element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 08:24:45 480.683376 92.3389 BFGS: 1 08:24:45 469.086311 91.6257 BFGS: 2 08:24:45 462.441408 90.9330 BFGS: 3 08:24:45 456.197226 90.1694 BFGS: 4 08:24:45 449.937286 89.4648 BFGS: 5 08:24:45 443.711863 88.7398 BFGS: 6 08:24:45 437.444868 88.0264 BFGS: 7 08:24:45 431.151882 87.3155 BFGS: 8 08:24:45 424.833014 86.6103 BFGS: 9 08:24:46 418.496285 85.9104 BFGS: 10 08:24:46 412.147639 85.2159 BFGS: 11 08:24:46 405.792930 84.5249 BFGS: 12 08:24:46 399.436610 83.8386 BFGS: 13 08:24:46 393.083255 83.1579 BFGS: 14 08:24:46 386.738420 82.4817 BFGS: 15 08:24:46 380.405830 81.8120 BFGS: 16 08:24:46 374.089543 81.1483 BFGS: 17 08:24:46 367.793311 80.4910 BFGS: 18 08:24:46 361.520425 79.8397 BFGS: 19 08:24:46 355.273663 79.1940 BFGS: 20 08:24:46 349.055213 78.5572 BFGS: 21 08:24:46 342.867744 77.9302 BFGS: 22 08:24:46 336.715685 77.3103 BFGS: 23 08:24:46 330.601069 76.7010 BFGS: 24 08:24:46 324.526407 76.1008 BFGS: 25 08:24:46 318.492865 75.5086 BFGS: 26 08:24:46 312.500874 74.9239 BFGS: 27 08:24:46 306.551202 74.3466 BFGS: 28 08:24:46 300.644419 73.7767 BFGS: 29 08:24:46 294.781023 73.2142 BFGS: 30 08:24:46 288.961534 72.6589 BFGS: 31 08:24:46 283.186457 72.1083 BFGS: 32 08:24:46 277.456078 71.5615 BFGS: 33 08:24:46 271.770133 71.0219 BFGS: 34 08:24:46 266.130516 70.4888 BFGS: 35 08:24:46 260.537538 69.9635 BFGS: 36 08:24:46 254.991239 69.4451 BFGS: 37 08:24:46 249.488225 68.9330 BFGS: 38 08:24:46 244.027662 68.4271 BFGS: 39 08:24:46 238.611352 67.9276 BFGS: 40 08:24:46 233.238968 67.4345 BFGS: 41 08:24:46 227.910230 66.9478 BFGS: 42 08:24:46 222.625030 66.4673 BFGS: 43 08:24:46 217.383148 65.9923 BFGS: 44 08:24:46 212.185401 65.5243 BFGS: 45 08:24:46 207.031442 65.0621 BFGS: 46 08:24:46 201.920304 64.6058 BFGS: 47 08:24:46 196.852297 64.1559 BFGS: 48 08:24:46 191.827416 63.7109 BFGS: 49 08:24:46 186.845018 63.2704 BFGS: 50 08:24:46 181.904871 62.8339 BFGS: 51 08:24:46 177.006740 62.4016 BFGS: 52 08:24:46 172.150098 61.9736 BFGS: 53 08:24:46 167.334754 61.5481 BFGS: 54 08:24:46 162.559930 61.1261 BFGS: 55 08:24:46 157.825137 60.7070 BFGS: 56 08:24:46 153.130046 60.2899 BFGS: 57 08:24:46 148.473778 59.8766 BFGS: 58 08:24:46 143.855936 59.4666 BFGS: 59 08:24:46 139.276061 59.0601 BFGS: 60 08:24:46 134.733651 58.6571 BFGS: 61 08:24:46 130.228253 58.2572 BFGS: 62 08:24:46 125.759348 57.8622 BFGS: 63 08:24:46 121.326796 57.4719 BFGS: 64 08:24:46 116.931255 57.0837 BFGS: 65 08:24:46 112.572616 56.6985 BFGS: 66 08:24:46 108.250606 56.3163 BFGS: 67 08:24:46 103.964991 55.9382 BFGS: 68 08:24:46 99.715363 55.5647 BFGS: 69 08:24:46 95.500742 55.1950 BFGS: 70 08:24:46 91.320788 54.8284 BFGS: 71 08:24:47 87.175378 54.4646 BFGS: 72 08:24:47 83.064334 54.1034 BFGS: 73 08:24:47 78.987179 53.7452 BFGS: 74 08:24:47 74.943158 53.3897 BFGS: 75 08:24:47 70.931678 53.0373 BFGS: 76 08:24:47 66.952386 52.6875 BFGS: 77 08:24:47 63.004984 52.3402 BFGS: 78 08:24:47 59.089113 51.9935 BFGS: 79 08:24:47 55.204286 51.6484 BFGS: 80 08:24:47 51.350323 51.3057 BFGS: 81 08:24:47 47.526813 50.9655 BFGS: 82 08:24:47 43.733411 50.6279 BFGS: 83 08:24:47 39.970176 50.2927 