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 16:34:04 -158.449135 39.460439 BFGS: 1 16:34:04 -178.789185 20.357192 BFGS: 2 16:34:04 -191.107028 16.421669 BFGS: 3 16:34:04 -200.243646 14.942835 BFGS: 4 16:34:04 -208.206074 14.430337 BFGS: 5 16:34:04 -214.463698 12.905822 BFGS: 6 16:34:04 -221.131487 12.444093 BFGS: 7 16:34:04 -226.849162 12.031936 BFGS: 8 16:34:04 -232.357493 12.078120 BFGS: 9 16:34:04 -238.106493 12.374302 BFGS: 10 16:34:04 -243.980822 12.964812 BFGS: 11 16:34:04 -249.966232 13.294010 BFGS: 12 16:34:04 -255.679470 10.705592 BFGS: 13 16:34:04 -259.540383 7.950024 BFGS: 14 16:34:04 -262.022197 4.294194 BFGS: 15 16:34:04 -263.283548 3.617747 BFGS: 16 16:34:04 -264.377410 4.390147 BFGS: 17 16:34:04 -265.449945 5.369440 BFGS: 18 16:34:04 -266.547347 7.919389 BFGS: 19 16:34:04 -267.753422 10.634859 BFGS: 20 16:34:04 -269.134746 13.454218 BFGS: 21 16:34:04 -270.469949 16.369846 BFGS: 22 16:34:04 -270.564910 18.936717 BFGS: 23 16:34:04 -271.345824 16.392404 BFGS: 24 16:34:04 -271.716386 15.854563 BFGS: 25 16:34:04 -272.324844 14.167769 BFGS: 26 16:34:04 -272.671504 13.201355 BFGS: 27 16:34:04 -272.884715 12.651717 BFGS: 28 16:34:05 -273.060218 12.320393 BFGS: 29 16:34:05 -273.239674 12.059750 BFGS: 30 16:34:05 -273.431373 11.820715 BFGS: 31 16:34:05 -273.633960 11.591666 BFGS: 32 16:34:05 -273.844496 11.369294 BFGS: 33 16:34:05 -274.060281 11.153117 BFGS: 34 16:34:05 -274.279088 10.941409 BFGS: 35 16:34:05 -274.497206 10.734871 BFGS: 36 16:34:05 -274.712540 10.535391 BFGS: 37 16:34:05 -274.922726 10.343893 BFGS: 38 16:34:05 -275.126002 10.162206 BFGS: 39 16:34:05 -275.320525 9.990998 BFGS: 40 16:34:05 -275.505672 9.831371 BFGS: 41 16:34:05 -275.681181 9.684042 BFGS: 42 16:34:05 -275.847336 9.549277 BFGS: 43 16:34:05 -276.004868 9.426895 BFGS: 44 16:34:05 -276.154839 9.316295 BFGS: 45 16:34:05 -276.298493 9.216533 BFGS: 46 16:34:05 -276.437137 9.126432 BFGS: 47 16:34:05 -276.572030 9.044696 BFGS: 48 16:34:05 -276.704303 8.970009 BFGS: 49 16:34:05 -276.834915 8.901115 BFGS: 50 16:34:05 -276.964640 8.836868 BFGS: 51 16:34:05 -277.094069 8.776254 BFGS: 52 16:34:06 -277.223913 8.718401 BFGS: 53 16:34:06 -277.353354 8.662444 BFGS: 54 16:34:06 -277.483486 8.607168 BFGS: 55 16:34:06 -277.614439 8.552908 BFGS: 56 16:34:06 -277.746268 8.499298 BFGS: 57 16:34:06 -277.878987 8.445972 BFGS: 58 16:34:06 -278.012584 8.392628 BFGS: 59 16:34:06 -278.147047 8.338399 BFGS: 60 16:34:06 -278.282072 8.283833 BFGS: 61 16:34:06 -278.417899 8.228880 BFGS: 62 16:34:06 -278.554525 8.173370 BFGS: 63 16:34:06 -278.691739 8.117066 BFGS: 64 16:34:06 -278.829584 8.059710 BFGS: 65 16:34:06 -278.968012 8.001435 BFGS: 66 16:34:06 -279.106971 7.942212 BFGS: 67 16:34:07 -279.246413 7.882004 BFGS: 68 16:34:07 -279.386291 7.820785 BFGS: 69 16:34:07 -279.526563 7.758541 BFGS: 70 16:34:07 -279.667188 7.695260 BFGS: 71 16:34:07 -279.808126 7.630941 BFGS: 72 16:34:07 -279.949343 7.565586 BFGS: 73 16:34:07 -280.090803 7.499203 BFGS: 74 16:34:07 -280.232473 7.431800 BFGS: 75 16:34:07 -280.374324 7.363391 BFGS: 76 16:34:07 -280.516375 7.292079 BFGS: 77 16:34:07 -280.658280 7.222111 BFGS: 78 16:34:07 -280.800313 7.150503 BFGS: 79 16:34:07 -280.942454 7.077981 BFGS: 80 16:34:07 -281.084720 7.003583 BFGS: 81 16:34:07 -281.226569 6.928424 BFGS: 82 16:34:07 -281.368522 6.852943 BFGS: 83 16:34:07 -281.510535 6.776745 BFGS: 84 16:34:07 -281.652575 6.699816 BFGS: 85 16:34:07 -281.794612 6.622166 BFGS: 86 16:34:07 -281.936618 6.543808 BFGS: 87 16:34:07 -282.078566 6.464756 BFGS: 88 16:34:07 -282.220578 6.385027 BFGS: 89 16:34:07 -282.361611 6.304677 BFGS: 90 16:34:07 -282.502587 6.223087 BFGS: 91 16:34:08 -282.643485 6.140972 BFGS: 92 16:34:08 -282.784280 6.058348 BFGS: 93 16:34:08 -282.925123 5.978004 BFGS: 94 16:34:08 -283.065175 5.893953 BFGS: 95 16:34:08 -283.205158 5.809428 BFGS: 96 16:34:08 -283.345044 5.724506 BFGS: 97 16:34:08 -283.484806 5.639190 BFGS: 98 16:34:08 -283.624422 5.553487 BFGS: 99 16:34:08 -283.763869 5.467403 BFGS: 100 16:34:08 -283.903129 5.380478 BFGS: 101 16:34:08 -284.042249 5.293813 BFGS: 102 16:34:08 -284.181141 5.206628 BFGS: 103 16:34:08 -284.319796 5.119146 BFGS: 104 16:34:08 -284.458215 5.032423 BFGS: 105 16:34:08 -284.595561 4.943839 BFGS: 106 16:34:08 -284.732726 4.919848 BFGS: 107 16:34:08 -284.869691 4.921746 BFGS: 108 16:34:08 -285.006640 4.923990 BFGS: 109 16:34:08 -285.139303 4.928763 BFGS: 110 16:34:08 -285.272897 4.934194 BFGS: 111 16:34:08 -285.405083 4.938622 BFGS: 112 16:34:08 -285.537377 4.942662 BFGS: 113 16:34:08 -285.669727 4.948816 BFGS: 114 16:34:08 -285.801357 4.952804 BFGS: 115 16:34:08 -285.932703 4.957034 BFGS: 116 16:34:08 -286.063903 4.969938 BFGS: 117 16:34:09 -286.193613 4.975163 BFGS: 118 16:34:09 -286.323799 4.979382 BFGS: 119 16:34:09 -286.453838 4.984107 BFGS: 120 16:34:09 -286.583115 4.989224 BFGS: 121 16:34:09 -286.712284 4.994283 BFGS: 122 16:34:09 -286.841200 4.999488 BFGS: 123 16:34:09 -286.969813 5.004835 BFGS: 124 16:34:09 -287.098079 5.010350 BFGS: 125 16:34:09 -287.225967 5.016050 BFGS: 126 16:34:09 -287.353457 5.021950 BFGS: 127 16:34:09 -287.480533 5.028062 BFGS: 128 16:34:09 -287.607184 5.034400 BFGS: 129 16:34:09 -287.733403 5.040973 BFGS: 130 16:34:09 -287.859186 5.047792 BFGS: 131 16:34:09 -287.984531 5.054867 BFGS: 132 16:34:09 -288.109497 5.064793 BFGS: 133 16:34:09 -288.233619 5.073536 BFGS: 134 16:34:09 -288.357354 5.081628 BFGS: 135 16:34:09 -288.481211 5.092198 BFGS: 136 16:34:09 -288.604302 5.101082 BFGS: 137 16:34:09 -288.727156 5.112402 BFGS: 138 16:34:09 -288.850430 5.121460 BFGS: 139 16:34:09 -288.973147 5.130978 BFGS: 140 16:34:09 -289.095424 5.140863 BFGS: 141 16:34:10 -289.217502 5.151264 BFGS: 142 16:34:10 -289.341069 5.161497 BFGS: 143 16:34:10 -289.467204 5.170337 BFGS: 144 16:34:10 -289.592958 5.179825 BFGS: 145 16:34:10 -289.719909 5.188843 BFGS: 146 16:34:10 -289.846528 5.198472 BFGS: 147 16:34:10 -289.973089 5.208314 BFGS: 148 16:34:10 -290.099682 5.218448 BFGS: 149 16:34:10 -290.226445 5.228782 BFGS: 150 16:34:10 -290.353476 5.239300 BFGS: 151 16:34:10 -290.480878 5.249965 BFGS: 152 16:34:10 -290.608744 5.260752 BFGS: 153 16:34:10 -290.737658 5.272321 BFGS: 154 16:34:10 -290.869051 5.282350 BFGS: 155 16:34:10 -291.000772 5.292942 BFGS: 156 16:34:10 -291.133176 5.303481 BFGS: 157 16:34:10 -291.266311 5.314200 BFGS: 158 16:34:10 -291.400345 5.324957 BFGS: 159 16:34:10 -291.535378 5.335790 BFGS: 160 16:34:10 -291.671535 5.346656 BFGS: 161 16:34:10 -291.808926 5.357554 BFGS: 162 16:34:10 -291.947670 5.368468 BFGS: 163 16:34:10 -292.087881 5.379389 BFGS: 164 16:34:10 -292.229681 5.390309 BFGS: 165 16:34:10 -292.373194 5.401684 BFGS: 166 16:34:10 -292.519749 5.412168 BFGS: 167 16:34:10 -292.668130 5.422759 BFGS: 168 16:34:10 -292.818545 5.433334 BFGS: 169 16:34:11 -292.971152 5.443944 BFGS: 170 16:34:11 -293.126137 5.454549 BFGS: 171 16:34:11 -293.283682 5.465163 BFGS: 172 16:34:11 -293.443984 