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 15:10:26 480.683376 92.338934 BFGS: 1 15:10:26 469.086311 91.625654 BFGS: 2 15:10:26 462.441408 90.933014 BFGS: 3 15:10:26 456.197226 90.169411 BFGS: 4 15:10:26 449.937286 89.464827 BFGS: 5 15:10:26 443.711863 88.739817 BFGS: 6 15:10:26 437.444868 88.026378 BFGS: 7 15:10:26 431.151882 87.315489 BFGS: 8 15:10:26 424.833014 86.610262 BFGS: 9 15:10:26 418.496285 85.910353 BFGS: 10 15:10:26 412.147639 85.215883 BFGS: 11 15:10:26 405.792930 84.524908 BFGS: 12 15:10:26 399.436610 83.838582 BFGS: 13 15:10:26 393.083255 83.157919 BFGS: 14 15:10:26 386.738420 82.481715 BFGS: 15 15:10:26 380.405830 81.811965 BFGS: 16 15:10:26 374.089543 81.148273 BFGS: 17 15:10:26 367.793311 80.491039 BFGS: 18 15:10:26 361.520425 79.839695 BFGS: 19 15:10:26 355.273663 79.194008 BFGS: 20 15:10:26 349.055213 78.557159 BFGS: 21 15:10:26 342.867744 77.930209 BFGS: 22 15:10:26 336.715685 77.310341 BFGS: 23 15:10:27 330.601069 76.700990 BFGS: 24 15:10:27 324.526407 76.100833 BFGS: 25 15:10:27 318.492865 75.508578 BFGS: 26 15:10:27 312.500874 74.923920 BFGS: 27 15:10:27 306.551202 74.346649 BFGS: 28 15:10:27 300.644419 73.776747 BFGS: 29 15:10:27 294.781023 73.214185 BFGS: 30 15:10:27 288.961534 72.658919 BFGS: 31 15:10:27 283.186457 72.108287 BFGS: 32 15:10:27 277.456078 71.561481 BFGS: 33 15:10:27 271.770133 71.021852 BFGS: 34 15:10:27 266.130516 70.488800 BFGS: 35 15:10:27 260.537538 69.963514 BFGS: 36 15:10:27 254.991239 69.445116 BFGS: 37 15:10:27 249.488225 68.933026 BFGS: 38 15:10:27 244.027662 68.427125 BFGS: 39 15:10:27 238.611352 67.927599 BFGS: 40 15:10:27 233.238968 67.434531 BFGS: 41 15:10:27 227.910230 66.947841 BFGS: 42 15:10:27 222.625030 66.467290 BFGS: 43 15:10:28 217.383148 65.992344 BFGS: 44 15:10:28 212.185401 65.524272 BFGS: 45 15:10:28 207.031442 65.062070 BFGS: 46 15:10:28 201.920304 64.605816 BFGS: 47 15:10:28 196.852297 64.155892 BFGS: 48 15:10:28 191.827416 63.710863 BFGS: 49 15:10:28 186.845018 63.270433 BFGS: 50 15:10:28 181.904871 62.833898 BFGS: 51 15:10:28 177.006740 62.401633 BFGS: 52 15:10:28 172.150098 61.973585 BFGS: 53 15:10:28 167.334754 61.548149 BFGS: 54 15:10:28 162.559930 61.126068 BFGS: 55 15:10:28 157.825137 60.707003 BFGS: 56 15:10:28 153.130046 60.289897 BFGS: 57 15:10:28 148.473778 59.876556 BFGS: 58 15:10:28 143.855936 59.466643 BFGS: 59 15:10:28 139.276061 59.060087 BFGS: 60 15:10:28 134.733651 58.657055 BFGS: 61 15:10:29 130.228253 58.257189 BFGS: 62 15:10:29 125.759348 57.862154 BFGS: 63 15:10:29 121.326796 57.471948 BFGS: 64 15:10:29 116.931255 57.083707 BFGS: 65 15:10:29 112.572616 56.698476 BFGS: 