BFGS: 84 08:24:47 36.236997 49.9600 BFGS: 85 08:24:47 32.533503 49.6297 BFGS: 86 08:24:47 28.859230 49.3017 BFGS: 87 08:24:47 25.213832 48.9767 BFGS: 88 08:24:47 21.597176 48.6535 BFGS: 89 08:24:47 18.008979 48.3317 BFGS: 90 08:24:47 14.449045 48.0120 BFGS: 91 08:24:47 10.918101 47.6945 BFGS: 92 08:24:47 7.416091 47.3793 BFGS: 93 08:24:47 3.942521 47.0671 BFGS: 94 08:24:47 0.496734 46.7570 BFGS: 95 08:24:47 -2.921508 46.4490 BFGS: 96 08:24:47 -6.312451 46.1427 BFGS: 97 08:24:47 -9.676064 45.8379 BFGS: 98 08:24:47 -13.011801 45.5351 BFGS: 99 08:24:47 -16.319938 45.2352 BFGS: 100 08:24:47 -19.600490 44.9375 BFGS: 101 08:24:47 -22.853836 44.6426 BFGS: 102 08:24:47 -26.080694 44.3491 BFGS: 103 08:24:47 -29.281372 44.0567 BFGS: 104 08:24:47 -32.456283 43.7661 BFGS: 105 08:24:47 -35.605699 43.4763 BFGS: 106 08:24:47 -38.730735 43.1884 BFGS: 107 08:24:47 -41.831432 42.9020 BFGS: 108 08:24:47 -44.907945 42.6168 BFGS: 109 08:24:47 -47.960429 42.3334 BFGS: 110 08:24:47 -50.989018 42.0520 BFGS: 111 08:24:47 -53.993850 41.7730 BFGS: 112 08:24:47 -56.975037 41.4958 BFGS: 113 08:24:47 -59.932821 41.2216 BFGS: 114 08:24:47 -62.867598 40.9491 BFGS: 115 08:24:47 -65.779588 40.6782 BFGS: 116 08:24:47 -68.668979 40.4089 BFGS: 117 08:24:47 -71.535964 40.1420 BFGS: 118 08:24:47 -74.380524 39.8766 BFGS: 119 08:24:47 -77.202846 39.6131 BFGS: 120 08:24:47 -80.002913 39.3491 BFGS: 121 08:24:47 -82.780826 39.0862 BFGS: 122 08:24:47 -85.537653 38.8250 BFGS: 123 08:24:47 -88.273982 38.5652 BFGS: 124 08:24:47 -90.989917 38.3065 BFGS: 125 08:24:47 -93.685586 38.0483 BFGS: 126 08:24:47 -96.361217 37.7917 BFGS: 127 08:24:47 -99.016758 37.5371 BFGS: 128 08:24:47 -101.652283 37.2840 BFGS: 129 08:24:47 -104.267918 37.0324 BFGS: 130 08:24:47 -106.863746 36.7823 BFGS: 131 08:24:47 -109.439888 36.5329 BFGS: 132 08:24:47 -111.996722 36.2836 BFGS: 133 08:24:47 -114.534310 36.0357 BFGS: 134 08:24:47 -117.052694 35.7888 BFGS: 135 08:24:47 -119.551890 35.5433 BFGS: 136 08:24:48 -122.031979 35.2988 BFGS: 137 08:24:48 -124.493084 35.0548 BFGS: 138 08:24:48 -126.935288 34.8116 BFGS: 139 08:24:48 -129.358333 34.5694 BFGS: 140 08:24:48 -131.762165 34.3283 BFGS: 141 08:24:48 -134.146926 34.0885 BFGS: 142 08:24:48 -136.512706 33.8499 BFGS: 143 08:24:48 -138.859653 33.6131 BFGS: 144 08:24:48 -141.187723 33.3794 BFGS: 145 08:24:48 -143.496650 33.1478 BFGS: 146 08:24:48 -145.786610 32.9207 BFGS: 147 08:24:48 -148.057346 32.6951 BFGS: 148 08:24:48 -150.309066 32.4706 BFGS: 149 08:24:48 -152.541995 32.2476 BFGS: 150 08:24:48 -154.756221 32.0259 BFGS: 151 08:24:48 -156.951885 31.8053 BFGS: 152 08:24:48 -159.129135 31.5846 BFGS: 153 08:24:48 -161.288224 31.3646 BFGS: 154 08:24:48 -163.429349 31.1457 BFGS: 155 08:24:48 -165.552638 30.9279 BFGS: 156 08:24:48 -167.658219 30.7112 BFGS: 157 08:24:48 -169.746217 30.4957 BFGS: 158 08:24:48 -171.816757 30.2812 BFGS: 159 08:24:48 -173.869942 30.0666 BFGS: 160 08:24:48 -175.906012 29.8523 BFGS: 161 08:24:48 -177.925011 29.6379 BFGS: 162 08:24:48 -179.927108 29.4224 BFGS: 163 08:24:48 -181.912428 29.2078 BFGS: 164 08:24:48 -183.881072 28.9943 BFGS: 165 08:24:48 -185.833200 28.7846 BFGS: 166 08:24:48 -187.768607 28.5756 BFGS: 167 08:24:48 -189.687365 28.3674 BFGS: 168 08:24:48 -191.589577 28.1601 BFGS: 169 08:24:48 -193.475558 27.9538 BFGS: 170 08:24:48 -195.345591 27.7485 BFGS: 171 08:24:48 -197.199774 27.5441 BFGS: 172 08:24:48 -199.038206 27.3409 BFGS: 173 08:24:48 -200.860980 27.1394 BFGS: 174 08:24:48 -202.668194 26.9390 BFGS: 175 08:24:48 -204.459909 26.7392 BFGS: 176 08:24:48 -206.236149 26.5404 BFGS: 177 08:24:48 -207.997016 26.3424 BFGS: 178 08:24:48 -209.742624 26.1454 BFGS: 179 08:24:48 -211.473125 25.9493 BFGS: 180 08:24:48 -213.188607 25.7542 BFGS: 181 08:24:48 -214.889171 25.5601 BFGS: 182 08:24:48 -216.574923 25.3670 BFGS: 183 08:24:48 -218.245962 25.1751 BFGS: 184 08:24:48 -219.902346 24.9841 BFGS: 185 08:24:48 -221.544112 24.7939 BFGS: 186 08:24:48 -223.171332 24.6032 BFGS: 187 08:24:48 -224.784277 24.4136 BFGS: 188 08:24:48 -226.383062 24.2250 BFGS: 189 08:24:48 -227.967813 24.0378 BFGS: 190 08:24:48 -229.538662 23.8492 BFGS: 191 08:24:48 -231.095812 23.6608 BFGS: 192 08:24:48 -232.639379 23.4733 BFGS: 193 08:24:48 -234.169512 23.2867 BFGS: 194 08:24:48 -235.686299 23.1009 BFGS: 195 08:24:48 -237.189786 22.9159 BFGS: 196 08:24:48 -238.680029 22.7318 BFGS: 197 08:24:48 -240.157104 22.5492 BFGS: 198 08:24:48 -241.621042 22.3673 BFGS: 199 08:24:48 -243.071901 22.1868 BFGS: 200 08:24:48 -244.509736 22.0071 BFGS: 201 08:24:49 -245.934640 21.8278 BFGS: 202 08:24:49 -247.346673 21.6502 BFGS: 203 08:24:49 -248.745779 21.4739 BFGS: 204 08:24:49 -250.131990 21.2985 BFGS: 205 08:24:49 -251.505386 21.1239 BFGS: 206 08:24:49 -252.866049 20.9502 BFGS: 207 08:24:49 -254.214058 20.7774 BFGS: 208 08:24:49 -255.549496 20.6057 BFGS: 209 08:24:49 -256.872465 20.4344 BFGS: 210 08:24:49 -258.183030 20.2636 BFGS: 211 08:24:49 -259.481260 20.0926 BFGS: 212 08:24:49 -260.767255 19.9202 BFGS: 213 08:24:49 -262.041123 19.7486 BFGS: 214 08:24:49 -263.302913 19.5780 BFGS: 215 08:24:49 -264.552607 19.4083 BFGS: 216 08:24:49 -265.790241 19.2395 BFGS: 217 08:24:49 -267.015913 19.0716 BFGS: 218 08:24:49 -268.229686 18.9048 BFGS: 219 08:24:49 -269.431627 18.7388 BFGS: 220 08:24:49 -270.621811 18.5741 BFGS: 221 08:24:49 -271.800378 18.4110 BFGS: 222 08:24:49 -272.967438 18.2475 BFGS: 223 08:24:49 -274.123128 18.0849 BFGS: 224 08:24:49 -275.267569 17.9251 BFGS: 225 08:24:49 -276.400832 17.7670 BFGS: 226 08:24:49 -277.522982 17.6105 BFGS: 227 08:24:49 -278.634013 17.4553 BFGS: 228 08:24:49 -279.734009 17.3013 BFGS: 229 08:24:49 -280.823028 17.1480 BFGS: 230 08:24:49 -281.901152 16.9956 BFGS: 231 08:24:49 -282.968436 16.8442 BFGS: 232 08:24:49 -284.024893 16.6937 BFGS: 233 08:24:49 -285.070606 16.5448 BFGS: 234 08:24:49 -286.105648 16.3972 BFGS: 235 08:24:49 -287.130091 16.2506 BFGS: 236 08:24:49 -288.144005 16.1052 BFGS: 237 08:24:49 -289.147474 15.9609 BFGS: 238 08:24:49 -290.140583 15.8178 BFGS: 239 08:24:49 -291.123414 15.6761 BFGS: 240 08:24:49 -292.096043 15.5356 BFGS: 241 08:24:49 -293.058560 15.3962 BFGS: 242 08:24:49 -294.011053 15.2578 BFGS: 243 08:24:49 -294.953553 15.1204 BFGS: 244 08:24:49 -295.886123 14.9842 BFGS: 245 08:24:49 -296.808862 14.8492 BFGS: 246 08:24:49 -297.721870 14.7154 