847.517132 17.671510 BFGS: 622 10:43:21 -848.354246 17.869105 BFGS: 623 10:43:22 -849.125545 18.034237 BFGS: 624 10:43:22 -849.830985 18.148917 BFGS: 625 10:43:23 -850.475565 18.227415 BFGS: 626 10:43:24 -851.058016 18.238464 BFGS: 627 10:43:25 -851.583133 18.205173 BFGS: 628 10:43:26 -852.051288 18.085289 BFGS: 629 10:43:27 -852.469770 17.923919 BFGS: 630 10:43:27 -852.839468 17.628541 BFGS: 631 10:43:28 -853.173472 17.320959 BFGS: 632 10:43:29 -853.473901 16.728173 BFGS: 633 10:43:30 -853.768356 16.246440 BFGS: 634 10:43:31 -854.060913 15.022892 BFGS: 635 10:43:31 -854.436417 14.032574 BFGS: 636 10:43:32 -854.878409 11.782947 BFGS: 637 10:43:33 -855.211299 11.098528 BFGS: 638 10:43:34 -855.524479 10.628418 BFGS: 639 10:43:35 -855.765483 10.530178 BFGS: 640 10:43:35 -855.930671 10.703943 BFGS: 641 10:43:36 -856.088933 11.020845 BFGS: 642 10:43:37 -856.563202 12.065860 BFGS: 643 10:43:38 -857.282524 13.553570 BFGS: 644 10:43:39 -858.336051 15.189869 BFGS: 645 10:43:40 -859.201009 15.831915 BFGS: 646 10:43:40 -860.195303 16.014324 BFGS: 647 10:43:41 -861.414558 15.803476 BFGS: 648 10:43:42 -862.876685 15.165861 BFGS: 649 10:43:43 -864.426089 14.103925 BFGS: 650 10:43:43 -865.940617 12.639442 BFGS: 651 10:43:44 -867.283762 10.867514 BFGS: 652 10:43:45 -868.357996 10.043155 BFGS: 653 10:43:46 -868.854725 9.847563 BFGS: 654 10:43:46 -869.201977 9.527649 BFGS: 655 10:43:47 -869.476827 9.185843 BFGS: 656 10:43:48 -869.771282 8.830183 BFGS: 657 10:43:49 -870.210571 8.386588 BFGS: 658 10:43:49 -870.902208 7.772202 BFGS: 659 10:43:50 -872.056931 6.599649 BFGS: 660 10:43:51 -872.843947 5.147392 BFGS: 661 10:43:52 -873.250689 3.576801 BFGS: 662 10:43:52 -873.400785 2.997962 BFGS: 663 10:43:53 -873.526521 2.473716 BFGS: 664 10:43:54 -873.568151 2.478777 BFGS: 665 10:43:54 -873.630723 2.578397 BFGS: 666 10:43:55 -873.840343 3.100789 BFGS: 667 10:43:56 -874.314693 5.294791 BFGS: 668 10:43:57 -874.751473 7.080106 BFGS: 669 10:43:58 -875.129103 9.112668 BFGS: 670 10:43:59 -875.895788 8.862446 BFGS: 671 10:43:59 -876.716435 7.494202 BFGS: 672 10:44:00 -877.508971 5.505454 BFGS: 673 10:44:01 -878.133882 3.084859 BFGS: 674 10:44:02 -878.315711 1.693824 BFGS: 675 10:44:03 -878.325116 1.339997 BFGS: 676 10:44:04 -878.358921 0.194846 BFGS: 677 10:44:05 -878.359847 0.088548 BFGS: 678 10:44:06 -878.359990 0.004790 BFGS: 679 10:44:07 -878.359992 0.003334 BFGS: 680 10:44:08 -878.359992 0.001055 BFGS: 681 10:44:09 -878.359992 0.000227 BFGS: 682 10:44:10 -878.359992 0.000036 BFGS: 683 10:44:11 -878.359992 0.000004 BFGS: 684 10:44:12 -878.359992 0.000000 BFGS: 685 10:44:13 -878.359992 0.000000 BFGS: 686 10:44:14 -878.359992 0.000000 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.