5.475774 BFGS: 173 16:34:11 -293.607249 5.486386 BFGS: 174 16:34:11 -293.773701 5.496997 BFGS: 175 16:34:11 -293.943579 5.507610 BFGS: 176 16:34:11 -294.117145 5.518228 BFGS: 177 16:34:11 -294.294964 5.531818 BFGS: 178 16:34:11 -294.477555 5.542094 BFGS: 179 16:34:11 -294.664771 5.552467 BFGS: 180 16:34:11 -294.856998 5.562917 BFGS: 181 16:34:11 -295.054660 5.573452 BFGS: 182 16:34:11 -295.258237 5.584070 BFGS: 183 16:34:11 -295.468259 5.594775 BFGS: 184 16:34:11 -295.685326 5.605570 BFGS: 185 16:34:11 -295.910108 5.616460 BFGS: 186 16:34:11 -296.143361 5.627447 BFGS: 187 16:34:11 -296.385935 5.638532 BFGS: 188 16:34:11 -296.638788 5.649712 BFGS: 189 16:34:11 -296.902998 5.660980 BFGS: 190 16:34:11 -297.179773 5.672320 BFGS: 191 16:34:11 -297.470548 5.685938 BFGS: 192 16:34:11 -297.777023 5.697125 BFGS: 193 16:34:11 -298.100587 5.708469 BFGS: 194 16:34:11 -298.443092 5.719638 BFGS: 195 16:34:11 -298.806745 5.731431 BFGS: 196 16:34:12 -299.193117 5.744823 BFGS: 197 16:34:12 -299.605550 5.754867 BFGS: 198 16:34:12 -300.046227 5.764461 BFGS: 199 16:34:12 -300.517819 5.776021 BFGS: 200 16:34:12 -301.023345 5.791293 BFGS: 201 16:34:12 -301.566224 5.799334 BFGS: 202 16:34:12 -302.148411 5.805135 BFGS: 203 16:34:12 -302.775751 5.814357 BFGS: 204 16:34:12 -303.446776 5.816798 BFGS: 205 16:34:12 -304.169851 5.818354 BFGS: 206 16:34:12 -304.946390 5.822589 BFGS: 207 16:34:12 -305.780367 5.952578 BFGS: 208 16:34:12 -306.671646 6.091443 BFGS: 209 16:34:12 -307.627900 6.230160 BFGS: 210 16:34:12 -308.653428 6.376117 BFGS: 211 16:34:12 -309.751517 6.531722 BFGS: 212 16:34:12 -310.922864 6.690211 BFGS: 213 16:34:12 -312.173905 6.852020 BFGS: 214 16:34:12 -313.506277 7.014453 BFGS: 215 16:34:12 -314.923208 7.177863 BFGS: 216 16:34:12 -316.421138 7.325419 BFGS: 217 16:34:12 -317.999309 7.460856 BFGS: 218 16:34:12 -319.620714 7.551590 BFGS: 219 16:34:12 -321.202243 7.590231 BFGS: 220 16:34:12 -322.556560 7.583116 BFGS: 221 16:34:12 -323.631875 7.555635 BFGS: 222 16:34:12 -324.495113 7.527699 BFGS: 223 16:34:12 -325.219478 7.506802 BFGS: 224 16:34:12 -325.850621 7.487828 BFGS: 225 16:34:12 -326.418270 7.470786 BFGS: 226 16:34:12 -326.938601 7.455291 BFGS: 227 16:34:12 -327.422755 7.439604 BFGS: 228 16:34:13 -327.877841 7.423935 BFGS: 229 16:34:13 -328.309423 7.407570 BFGS: 230 16:34:13 -328.721527 7.397738 BFGS: 231 16:34:13 -329.117122 7.381133 BFGS: 232 16:34:13 -329.499031 7.364477 BFGS: 233 16:34:13 -329.869278 7.348132 BFGS: 234 16:34:13 -330.229615 7.332247 BFGS: 235 16:34:13 -330.581488 7.317087 BFGS: 236 16:34:13 -330.926168 7.302739 BFGS: 237 16:34:13 -331.264713 7.289392 BFGS: 238 16:34:13 -331.598090 7.280144 BFGS: 239 16:34:13 -331.927116 7.268522 BFGS: 240 16:34:13 -332.252285 7.258753 BFGS: 241 16:34:14 -332.574538 7.256260 BFGS: 242 16:34:14 -332.894206 7.249373 BFGS: 243 16:34:14 -333.212379 7.247057 BFGS: 244 16:34:14 -333.529007 7.254437 BFGS: 245 16:34:14 -333.845479 7.249943 BFGS: 246 16:34:14 -334.160793 7.254044 BFGS: 247 16:34:14 -334.476468 7.251531 BFGS: 248 16:34:14 -334.791555 7.252705 BFGS: 249 16:34:14 -335.107676 7.257779 BFGS: 250 16:34:14 -335.425812 7.270658 BFGS: 251 16:34:15 -335.746255 7.270290 BFGS: 252 16:34:15 -336.066972 7.276231 BFGS: 253 16:34:15 -336.390736 7.276313 BFGS: 254 16:34:15 -336.714290 7.289133 BFGS: 255 16:34:15 -337.047389 7.264141 BFGS: 256 16:34:15 -337.378521 7.384956 BFGS: 257 16:34:15 -337.711519 7.506868 BFGS: 258 16:34:15 -338.046768 7.620641 BFGS: 259 16:34:15 -338.384954 7.731301 BFGS: 260 16:34:15 -338.726417 7.840541 BFGS: 261 16:34:15 -339.071405 7.948878 BFGS: 262 16:34:15 -339.420157 8.054839 BFGS: 263 16:34:15 -339.772932 8.161783 BFGS: 264 16:34:16 -340.129867 8.267827 BFGS: 265 16:34:16 -340.491313 8.370714 BFGS: 266 16:34:16 -340.857663 8.475106 BFGS: 267 16:34:16 -341.228811 8.578315 BFGS: 268 16:34:16 -341.605187 8.679206 BFGS: 269 16:34:16 -341.987243 8.780254 BFGS: 270 16:34:16 -342.374862 8.880043 BFGS: 271 16:34:16 -342.768393 8.978644 BFGS: 272 16:34:16 -343.168223 9.076049 BFGS: 273 16:34:16 -343.575195 9.171675 BFGS: 274 16:34:16 -343.989104 9.266220 BFGS: 275 16:34:16 -344.410342 9.359555 BFGS: 276 16:34:16 -344.839350 9.451610 BFGS: 277 16:34:16 -345.276610 9.542334 BFGS: 278 16:34:16 -345.722788 9.633763 BFGS: 279 16:34:16 -346.179111 9.721492 BFGS: 280 16:34:16 -346.645529 9.809177 BFGS: 281 16:34:16 -347.123231 9.894477 BFGS: 282 16:34:17 -347.612401 9.977937 BFGS: 283 16:34:17 -348.113956 10.059750 BFGS: 284 16:34:17 -348.628872 10.139948 BFGS: 285 16:34:17 -349.158215 10.218515 BFGS: 286 16:34:17 -349.703157 10.295420 BFGS: 287 16:34:17 -350.264980 10.370636 BFGS: 288 16:34:17 -350.845082 10.444140 BFGS: 289 16:34:17 -351.444977 10.515919 BFGS: 290 16:34:17 -352.066291 10.585978 BFGS: 291 16:34:17 -352.710744 10.654345 BFGS: 292 16:34:17 -353.380137 10.721075 BFGS: 293 16:34:17 -354.076319 10.786265 BFGS: 294 16:34:17 -354.801581 10.850059 BFGS: 295 16:34:17 -355.558783 10.913107 BFGS: 296 16:34:17 -356.348424 10.975022 BFGS: 297 16:34:17 -357.172085 11.036288 BFGS: 298 16:34:17 -358.031327 11.097357 BFGS: 299 16:34:17 -358.926804 11.158539 BFGS: 300 16:34:17 -359.859554 11.220789 BFGS: 301 16:34:17 -360.830065 11.284250 BFGS: 302 16:34:17 -361.838269 11.349579 BFGS: 303 16:34:17 -362.885152 11.414610 BFGS: 304 16:34:17 -363.971139 11.485707 BFGS: 305 16:34:17 -365.094925 11.571715 BFGS: 306 16:34:18 -366.257561 11.896448 BFGS: 307 16:34:18 -367.454512 12.230698 BFGS: 308 16:34:18 -368.684850 12.573034 BFGS: 309 16:34:18 -369.947752 12.922018 BFGS: 310 16:34:18 -371.242604 13.276314 BFGS: 311 16:34:18 -372.569081 13.634745 BFGS: 312 16:34:18 -373.927530 14.016999 BFGS: 313 16:34:18 -375.314941 14.378679 BFGS: 314 16:34:18 -376.735765 14.742824 BFGS: 315 16:34:18 -378.191427 15.119763 BFGS: 316 16:34:18 -379.683082 15.503188 BFGS: 317 16:34:18 -381.210357 15.869347 BFGS: 318 16:34:18 -382.779161 16.237656 BFGS: 319 16:34:18 -384.392496 16.624395 BFGS: 320 16:34:18 -386.049825 16.992810 BFGS: 321 16:34:18 -387.759084 17.364725 BFGS: 322 16:34:18 -389.523670 17.739034 BFGS: 323 16:34:18 -391.348485 18.112861 BFGS: 324 16:34:18 -393.241004 18.493110 BFGS: 325 16:34:18 -395.199986 18.886691 BFGS: 326 16:34:18 -397.225645 19.272048 BFGS: 327 16:34:18 -399.323776 19.653899 BFGS: 328 16:34:18 -401.497901 20.035767 BFGS: 329 16:34:19 -403.748917 20.416255 BFGS: 330 16:34:19 -406.076405 20.798391 BFGS: 331 16:34:19 -408.476914 21.170328 BFGS: 332 16:34:19 -410.947390 21.533501 BFGS: 333 16:34:19 -413.481346 21.884586 BFGS: 334 16:34:19 -416.069775 22.219427 BFGS: 335 16:34:19 -418.701677 22.538501 BFGS: 336 16:34:19 -421.366395 22.831574 BFGS: 337 16:34:19 -424.049335 23.088293 BFGS: 338 16:34:19 -426.726043 23.314974 BFGS: 339 16:34:19 -429.374355 23.492997 BFGS: 340 16:34:19 -431.987976 23.623965 BFGS: 341 16:34:19 -434.542202 23.708357 BFGS: 342 16:34:19 -436.768447 23.746256 