BFGS: 247 08:24:49 -298.625243 14.5827 BFGS: 248 08:24:49 -299.519055 14.4505 BFGS: 249 08:24:49 -300.403441 14.3198 BFGS: 250 08:24:49 -301.278496 14.1898 BFGS: 251 08:24:49 -302.144283 14.0605 BFGS: 252 08:24:49 -303.000862 13.9329 BFGS: 253 08:24:49 -303.848450 13.8068 BFGS: 254 08:24:49 -304.687188 13.6820 BFGS: 255 08:24:49 -305.517165 13.5586 BFGS: 256 08:24:49 -306.338471 13.4364 BFGS: 257 08:24:49 -307.151199 13.3157 BFGS: 258 08:24:49 -307.955442 13.1962 BFGS: 259 08:24:49 -308.751290 13.0777 BFGS: 260 08:24:49 -309.538801 12.9590 BFGS: 261 08:24:49 -310.318132 12.8416 BFGS: 262 08:24:49 -311.089372 12.7262 BFGS: 263 08:24:49 -311.852675 12.6124 BFGS: 264 08:24:49 -312.608131 12.5001 BFGS: 265 08:24:49 -313.355824 12.3891 BFGS: 266 08:24:49 -314.095825 12.2795 BFGS: 267 08:24:49 -314.828220 12.1718 BFGS: 268 08:24:50 -315.553097 12.0657 BFGS: 269 08:24:50 -316.270544 11.9610 BFGS: 270 08:24:50 -316.980653 11.8576 BFGS: 271 08:24:50 -317.683499 11.7555 BFGS: 272 08:24:50 -318.379174 11.6549 BFGS: 273 08:24:50 -319.067772 11.5554 BFGS: 274 08:24:50 -319.749383 11.4574 BFGS: 275 08:24:50 -320.424100 11.3608 BFGS: 276 08:24:50 -321.092017 11.2656 BFGS: 277 08:24:50 -321.753258 11.1726 BFGS: 278 08:24:50 -322.407877 11.0806 BFGS: 279 08:24:50 -323.055975 10.9899 BFGS: 280 08:24:50 -323.697655 10.9005 BFGS: 281 08:24:50 -324.333025 10.8126 BFGS: 282 08:24:50 -324.962245 10.7260 BFGS: 283 08:24:50 -325.585411 10.6407 BFGS: 284 08:24:50 -326.202619 10.5567 BFGS: 285 08:24:50 -326.813942 10.4731 BFGS: 286 08:24:50 -327.419425 10.3905 BFGS: 287 08:24:50 -328.019102 10.3090 BFGS: 288 08:24:50 -328.613069 10.2288 BFGS: 289 08:24:50 -329.201418 10.1497 BFGS: 290 08:24:50 -329.784239 10.0717 BFGS: 291 08:24:50 -330.361619 9.9949 BFGS: 292 08:24:50 -330.933645 9.9191 BFGS: 293 08:24:50 -331.500400 9.8443 BFGS: 294 08:24:50 -332.061967 9.7707 BFGS: 295 08:24:50 -332.618434 9.6980 BFGS: 296 08:24:50 -333.169884 9.6264 BFGS: 297 08:24:50 -333.716392 9.5556 BFGS: 298 08:24:50 -334.258033 9.4857 BFGS: 299 08:24:50 -334.794878 9.4166 BFGS: 300 08:24:50 -335.326995 9.3482 BFGS: 301 08:24:50 -335.854456 9.2813 BFGS: 302 08:24:50 -336.377395 9.2164 BFGS: 303 08:24:50 -336.895869 9.1522 BFGS: 304 08:24:50 -337.409948 9.0889 BFGS: 305 08:24:50 -337.919697 9.0264 BFGS: 306 08:24:50 -338.425175 8.9644 BFGS: 307 08:24:50 -338.926446 8.9032 BFGS: 308 08:24:50 -339.423577 8.8426 BFGS: 309 08:24:50 -339.916634 8.7830 BFGS: 310 08:24:50 -340.405672 8.7240 BFGS: 311 08:24:50 -340.890739 8.6655 BFGS: 312 08:24:50 -341.371882 8.6075 BFGS: 313 08:24:50 -341.849151 8.5501 BFGS: 314 08:24:50 -342.322602 8.4933 BFGS: 315 08:24:50 -342.792288 8.4369 BFGS: 316 08:24:50 -343.258256 8.3809 BFGS: 317 08:24:50 -343.720546 8.3253 BFGS: 318 08:24:50 -344.179199 8.2701 BFGS: 319 08:24:50 -344.634253 8.2153 BFGS: 320 08:24:50 -345.085745 8.1607 BFGS: 321 08:24:50 -345.533677 8.1053 BFGS: 322 08:24:50 -345.978090 8.0502 BFGS: 323 08:24:50 -346.419017 7.9956 BFGS: 324 08:24:50 -346.856488 7.9413 BFGS: 325 08:24:50 -347.290537 7.8874 BFGS: 326 08:24:50 -347.721193 7.8338 BFGS: 327 08:24:50 -348.148489 7.7805 BFGS: 328 