66 15:10:29 108.250606 56.316297 BFGS: 67 15:10:29 103.964991 55.938248 BFGS: 68 15:10:29 99.715363 55.564694 BFGS: 69 15:10:29 95.500742 55.194979 BFGS: 70 15:10:29 91.320788 54.828444 BFGS: 71 15:10:29 87.175378 54.464582 BFGS: 72 15:10:29 83.064334 54.103429 BFGS: 73 15:10:29 78.987179 53.745179 BFGS: 74 15:10:29 74.943158 53.389675 BFGS: 75 15:10:29 70.931678 53.037293 BFGS: 76 15:10:29 66.952386 52.687484 BFGS: 77 15:10:29 63.004984 52.340205 BFGS: 78 15:10:29 59.089113 51.993502 BFGS: 79 15:10:29 55.204286 51.648373 BFGS: 80 15:10:29 51.350323 51.305673 BFGS: 81 15:10:29 47.526813 50.965499 BFGS: 82 15:10:29 43.733411 50.627899 BFGS: 83 15:10:30 39.970176 50.292706 BFGS: 84 15:10:30 36.236997 49.960019 BFGS: 85 15:10:30 32.533503 49.629683 BFGS: 86 15:10:30 28.859230 49.301736 BFGS: 87 15:10:30 25.213832 48.976704 BFGS: 88 15:10:30 21.597176 48.653465 BFGS: 89 15:10:30 18.008979 48.331658 BFGS: 90 15:10:30 14.449045 48.011971 BFGS: 91 15:10:30 10.918101 47.694538 BFGS: 92 15:10:30 7.416091 47.379322 BFGS: 93 15:10:30 3.942521 47.067058 BFGS: 94 15:10:30 0.496734 46.756986 BFGS: 95 15:10:30 -2.921508 46.448951 BFGS: 96 15:10:30 -6.312451 46.142729 BFGS: 97 15:10:30 -9.676064 45.837916 BFGS: 98 15:10:30 -13.011801 45.535126 BFGS: 99 15:10:30 -16.319938 45.235210 BFGS: 100 15:10:30 -19.600490 44.937503 BFGS: 101 15:10:30 -22.853836 44.642579 BFGS: 102 15:10:30 -26.080694 44.349144 BFGS: 103 15:10:30 -29.281372 44.056684 BFGS: 104 15:10:30 -32.456283 43.766116 BFGS: 105 15:10:30 -35.605699 43.476343 BFGS: 106 15:10:30 -38.730735 43.188358 BFGS: 107 15:10:30 -41.831432 42.901959 BFGS: 108 15:10:30 -44.907945 42.616840 BFGS: 109 15:10:30 -47.960429 42.333439 BFGS: 110 15:10:30 -50.989018 42.052045 BFGS: 111 15:10:30 -53.993850 41.773027 BFGS: 112 15:10:30 -56.975037 41.495817 BFGS: 113 15:10:30 -59.932821 41.221628 BFGS: 114 15:10:30 -62.867598 40.949144 BFGS: 115 15:10:30 -65.779588 40.678247 BFGS: 116 15:10:30 -68.668979 40.408919 BFGS: 117 15:10:31 -71.535964 40.141987 BFGS: 118 15:10:31 -74.380524 39.876617 BFGS: 119 15:10:31 -77.202846 39.613130 BFGS: 120 15:10:31 -80.002913 39.349082 BFGS: 121 15:10:31 -82.780826 39.086229 BFGS: 122 15:10:31 -85.537653 38.824973 BFGS: 123 15:10:31 -88.273982 38.565193 BFGS: 124 15:10:31 -90.989917 38.306451 BFGS: 125 15:10:31 -93.685586 38.048260 BFGS: 126 15:10:31 -96.361217 37.791670 BFGS: 127 15:10:31 -99.016758 37.537129 BFGS: 128 15:10:31 -101.652283 37.283981 BFGS: 129 15:10:31 -104.267918 37.032408 BFGS: 130 15:10:31 -106.863746 36.782290 BFGS: 131 15:10:31 -109.439888 36.532885 BFGS: 132 15:10:31 -111.996722 36.283640 