BFGS: 343 16:34:20 -438.766789 23.752464 BFGS: 344 16:34:20 -440.643921 23.742499 BFGS: 345 16:34:20 -442.391115 23.705445 BFGS: 346 16:34:20 -444.059027 23.654476 BFGS: 347 16:34:20 -445.627667 23.586549 BFGS: 348 16:34:20 -447.120249 23.518597 BFGS: 349 16:34:20 -448.524803 23.433480 BFGS: 350 16:34:20 -449.867271 23.341284 BFGS: 351 16:34:20 -451.137405 23.247411 BFGS: 352 16:34:20 -452.345911 23.152244 BFGS: 353 16:34:21 -453.493461 23.072519 BFGS: 354 16:34:21 -454.576090 22.985834 BFGS: 355 16:34:21 -455.615674 22.901156 BFGS: 356 16:34:21 -456.602699 22.835155 BFGS: 357 16:34:21 -457.549680 22.771213 BFGS: 358 16:34:21 -458.447326 22.727937 BFGS: 359 16:34:21 -459.308451 22.682035 BFGS: 360 16:34:22 -460.143168 22.642055 BFGS: 361 16:34:22 -460.948160 22.612847 BFGS: 362 16:34:22 -461.729036 22.592923 BFGS: 363 16:34:22 -462.487123 22.582836 BFGS: 364 16:34:22 -463.225819 22.581794 BFGS: 365 16:34:22 -463.946857 22.589677 BFGS: 366 16:34:22 -464.652495 22.605850 BFGS: 367 16:34:23 -465.344179 22.629957 BFGS: 368 16:34:23 -466.023559 22.676418 BFGS: 369 16:34:23 -466.686440 22.725672 BFGS: 370 16:34:23 -467.341144 22.781199 BFGS: 371 16:34:23 -467.984780 22.832239 BFGS: 372 16:34:23 -468.619542 22.889686 BFGS: 373 16:34:23 -469.237378 22.957290 BFGS: 374 16:34:24 -469.855038 23.032699 BFGS: 375 16:34:24 -470.448945 23.111729 BFGS: 376 16:34:24 -471.048956 23.199436 BFGS: 377 16:34:24 -471.621625 23.286396 BFGS: 378 16:34:24 -472.202037 23.365770 BFGS: 379 16:34:25 -472.744765 23.462805 BFGS: 380 16:34:25 -473.286204 23.554671 BFGS: 381 16:34:25 -473.788267 23.671815 BFGS: 382 16:34:25 -474.261244 23.789308 BFGS: 383 16:34:25 -474.801658 23.906800 BFGS: 384 16:34:25 -475.322048 24.018030 BFGS: 385 16:34:25 -475.846118 24.124957 BFGS: 386 16:34:26 -476.349222 24.238018 BFGS: 387 16:34:26 -476.844177 24.359002 BFGS: 388 16:34:26 -477.308645 24.478925 BFGS: 389 16:34:26 -477.818666 24.579922 BFGS: 390 16:34:26 -478.273300 24.715057 BFGS: 391 16:34:26 -478.722584 24.835001 BFGS: 392 16:34:26 -479.174721 24.966345 BFGS: 393 16:34:26 -479.607874 25.098269 BFGS: 394 16:34:26 -480.040577 25.218792 BFGS: 395 16:34:26 -480.472420 25.340580 BFGS: 396 16:34:26 -480.921077 25.457058 BFGS: 397 16:34:26 -481.355932 25.579603 BFGS: 398 16:34:26 -481.800758 25.699285 BFGS: 399 16:34:26 -482.242249 25.820634 BFGS: 400 16:34:26 -482.693945 25.944772 BFGS: 401 16:34:26 -483.157299 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-519.589352 31.436324 BFGS: 451 16:34:32 -520.619496 31.452098 BFGS: 452 16:34:32 -521.649690 31.406876 BFGS: 453 16:34:32 -522.679071 31.332543 BFGS: 454 16:34:32 -523.706244 31.230395 BFGS: 455 16:34:33 -524.729641 31.108519 BFGS: 456 16:34:33 -525.746630 30.921141 BFGS: 457 16:34:33 -526.756997 30.705558 BFGS: 458 16:34:33 -527.755888 30.421637 BFGS: 459 16:34:33 -528.742643 30.098785 BFGS: 460 16:34:33 -529.712956 29.696129 BFGS: 461 16:34:33 -530.665058 29.223810 BFGS: 462 16:34:33 -531.595518 28.685834 BFGS: 463 16:34:33 -532.501035 28.058104 BFGS: 464 16:34:33 -533.378476 27.332254 BFGS: 465 16:34:33 -534.225663 26.507011 BFGS: 466 16:34:33 -535.040166 25.572436 BFGS: 467 16:34:33 -535.821863 24.524270 BFGS: 468 16:34:33 -536.571377 23.339970 BFGS: 469 16:34:33 -537.295274 22.021778 BFGS: 470 16:34:33 -538.000266 20.552407 BFGS: 471 16:34:33 -538.708071 18.952554 BFGS: 472 16:34:33 -539.431519 17.204032 BFGS: 473 16:34:33 -540.224395 15.464297 BFGS: 474 