08:24:50 -348.572448 7.7276 BFGS: 329 08:24:50 -348.993099 7.6750 BFGS: 330 08:24:50 -349.410473 7.6229 BFGS: 331 08:24:50 -349.824611 7.5712 BFGS: 332 08:24:50 -350.235542 7.5199 BFGS: 333 08:24:51 -350.643296 7.4689 BFGS: 334 08:24:51 -351.047903 7.4182 BFGS: 335 08:24:51 -351.449394 7.3679 BFGS: 336 08:24:51 -351.847812 7.3181 BFGS: 337 08:24:51 -352.243204 7.2690 BFGS: 338 08:24:51 -352.635604 7.2202 BFGS: 339 08:24:51 -353.025041 7.1718 BFGS: 340 08:24:51 -353.411543 7.1237 BFGS: 341 08:24:51 -353.795134 7.0756 BFGS: 342 08:24:51 -354.175821 7.0276 BFGS: 343 08:24:51 -354.553623 6.9800 BFGS: 344 08:24:51 -354.928568 6.9327 BFGS: 345 08:24:51 -355.300691 6.8860 BFGS: 346 08:24:51 -355.670020 6.8397 BFGS: 347 08:24:51 -356.036578 6.7936 BFGS: 348 08:24:51 -356.400387 6.7479 BFGS: 349 08:24:51 -356.761471 6.7024 BFGS: 350 08:24:51 -357.119854 6.6572 BFGS: 351 08:24:51 -357.475557 6.6123 BFGS: 352 08:24:51 -357.828604 6.5676 BFGS: 353 08:24:51 -358.179016 6.5232 BFGS: 354 08:24:51 -358.526814 6.4791 BFGS: 355 08:24:51 -358.872020 6.4353 BFGS: 356 08:24:51 -359.214655 6.3917 BFGS: 357 08:24:51 -359.554740 6.3483 BFGS: 358 08:24:51 -359.892295 6.3053 BFGS: 359 08:24:51 -360.227340 6.2624 BFGS: 360 08:24:51 -360.559897 6.2200 BFGS: 361 08:24:51 -360.889977 6.1771 BFGS: 362 08:24:51 -361.217560 6.1339 BFGS: 363 08:24:51 -361.542670 6.0909 BFGS: 364 08:24:51 -361.865322 6.0481 BFGS: 365 08:24:51 -362.185535 6.0056 BFGS: 366 08:24:51 -362.503321 5.9631 BFGS: 367 08:24:51 -362.818676 5.9204 BFGS: 368 08:24:51 -363.131612 5.8782 BFGS: 369 08:24:51 -363.442155 5.8362 BFGS: 370 08:24:51 -363.750326 5.7946 BFGS: 371 08:24:51 -364.056150 5.7534 BFGS: 372 08:24:51 -364.359647 5.7124 BFGS: 373 08:24:51 -364.660834 5.6717 BFGS: 374 08:24:51 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08:25:09 -435.143911 0.2684 BFGS: 1517 08:25:09 -435.157428 0.2667 BFGS: 1518 08:25:09 -435.170854 0.2651 BFGS: 1519 08:25:09 -435.184188 0.2634 BFGS: 1520 08:25:09 -435.197429 0.2617 BFGS: 1521 08:25:09 -435.210579 0.2600 BFGS: 1522 08:25:09 -435.223637 0.2583 BFGS: 1523 08:25:09 -435.236604 0.2566 BFGS: 1524 08:25:09 -435.249480 0.2548 BFGS: 1525 08:25:09 -435.262265 0.2531 BFGS: 1526 08:25:09 -435.274958 0.2514 BFGS: 1527 08:25:09 -435.287561 0.2497 BFGS: 1528 08:25:09 -435.300072 0.2479 BFGS: 1529 08:25:09 -435.312492 0.2463 BFGS: 1530 08:25:09 -435.324823 0.2446 BFGS: 1531 08:25:09 -435.337065 0.2430 BFGS: 1532 08:25:09 -435.349219 0.2413 BFGS: 1533 08:25:09 -435.361285 0.2397 BFGS: 1534 08:25:09 -435.373262 0.2380 BFGS: 1535 08:25:09 -435.385149 0.2364 BFGS: 1536 08:25:09 -435.396948 0.2347 BFGS: 1537 08:25:09 -435.408658 0.2330 BFGS: 1538 08:25:09 -435.420279 0.2314 BFGS: 1539 08:25:09 -435.431810 0.2297 BFGS: 1540 08:25:09 -435.443252 0.2280 BFGS: 1541 08:25:09 -435.454605 0.2263 BFGS: 1542 08:25:09 -435.465868 0.2246 BFGS: 1543 08:25:09 -435.477041 0.2229 BFGS: 1544 08:25:09 -435.488125 0.2213 BFGS: 1545 08:25:09 -435.499119 0.2196 BFGS: 1546 08:25:09 -435.510023 0.2179 BFGS: 1547 08:25:09 -435.520837 0.2162 BFGS: 1548 08:25:09 -435.531566 0.2146 BFGS: 1549 08:25:09 -435.542212 0.2131 BFGS: 1550 