BFGS: 133 15:10:31 -114.534310 36.035656 BFGS: 134 15:10:31 -117.052694 35.788827 BFGS: 135 15:10:31 -119.551890 35.543285 BFGS: 136 15:10:31 -122.031979 35.298841 BFGS: 137 15:10:31 -124.493084 35.054839 BFGS: 138 15:10:31 -126.935288 34.811648 BFGS: 139 15:10:31 -129.358333 34.569384 BFGS: 140 15:10:31 -131.762165 34.328335 BFGS: 141 15:10:31 -134.146926 34.088480 BFGS: 142 15:10:31 -136.512706 33.849885 BFGS: 143 15:10:31 -138.859653 33.613141 BFGS: 144 15:10:31 -141.187723 33.379422 BFGS: 145 15:10:31 -143.496650 33.147790 BFGS: 146 15:10:31 -145.786610 32.920745 BFGS: 147 15:10:31 -148.057346 32.695102 BFGS: 148 15:10:31 -150.309066 32.470583 BFGS: 149 15:10:31 -152.541995 32.247578 BFGS: 150 15:10:31 -154.756221 32.025864 BFGS: 151 15:10:32 -156.951885 31.805258 BFGS: 152 15:10:32 -159.129135 31.584615 BFGS: 153 15:10:32 -161.288224 31.364622 BFGS: 154 15:10:32 -163.429349 31.145709 BFGS: 155 15:10:32 -165.552638 30.927867 BFGS: 156 15:10:32 -167.658219 30.711226 BFGS: 157 15:10:32 -169.746217 30.495707 BFGS: 158 15:10:32 -171.816757 30.281229 BFGS: 159 15:10:32 -173.869942 30.066597 BFGS: 160 15:10:32 -175.906012 29.852328 BFGS: 161 15:10:32 -177.925011 29.637897 BFGS: 162 15:10:32 -179.927108 29.422424 BFGS: 163 15:10:32 -181.912428 29.207785 BFGS: 164 15:10:32 -183.881072 28.994271 BFGS: 165 15:10:32 -185.833200 28.784592 BFGS: 166 15:10:32 -187.768607 28.575602 BFGS: 167 15:10:32 -189.687365 28.367375 BFGS: 168 15:10:32 -191.589577 28.160130 BFGS: 169 15:10:32 -193.475558 27.953847 BFGS: 170 15:10:32 -195.345591 27.748505 BFGS: 171 15:10:32 -197.199774 27.544099 BFGS: 172 15:10:32 -199.038206 27.340949 BFGS: 173 15:10:32 -200.860980 27.139389 BFGS: 174 15:10:32 -202.668194 26.938969 BFGS: 175 15:10:32 -204.459909 26.739201 BFGS: 176 15:10:32 -206.236149 26.540354 BFGS: 177 15:10:32 -207.997016 26.342424 BFGS: 178 15:10:32 -209.742624 26.145412 BFGS: 179 15:10:32 -211.473125 25.949308 BFGS: 180 15:10:32 -213.188607 25.754157 BFGS: 181 15:10:32 -214.889171 25.560082 BFGS: 182 15:10:32 -216.574923 25.367027 BFGS: 183 15:10:32 -218.245962 25.175145 BFGS: 184 15:10:32 -219.902346 24.984126 BFGS: 185 15:10:33 -221.544112 24.793863 BFGS: 186 15:10:33 -223.171332 24.603196 BFGS: 187 15:10:33 -224.784277 24.413629 BFGS: 188 15:10:33 -226.383062 24.225000 BFGS: 189 15:10:33 -227.967813 24.037768 BFGS: 190 15:10:33 -229.538662 23.849219 BFGS: 191 15:10:33 -231.095812 23.660811 BFGS: 192 15:10:33 -232.639379 23.473298 BFGS: 193 15:10:33 -234.169512 23.286654 BFGS: 194 15:10:33 -235.686299 23.100853 BFGS: 195 15:10:33 -237.189786 22.915898 BFGS: 196 15:10:33 -238.680029 