16:34:34 -541.063054 15.263868 BFGS: 475 16:34:34 -542.058570 14.899898 BFGS: 476 16:34:34 -543.104020 14.601914 BFGS: 477 16:34:34 -544.354576 14.511192 BFGS: 478 16:34:34 -545.775454 15.192415 BFGS: 479 16:34:34 -547.370945 15.875814 BFGS: 480 16:34:34 -549.110926 16.541507 BFGS: 481 16:34:34 -550.975249 17.178578 BFGS: 482 16:34:34 -552.938183 17.778130 BFGS: 483 16:34:34 -554.978251 18.320538 BFGS: 484 16:34:34 -557.087346 18.798744 BFGS: 485 16:34:34 -559.254493 19.213203 BFGS: 486 16:34:34 -561.348891 19.529931 BFGS: 487 16:34:35 -563.313799 19.761719 BFGS: 488 16:34:35 -565.167781 19.937462 BFGS: 489 16:34:35 -566.942174 20.078648 BFGS: 490 16:34:35 -568.679065 20.204629 BFGS: 491 16:34:35 -570.420486 20.305751 BFGS: 492 16:34:35 -572.196808 20.346233 BFGS: 493 16:34:35 -574.008468 20.276697 BFGS: 494 16:34:35 -575.834563 20.049051 BFGS: 495 16:34:35 -577.625610 19.655629 BFGS: 496 16:34:35 -579.346928 19.091504 BFGS: 497 16:34:36 -580.968811 18.393292 BFGS: 498 16:34:36 -582.497342 17.569376 BFGS: 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-610.884232 18.303345 BFGS: 524 16:34:39 -611.950039 19.042407 BFGS: 525 16:34:39 -613.022984 19.744741 BFGS: 526 16:34:39 -614.099576 20.411560 BFGS: 527 16:34:39 -615.176427 21.034101 BFGS: 528 16:34:39 -616.248139 21.610495 BFGS: 529 16:34:39 -617.308902 22.130533 BFGS: 530 16:34:40 -618.348025 22.586775 BFGS: 531 16:34:40 -619.355132 22.972329 BFGS: 532 16:34:40 -620.317193 23.276109 BFGS: 533 16:34:40 -621.219033 23.479280 BFGS: 534 16:34:40 -622.045234 23.563567 BFGS: 535 16:34:40 -622.785206 23.500385 BFGS: 536 16:34:40 -623.457291 23.234546 BFGS: 537 16:34:40 -624.212335 22.631757 BFGS: 538 16:34:40 -625.190319 21.891801 BFGS: 539 16:34:41 -626.096108 21.464628 BFGS: 540 16:34:41 -626.918108 21.226395 BFGS: 541 16:34:41 -627.698754 21.088662 BFGS: 542 16:34:41 -628.449747 21.020274 BFGS: 543 16:34:41 -629.176754 21.003382 BFGS: 544 16:34:41 -629.883970 21.038477 BFGS: 545 16:34:41 -630.573149 21.133034 BFGS: 546 16:34:41 -631.246466 21.299866 BFGS: 547 16:34:41 -631.907721 21.560926 BFGS: 548 16:34:41 -632.564636 21.956073 BFGS: 549 16:34:41 -633.235259 22.539967 BFGS: 550 16:34:41 -633.979811 23.517885 BFGS: 551 16:34:42 -634.568676 23.647840 BFGS: 552 16:34:42 -635.772872 23.179982 BFGS: 553 16:34:42 -636.767154 22.506675 BFGS: 554 16:34:42 -637.802237 21.711680 BFGS: 555 16:34:42 -638.930680 20.800283 BFGS: 556 16:34:42 -640.185304 19.715393 BFGS: 557 16:34:42 -641.586574 18.388879 BFGS: 558 16:34:42 -643.159491 16.705103 BFGS: 559 16:34:42 -644.798691 14.641382 BFGS: 560 16:34:42 -646.288792 12.330794 BFGS: 561 16:34:42 -647.626109 12.764292 BFGS: 562 16:34:42 -648.851269 12.472090 BFGS: 563 16:34:42 -649.768936 11.229614 BFGS: 564 16:34:42 -650.450962 9.877320 BFGS: 565 16:34:42 -651.046426 8.476354 BFGS: 566 16:34:43 -651.550569 6.923934 BFGS: 567 16:34:43 -651.960212 6.680371 BFGS: 568 16:34:43 -652.264431 6.558525 BFGS: 569 16:34:43 -652.432089 6.364214 BFGS: 570 16:34:43 -652.477262 6.340786 BFGS: 571 16:34:43 -652.560971 6.356266 BFGS: 572 16:34:43 -652.576867 6.439629 BFGS: 573 16:34:43 -652.593701 6.612602 BFGS: 574 16:34:43 -652.596218 6.646373 BFGS: 575 16:34:43 -652.602085 6.724166 BFGS: 576 16:34:43 -652.606232 6.758886 BFGS: 577 16:34:43 -652.627057 6.868551 BFGS: 578 16:34:43 -652.670871 7.016488 BFGS: 579 16:34:43 -652.794550 7.282957 BFGS: 580 16:34:43 -653.108428 7.721447 BFGS: 581 16:34:43 -653.656294 8.186966 BFGS: 582 16:34:43 -654.225677 8.506638 BFGS: 583 16:34:43 -654.824677 8.758988 BFGS: 584 16:34:44 -655.446682 8.973040 BFGS: 585 16:34:44 -656.085739 9.168995 BFGS: 586 16:34:44 -656.735078 9.343517 BFGS: 587 16:34:44 -657.389651 9.512350 BFGS: 588 16:34:44 -658.059060 9.671634 BFGS: 589 16:34:44 -658.740986 9.825180 BFGS: 590 16:34:44 -659.438033 9.969754 BFGS: 591 16:34:44 -660.148590 10.103081 BFGS: 592 16:34:44 -660.872404 10.226947 BFGS: 593 16:34:45 -661.608389 10.343082 BFGS: 594 16:34:45 -662.357204 10.446450 BFGS: 595 16:34:45 -663.114539 10.539568 BFGS: 596 16:34:45 -663.879741 10.623309 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-682.615930 9.544615 BFGS: 622 16:34:49 -683.263633 9.376255 BFGS: 623 16:34:49 -683.909266 9.209881 BFGS: 624 16:34:49 -684.531897 9.019057 BFGS: 625 16:34:49 -685.148071 8.830657 BFGS: 626 16:34:50 -685.741303 8.631150 BFGS: 627 16:34:50 -686.323477 8.426022 BFGS: 628 16:34:50 -686.883451 8.201164 BFGS: 629 16:34:50 -687.430859 7.972175 BFGS: 630 16:34:50 -687.955731 7.732955 BFGS: 631 16:34:51 -688.466019 7.487468 BFGS: 632 16:34:51 -688.953032 7.222135 BFGS: 633 16:34:51 -689.423275 6.957018 BFGS: 634 16:34:51 -689.866524 6.674065 BFGS: 635 16:34:51 -690.293504 6.429168 BFGS: 636 16:34:52 -690.691376 6.339678 BFGS: 637 16:34:52 -691.071377 6.087349 BFGS: 638 16:34:52 -691.421313 6.008843 BFGS: 639 16:34:52 -691.752879 5.738002 BFGS: 640 16:34:52 -692.053362 5.670553 BFGS: 641 16:34:53 -692.333811 5.404842 BFGS: 642 16:34:53 -692.585686 5.320334 BFGS: 643 16:34:53 -692.815736 5.074623 BFGS: 644 16:34:53 -693.019687 4.982362 BFGS: 645 16:34:53 -693.204287 4.755164 BFGS: 646 16:34:54 -693.368274 4.657993 BFGS: 647 16:34:54 -693.520682 4.447006 BFGS: 648 16:34:54 -693.666070 4.343554 BFGS: 649 16:34:54 -693.818572 4.130245 BFGS: 650 16:34:54 -693.990749 4.002817 BFGS: 651 16:34:55 -694.204211 3.759524 BFGS: 652 16:34:55 -694.476294 3.519624 BFGS: 653 16:34:55 -694.839844 3.078396 BFGS: 654 16:34:55 -695.323366 2.338270 BFGS: 655 16:34:55 -695.816824 1.860313 BFGS: 656 16:34:56 -696.252811 2.103579 BFGS: 657 16:34:56 -696.453059 1.752970 BFGS: 658 16:34:56 -696.618135 1.369216 BFGS: 659 16:34:56 -696.744740 0.976124 BFGS: 660 16:34:57 -696.827864 0.605329 BFGS: 661 16:34:57 -696.870130 0.225794 BFGS: 662 16:34:57 -696.876321 0.092273 BFGS: 663 16:34:57 -696.876414 0.032440 BFGS: 664 16:34:57 -696.876442 0.015409 BFGS: 665 16:34:57 -696.876449 0.001209 BFGS: 666 16:34:57 -696.876450 0.000524 BFGS: 667 16:34:57 -696.876450 0.000070 BFGS: 668 16:34:57 -696.876450 0.000004 BFGS: 669 16:34:57 -696.876450 0.000001 BFGS: 670 16:34:57 -696.876450 0.000000 BFGS: 671 16:34:58 -696.876450 0.000000 BFGS: 672 16:34:58 -696.876450 0.000000 BFGS: 673 16:34:58 -696.876450 0.000000 Minimization converged after 673 steps. Maximum force component: 1.1011612936611233e-08 eV/Angstrom Maximum stress component: 5.080374698470961e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 7.25367786e-01] [1.00000000e+00 5.00000000e-01 5.87011195e-02] [5.00000000e-01 5.00000000e-01 3.92034453e-01] [1.00000000e+00 5.00000000e-01 6.07965547e-01] [5.00000000e-01 9.75915873e-33 2.74632214e-01] [5.00000000e-01 5.00000000e-01 9.41298880e-01] [9.00496100e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 9.00496100e-01 8.33333333e-01] [9.95038999e-02 9.95038999e-02 1.66666667e-01] [9.95038999e-02 3.81793899e-32 5.00000000e-01] [1.00000000e+00 