08:25:09 -435.552776 0.2116 BFGS: 1551 08:25:09 -435.563260 0.2101 BFGS: 1552 08:25:09 -435.573663 0.2086 BFGS: 1553 08:25:09 -435.583986 0.2070 BFGS: 1554 08:25:09 -435.594227 0.2055 BFGS: 1555 08:25:09 -435.604387 0.2040 BFGS: 1556 08:25:09 -435.614466 0.2025 BFGS: 1557 08:25:09 -435.624464 0.2009 BFGS: 1558 08:25:09 -435.634382 0.1994 BFGS: 1559 08:25:09 -435.644221 0.1978 BFGS: 1560 08:25:09 -435.653983 0.1964 BFGS: 1561 08:25:09 -435.663667 0.1947 BFGS: 1562 08:25:09 -435.673255 0.1927 BFGS: 1563 08:25:09 -435.682748 0.1909 BFGS: 1564 08:25:09 -435.692146 0.1890 BFGS: 1565 08:25:09 -435.701449 0.1872 BFGS: 1566 08:25:09 -435.710658 0.1853 BFGS: 1567 08:25:09 -435.719773 0.1835 BFGS: 1568 08:25:09 -435.728792 0.1816 BFGS: 1569 08:25:09 -435.737717 0.1798 BFGS: 1570 08:25:09 -435.746547 0.1779 BFGS: 1571 08:25:09 -435.755282 0.1760 BFGS: 1572 08:25:09 -435.763922 0.1742 BFGS: 1573 08:25:09 -435.772466 0.1723 BFGS: 1574 08:25:09 -435.780916 0.1705 BFGS: 1575 08:25:09 -435.789270 0.1686 BFGS: 1576 08:25:09 -435.797529 0.1667 BFGS: 1577 08:25:09 -435.805692 0.1648 BFGS: 1578 08:25:09 -435.813760 0.1630 BFGS: 1579 08:25:09 -435.821732 0.1611 BFGS: 1580 08:25:09 -435.829609 0.1592 BFGS: 1581 08:25:09 -435.837390 0.1573 BFGS: 1582 08:25:09 -435.845075 0.1554 BFGS: 1583 08:25:10 -435.852664 0.1536 BFGS: 1584 08:25:10 -435.860157 0.1517 BFGS: 1585 08:25:10 -435.867555 0.1498 BFGS: 1586 08:25:10 -435.874856 0.1479 BFGS: 1587 08:25:10 -435.882061 0.1460 BFGS: 1588 08:25:10 -435.889170 0.1441 BFGS: 1589 08:25:10 -435.896182 0.1422 BFGS: 1590 08:25:10 -435.903097 0.1402 BFGS: 1591 08:25:10 -435.909914 0.1382 BFGS: 1592 08:25:10 -435.916633 0.1363 BFGS: 1593 08:25:10 -435.923253 0.1343 BFGS: 1594 08:25:10 -435.929775 0.1323 BFGS: 1595 08:25:10 -435.936198 0.1303 BFGS: 1596 08:25:10 -435.942522 0.1284 BFGS: 1597 08:25:10 -435.948748 0.1264 BFGS: 1598 08:25:10 -435.954876 0.1244 BFGS: 1599 08:25:10 -435.960904 0.1224 BFGS: 1600 08:25:10 -435.966834 0.1204 BFGS: 1601 08:25:10 -435.972664 0.1184 BFGS: 1602 08:25:10 -435.978396 0.1165 BFGS: 1603 08:25:10 -435.984029 0.1145 BFGS: 1604 08:25:10 -435.989563 0.1125 BFGS: 1605 08:25:10 -435.994997 0.1105 BFGS: 1606 08:25:10 -436.000332 0.1084 BFGS: 1607 08:25:10 -436.005553 0.1060 BFGS: 1608 08:25:10 -436.010659 0.1037 BFGS: 1609 08:25:10 -436.015649 0.1013 BFGS: 1610 08:25:10 -436.020522 0.0990 BFGS: 1611 08:25:10 -436.025278 0.0966 BFGS: 1612 08:25:10 -436.029919 0.0943 BFGS: 1613 08:25:10 -436.034442 0.0919 BFGS: 1614 08:25:10 -436.038850 0.0895 BFGS: 1615 08:25:10 -436.043141 0.0872 BFGS: 1616 08:25:10 -436.047316 0.0848 BFGS: 1617 08:25:10 -436.051374 0.0825 BFGS: 1618 08:25:10 -436.055315 0.0801 BFGS: 1619 08:25:10 -436.059141 0.0777 BFGS: 1620 08:25:10 -436.062849 0.0753 BFGS: 1621 08:25:10 -436.066442 0.0730 BFGS: 1622 08:25:10 -436.069921 0.0707 BFGS: 1623 08:25:10 -436.073287 0.0684 BFGS: 1624 08:25:10 -436.076540 0.0661 BFGS: 1625 08:25:10 -436.079680 0.0638 BFGS: 1626 08:25:10 -436.082706 0.0615 BFGS: 1627 08:25:10 -436.085620 0.0592 BFGS: 1628 08:25:10 -436.088421 0.0568 BFGS: 1629 08:25:10 -436.091109 0.0545 BFGS: 1630 08:25:10 -436.093682 