22.731828 BFGS: 197 15:10:33 -240.157104 22.549167 BFGS: 198 15:10:33 -241.621042 22.367348 BFGS: 199 15:10:33 -243.071901 22.186836 BFGS: 200 15:10:33 -244.509736 22.007064 BFGS: 201 15:10:33 -245.934640 21.827770 BFGS: 202 15:10:33 -247.346673 21.650183 BFGS: 203 15:10:33 -248.745779 21.473881 BFGS: 204 15:10:33 -250.131990 21.298452 BFGS: 205 15:10:33 -251.505386 21.123899 BFGS: 206 15:10:33 -252.866049 20.950225 BFGS: 207 15:10:33 -254.214058 20.777433 BFGS: 208 15:10:33 -255.549496 20.605703 BFGS: 209 15:10:33 -256.872465 20.434421 BFGS: 210 15:10:33 -258.183030 20.263640 BFGS: 211 15:10:33 -259.481260 20.092553 BFGS: 212 15:10:33 -260.767255 19.920203 BFGS: 213 15:10:33 -262.041123 19.748628 BFGS: 214 15:10:33 -263.302913 19.577973 BFGS: 215 15:10:33 -264.552607 19.408253 BFGS: 216 15:10:33 -265.790241 19.239479 BFGS: 217 15:10:34 -267.015913 19.071650 BFGS: 218 15:10:34 -268.229686 18.904769 BFGS: 219 15:10:34 -269.431627 18.738843 BFGS: 220 15:10:34 -270.621811 18.574144 BFGS: 221 15:10:34 -271.800378 18.410977 BFGS: 222 15:10:34 -272.967438 18.247522 BFGS: 223 15:10:34 -274.123128 18.084904 BFGS: 224 15:10:34 -275.267569 17.925108 BFGS: 225 15:10:34 -276.400832 17.766985 BFGS: 226 15:10:34 -277.522982 17.610522 BFGS: 227 15:10:34 -278.634013 17.455281 BFGS: 228 15:10:34 -279.734009 17.301321 BFGS: 229 15:10:34 -280.823028 17.147980 BFGS: 230 15:10:34 -281.901152 16.995643 BFGS: 231 15:10:34 -282.968436 16.844152 BFGS: 232 15:10:34 -284.024893 16.693714 BFGS: 233 15:10:34 -285.070606 16.544847 BFGS: 234 15:10:34 -286.105648 16.397230 BFGS: 235 15:10:34 -287.130091 16.250647 BFGS: 236 15:10:34 -288.144005 16.105185 BFGS: 237 15:10:34 -289.147474 15.960850 BFGS: 238 15:10:34 -290.140583 15.817823 BFGS: 239 15:10:35 -291.123414 15.676129 BFGS: 240 15:10:35 -292.096043 15.535588 BFGS: 241 15:10:35 -293.058560 15.396211 BFGS: 242 15:10:35 -294.011053 15.257799 BFGS: 243 15:10:35 -294.953553 15.120384 BFGS: 244 15:10:35 -295.886123 14.984164 BFGS: 245 15:10:35 -296.808862 14.849153 BFGS: 246 15:10:35 -297.721870 14.715362 BFGS: 247 15:10:35 -298.625243 14.582691 BFGS: 248 15:10:35 -299.519055 14.450539 BFGS: 249 15:10:35 -300.403441 14.319802 BFGS: 250 15:10:35 -301.278496 14.189830 BFGS: 251 15:10:35 -302.144283 14.060486 BFGS: 252 15:10:36 -303.000862 13.932855 BFGS: 253 15:10:36 -303.848450 13.806771 BFGS: 254 15:10:36 -304.687188 13.682001 BFGS: 255 15:10:36 -305.517165 13.558553 BFGS: 256 15:10:36 -306.338471 13.436435 BFGS: 257 15:10:36 -307.151199 13.315657 BFGS: 258 15:10:36 -307.955442 13.196227 BFGS: 259 15:10:36 -308.751290 13.077658 BFGS: 260 15:10:36 -309.538801 12.958960 BFGS: 261 15:10:36 -310.318132 12.841639 BFGS: 262 15:10:36 -311.089372 12.726220 BFGS: 263 15:10:36 -311.852675 12.612450 BFGS: 264 15:10:36 -312.608131 12.500071 BFGS: 265 15:10:37 -313.355824 12.389078 BFGS: 266 15:10:37 -314.095825 12.279467 BFGS: 267 15:10:37 -314.828220 12.171758 BFGS: 268 15:10:37 -315.553097 12.065661 BFGS: 269 15:10:37 -316.270544 11.960972 BFGS: 270 15:10:37 -316.980653 11.857574 BFGS: 271 15:10:37 -317.683499 11.755530 BFGS: 272 15:10:37 -318.379174 11.654886 BFGS: 273 15:10:37 -319.067772 11.555428 BFGS: 274 15:10:37 -319.749383 11.457399 BFGS: 275 15:10:37 -320.424100 11.360809 BFGS: 276 15:10:37 -321.092017 11.265602 BFGS: 277 15:10:37 -321.753258 11.172648 BFGS: 278 15:10:38 -322.407877 11.080569 BFGS: 279 15:10:38 -323.055975 10.989867 BFGS: 280 15:10:38 -323.697655 10.900520 BFGS: 281 15:10:38 -324.333025 10.812626 BFGS: 282 15:10:38 -324.962245 10.726037 BFGS: 283 15:10:38 -325.585411 10.640732 BFGS: 284 15:10:38 -326.202619 10.556697 BFGS: 285 15:10:38 -326.813942 10.473134 BFGS: 286 15:10:38 -327.419425 10.390454 BFGS: 287 15:10:38 -328.019102 10.309005 BFGS: 288 15:10:38 -328.613069 10.228750 BFGS: 289 15:10:38 -329.201418 10.149660 BFGS: 290 15:10:38 -329.784239 10.071704 BFGS: 291 15:10:38 -330.361619 9.994853 BFGS: 292 15:10:38 -330.933645 9.919078 BFGS: 293 15:10:39 -331.500400 9.844345 BFGS: 294 15:10:39 -332.061967 9.770673 BFGS: 295 15:10:39 -332.618434 9.698043 BFGS: 296 15:10:39 -333.169884 9.626356 BFGS: 297 15:10:39 -333.716392 9.555579 BFGS: 298 15:10:39 -334.258033 9.485677 BFGS: 299 15:10:39 -334.794878 9.416618 BFGS: 300 15:10:39 -335.326995 9.348243 BFGS: 301 15:10:39 -335.854456 9.281342 BFGS: 302 15:10:39 -336.377395 9.216429 BFGS: 303 15:10:39 -336.895869 9.152217 BFGS: 304 15:10:39 -337.409948 9.088927 BFGS: 305 15:10:39 -337.919697 9.026367 BFGS: 306 15:10:39 -338.425175 8.964424 BFGS: 307 15:10:39 -338.926446 8.903224 BFGS: 308 15:10:40 -339.423577 8.842605 BFGS: 309 15:10:40 -339.916634 8.783016 BFGS: 310 15:10:40 -340.405672 8.724036 BFGS: 311 15:10:40 -340.890739 8.665550 BFGS: 312 15:10:40 -341.371882 8.607540 BFGS: 313 15:10:40 -341.849151 8.550092 BFGS: 314 15:10:40 -342.322602 8.493251 BFGS: 315 15:10:40 -342.792288 8.436854 BFGS: 316 15:10:40 -343.258256 8.380873 BFGS: 317 15:10:40 -343.720546 8.325296 BFGS: 318 15:10:40 -344.179199 8.270113 BFGS: 319 15:10:40 -344.634253 8.215316 BFGS: 320 15:10:40 -345.085745 8.160662 BFGS: 321 15:10:40 -345.533677 8.105262 BFGS: 322 15:10:40 -345.978090 8.050241 BFGS: 323 15:10:41 -346.419017 7.995587 BFGS: 324 15:10:41 -346.856488 7.941293 BFGS: 325 