9.95038999e-02 8.33333333e-01] [9.00496100e-01 9.00496100e-01 1.66666667e-01] [8.65858539e-01 7.31717078e-01 0.00000000e+00] [2.68282922e-01 1.34141461e-01 3.33333333e-01] [8.65858539e-01 1.34141461e-01 6.66666667e-01] [1.34141461e-01 2.68282922e-01 1.67629048e-31] [7.31717078e-01 8.65858539e-01 3.33333333e-01] [1.34141461e-01 8.65858539e-01 6.66666667e-01] [5.57827205e-01 1.15654409e-01 5.00000000e-01] [8.84345591e-01 4.42172795e-01 8.33333333e-01] [5.57827205e-01 4.42172795e-01 1.66666667e-01] [4.42172795e-01 8.84345591e-01 5.00000000e-01] [1.15654409e-01 5.57827205e-01 8.33333333e-01] [4.42172795e-01 5.57827205e-01 1.66666667e-01] [6.26886824e-01 8.10673971e-01 6.40232197e-01] [1.89326029e-01 8.16212853e-01 9.73565530e-01] [1.83787147e-01 3.73113176e-01 3.06898863e-01] [3.73113176e-01 1.89326029e-01 6.40232197e-01] [8.10673971e-01 1.83787147e-01 9.73565530e-01] [8.16212853e-01 6.26886824e-01 3.06898863e-01] [8.10673971e-01 6.26886824e-01 6.93101137e-01] [8.16212853e-01 1.89326029e-01 3.59767803e-01] [3.73113176e-01 1.83787147e-01 2.64344700e-02] [1.89326029e-01 3.73113176e-01 6.93101137e-01] [1.83787147e-01 8.10673971e-01 3.59767803e-01] [6.26886824e-01 8.16212853e-01 2.64344700e-02]] cellpar = Cell([[6.254062320999177, 1.3106794433267424e-18, 8.721509243908697e-36], [-3.1270311604995884, 5.416176846836375, 5.436116621600757e-35], [-6.400310579496429e-35, -3.1623771916964556e-34, 5.251899139665239]]) forces = [[ 4.09674335e-45 2.02419048e-44 -3.36166231e-10] [ 1.31562274e-29 -2.27872542e-29 -3.36166231e-10] [ 3.94686821e-29 2.02501763e-44 -3.36166231e-10] [ 6.57811369e-30 -2.02405262e-44 3.36166231e-10] [-4.09674335e-45 -2.02419048e-44 3.36166231e-10] [ 2.63124547e-29 -4.55745085e-29 3.36166231e-10] [-3.99605058e-09 -1.01976032e-27 4.41921910e-29] [ 1.99802529e-09 -3.46068131e-09 -1.10480478e-29] [ 1.99802529e-09 3.46068131e-09 8.28603582e-30] [ 3.99605058e-09 1.11090934e-27 1.45005627e-29] [-1.99802529e-09 3.46068131e-09 -3.31441433e-29] [-1.99802529e-09 -3.46068131e-09 -4.03068516e-44] [-5.28748247e-26 -8.04404309e-09 4.41921910e-29] [ 6.96634566e-09 4.02202154e-09 5.33213715e-44] [-6.96634566e-09 4.02202154e-09 3.38917448e-44] [ 5.28748247e-26 8.04404309e-09 -8.83843821e-29] [-6.96634566e-09 -4.02202154e-09 8.83843821e-29] [ 6.96634566e-09 -4.02202154e-09 1.10480478e-29] [-4.06868791e-26 -6.20442143e-09 4.41921910e-29] [ 5.37318657e-09 3.10221071e-09 8.83843821e-29] [-5.37318657e-09 3.10221071e-09 -1.32576573e-28] [ 4.06868791e-26 6.20442143e-09 8.83843821e-29] [-5.37318657e-09 -3.10221071e-09 8.83843821e-29] [ 5.37318657e-09 -3.10221071e-09 1.76768764e-28] [ 3.65563859e-09 2.20564325e-09 -1.10116129e-08] [-3.73796238e-09 2.06305426e-09 -1.10116129e-08] [ 8.23237890e-11 -4.26869751e-09 -1.10116129e-08] [-3.65563859e-09 -2.20564325e-09 -1.10116129e-08] [ 3.73796238e-09 -2.06305426e-09 -1.10116129e-08] [-8.23237890e-11 4.26869751e-09 -1.10116129e-08] [ 8.23237890e-11 4.26869751e-09 1.10116129e-08] [ 3.65563859e-09 -2.20564325e-09 1.10116129e-08] [-3.73796238e-09 -2.06305426e-09 1.10116129e-08] [-8.23237890e-11 -4.26869751e-09 1.10116129e-08] [-3.65563859e-09 2.20564325e-09 1.10116129e-08] [ 3.73796238e-09 2.06305426e-09 1.10116129e-08]] stress = [ 2.29767756e-11 2.29767756e-11 5.08037470e-10 -3.46925629e-44 -1.02473263e-30 -9.87284865e-28] energy per atom = -19.35767915403189 =============================================== 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.