0.0521 BFGS: 1631 08:25:10 -436.096135 0.0505 BFGS: 1632 08:25:10 -436.098466 0.0505 BFGS: 1633 08:25:10 -436.100677 0.0504 BFGS: 1634 08:25:10 -436.102766 0.0503 BFGS: 1635 08:25:10 -436.104735 0.0502 BFGS: 1636 08:25:10 -436.106584 0.0501 BFGS: 1637 08:25:10 -436.108313 0.0500 BFGS: 1638 08:25:10 -436.109922 0.0499 BFGS: 1639 08:25:10 -436.111410 0.0497 BFGS: 1640 08:25:10 -436.112779 0.0496 BFGS: 1641 08:25:10 -436.114028 0.0495 BFGS: 1642 08:25:10 -436.115158 0.0493 BFGS: 1643 08:25:10 -436.116170 0.0491 BFGS: 1644 08:25:10 -436.117062 0.0489 BFGS: 1645 08:25:10 -436.117837 0.0487 BFGS: 1646 08:25:10 -436.118495 0.0485 BFGS: 1647 08:25:10 -436.119037 0.0483 BFGS: 1648 08:25:10 -436.119465 0.0480 BFGS: 1649 08:25:10 -436.119782 0.0477 BFGS: 1650 08:25:10 -436.119993 0.0474 BFGS: 1651 08:25:10 -436.120115 0.0469 BFGS: 1652 08:25:10 -436.120180 0.0466 BFGS: 1653 08:25:11 -436.120369 0.0455 BFGS: 1654 08:25:11 -436.120781 0.0430 BFGS: 1655 08:25:11 -436.121620 0.0377 BFGS: 1656 08:25:11 -436.122929 0.0285 BFGS: 1657 08:25:11 -436.124101 0.0366 BFGS: 1658 08:25:11 -436.124577 0.0395 BFGS: 1659 08:25:11 -436.124883 0.0393 BFGS: 1660 08:25:11 -436.125079 0.0367 BFGS: 1661 08:25:11 -436.125188 0.0312 BFGS: 1662 08:25:11 -436.125246 0.0263 BFGS: 1663 08:25:11 -436.125389 0.0120 BFGS: 1664 08:25:11 -436.125450 0.0142 BFGS: 1665 08:25:11 -436.125469 0.0145 BFGS: 1666 08:25:11 -436.125473 0.0142 BFGS: 1667 08:25:11 -436.125479 0.0135 BFGS: 1668 08:25:11 -436.125492 0.0120 BFGS: 1669 08:25:11 -436.125521 0.0092 BFGS: 1670 08:25:11 -436.125564 0.0074 BFGS: 1671 08:25:11 -436.125604 0.0086 BFGS: 1672 08:25:11 -436.125623 0.0067 BFGS: 1673 08:25:11 -436.125628 0.0041 BFGS: 1674 08:25:11 -436.125630 0.0020 BFGS: 1675 08:25:11 -436.125631 0.0006 BFGS: 1676 08:25:11 -436.125631 0.0001 BFGS: 1677 08:25:11 -436.125631 0.0000 BFGS: 1678 08:25:11 -436.125631 0.0000 BFGS: 1679 08:25:11 -436.125631 0.0000 BFGS: 1680 08:25:11 -436.125631 0.0000 Minimization converged after 1680 steps. Maximum force component: 1.1135671090962976e-08 eV/Angstrom Maximum stress component: 5.349629334089398e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.12221831e-01 2.27259812e-32 2.88898687e-32] [6.87778169e-01 2.27259981e-32 2.88894885e-32] [9.37778169e-01 2.50000000e-01 2.50000000e-01] [5.62221831e-01 2.50000000e-01 2.50000000e-01] [3.12221831e-01 5.00000000e-01 5.00000000e-01] [6.87778169e-01 5.00000000e-01 5.00000000e-01] [9.37778169e-01 7.50000000e-01 7.50000000e-01] [5.62221831e-01 7.50000000e-01 7.50000000e-01] [8.12221831e-01 2.27265041e-32 5.00000000e-01] [1.87778169e-01 2.27263416e-32 5.00000000e-01] [4.37778169e-01 2.50000000e-01 7.50000000e-01] [6.22218311e-02 2.50000000e-01 7.50000000e-01] [8.12221831e-01 5.00000000e-01 3.04292561e-32] [1.87778169e-01 5.00000000e-01 2.73501870e-32] [4.37778169e-01 7.50000000e-01 2.50000000e-01] [6.22218311e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.87665948e-01 2.88889492e-32] [0.00000000e+00 8.12334052e-01 2.88889492e-32] [2.50000000e-01 6.23340525e-02 2.50000000e-01] [2.50000000e-01 4.37665948e-01 2.50000000e-01] [0.00000000e+00 6.87665948e-01 5.00000000e-01] [0.00000000e+00 3.12334052e-01 5.00000000e-01] [2.50000000e-01 5.62334052e-01 7.50000000e-01] [2.50000000e-01 9.37665948e-01 7.50000000e-01] [5.00000000e-01 1.87665948e-01 5.00000000e-01] [5.00000000e-01 8.12334052e-01 5.00000000e-01] [7.50000000e-01 6.23340525e-02 7.50000000e-01] [7.50000000e-01 4.37665948e-01 7.50000000e-01] [5.00000000e-01 6.87665948e-01 2.88889492e-32] [5.00000000e-01 3.12334052e-01 2.88889492e-32] [7.50000000e-01 5.62334052e-01 2.50000000e-01] [7.50000000e-01 9.37665948e-01 2.50000000e-01]] cellpar = Cell([9.330584650004214, 14.676301316097797, 4.734058363900184]) forces = [[ 0.00000000e+00 5.78878017e-30 -3.96792066e-30] [ 2.17365754e-29 -6.51237769e-30 2.68418163e-30] [ 1.84013336e-29 1.01303653e-29 -2.80088517e-30] [ 2.02414670e-29 7.23597521e-30 -7.00221294e-31] [ 6.44046677e-30 3.61798761e-30 5.13495615e-30] [-1.47210669e-29 1.15775603e-29 0.00000000e+00] [ 1.38010002e-30 -5.06518265e-30 8.40265552e-30] [ 0.00000000e+00 -1.15775603e-29 0.00000000e+00] [ 4.60033341e-31 -5.78878017e-30 5.60177035e-30] [ 1.84013336e-29 2.89439009e-30 -1.86725678e-30] [-1.84013336e-29 -1.44719504e-30 9.33628392e-31] [ 2.94421338e-29 -8.68317026e-30 0.00000000e+00] [ 0.00000000e+00 -5.78878017e-30 0.00000000e+00] [ 7.36053345e-30 -2.89439009e-30 7.46902713e-30] [ 1.84013336e-29 -1.59191455e-29 9.33628392e-30] [-1.47210669e-29 -1.73663405e-29 -1.12035407e-29] [ 1.60451257e-09 0.00000000e+00 4.20132776e-30] [-1.60451257e-09 -3.61798761e-31 -1.40044259e-30] [-1.60451257e-09 -5.06518265e-30 -1.86725678e-30] [ 1.60451257e-09 3.16573916e-30 1.86725678e-30] [ 1.60451257e-09 -2.89439009e-30 0.00000000e+00] [-1.60451257e-09 0.00000000e+00 3.73451357e-30] [-1.60451257e-09 0.00000000e+00 -9.33628392e-31] [ 1.60451257e-09 -2.89439009e-30 -2.80088517e-30] [ 1.60451257e-09 -5.42698141e-31 -1.86725678e-30] [-1.60451257e-09 -2.89439009e-30 -1.86725678e-30] [-1.60451257e-09 -5.78878017e-30 -4.23050365e-30] [ 1.60451257e-09 0.00000000e+00 1.40044259e-30] [ 1.60451257e-09 0.00000000e+00 0.00000000e+00] [-1.60451257e-09 -2.89439009e-30 1.86725678e-30] [-1.60451257e-09 -3.25618885e-30 -7.65867040e-31] [ 1.60451257e-09 0.00000000e+00 -3.73451357e-30] [-6.44046677e-30 -1.11356711e-08 1.86725678e-30] [ 2.76020004e-30 1.11356711e-08 -5.36836325e-30] [-3.68026673e-30 1.11356711e-08 1.86725678e-30] [ 3.68026673e-30 -1.11356711e-08 -7.46902713e-30] [ 0.00000000e+00 -1.11356711e-08 5.60177035e-30] [-2.30016670e-31 1.11356711e-08 1.86725678e-30] [ 3.68026673e-30 1.11356711e-08 -3.73451357e-30] [ 3.68026673e-30 -1.11356711e-08 1.86725678e-30] [ 0.00000000e+00 -1.11356711e-08 -1.86725678e-30] [ 4.60033341e-30 1.11356711e-08 5.13495615e-30] [ 0.00000000e+00 1.11356711e-08 -1.86725678e-30] [-3.68026673e-30 -1.11356711e-08 1.40044259e-30] [-3.68026673e-30 -1.11356711e-08 5.60177035e-30] [-7.36053345e-30 1.11356711e-08 -1.86725678e-30] [ 0.00000000e+00 1.11356711e-08 -5.60177035e-30] [ 0.00000000e+00 -1.11356711e-08 -1.86725678e-30]] stress = [ 5.34962933e-10 -1.78524146e-10 2.09349320e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.085950655636552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0