15:10:41 -347.290537 7.887354 BFGS: 326 15:10:41 -347.721193 7.833767 BFGS: 327 15:10:41 -348.148489 7.780517 BFGS: 328 15:10:41 -348.572448 7.727600 BFGS: 329 15:10:41 -348.993099 7.675018 BFGS: 330 15:10:41 -349.410473 7.622908 BFGS: 331 15:10:41 -349.824611 7.571241 BFGS: 332 15:10:41 -350.235542 7.519900 BFGS: 333 15:10:41 -350.643296 7.468883 BFGS: 334 15:10:41 -351.047903 7.418187 BFGS: 335 15:10:41 -351.449394 7.367944 BFGS: 336 15:10:41 -351.847812 7.318144 BFGS: 337 15:10:41 -352.243204 7.269016 BFGS: 338 15:10:41 -352.635604 7.220246 BFGS: 339 15:10:41 -353.025041 7.171802 BFGS: 340 15:10:42 -353.411543 7.123666 BFGS: 341 15:10:42 -353.795134 7.075625 BFGS: 342 15:10:42 -354.175821 7.027642 BFGS: 343 15:10:42 -354.553623 6.979964 BFGS: 344 15:10:42 -354.928568 6.932724 BFGS: 345 15:10:42 -355.300691 6.886010 BFGS: 346 15:10:42 -355.670020 6.839679 BFGS: 347 15:10:42 -356.036578 6.793637 BFGS: 348 15:10:42 -356.400387 6.747879 BFGS: 349 15:10:42 -356.761471 6.702401 BFGS: 350 15:10:42 -357.119854 6.657199 BFGS: 351 15:10:42 -357.475557 6.612271 BFGS: 352 15:10:43 -357.828604 6.567614 BFGS: 353 15:10:43 -358.179016 6.523227 BFGS: 354 15:10:43 -358.526814 6.479107 BFGS: 355 15:10:43 -358.872020 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-433.914050 0.379595 BFGS: 1444 15:11:55 -433.933806 0.378385 BFGS: 1445 15:11:55 -433.953491 0.377185 BFGS: 1446 15:11:55 -433.973105 0.375980 BFGS: 1447 15:11:55 -433.992647 0.374770 BFGS: 1448 15:11:55 -434.012115 0.373555 BFGS: 1449 15:11:55 -434.031509 0.372335 BFGS: 1450 15:11:55 -434.050829 0.371110 BFGS: 1451 15:11:55 -434.070076 0.369880 BFGS: 1452 15:11:55 -434.089248 0.368645 BFGS: 1453 15:11:55 -434.108346 0.367405 BFGS: 1454 15:11:56 -434.127369 0.366159 BFGS: 1455 15:11:56 -434.146318 0.364909 BFGS: 1456 15:11:56 -434.165192 0.363654 BFGS: 1457 15:11:56 -434.183991 0.362394 BFGS: 1458 15:11:56 -434.202716 0.361129 BFGS: 1459 15:11:56 -434.221365 0.359859 BFGS: 1460 15:11:56 -434.239940 0.358584 BFGS: 1461 15:11:56 -434.258439 0.357304 BFGS: 1462 15:11:56 -434.276862 0.356020 BFGS: 1463 15:11:56 -434.295210 0.354731 BFGS: 1464 15:11:56 -434.313483 0.353437 BFGS: 1465 15:11:56 -434.331679 0.352138 BFGS: 1466 15:11:56 -434.349800 0.350835 BFGS: 1467 15:11:56 -434.367844 0.349527 BFGS: 1468 15:11:56 -434.385813 0.348214 BFGS: 1469 15:11:56 -434.403705 0.346896 BFGS: 1470 15:11:57 -434.421520 0.345574 BFGS: 1471 15:11:57 -434.439260 0.344247 BFGS: 1472 15:11:57 -434.456922 0.342913 BFGS: 1473 15:11:57 -434.474508 0.341564 BFGS: 1474 15:11:57 -434.492019 0.340210 BFGS: 1475 15:11:57 -434.509445 0.338495 BFGS: 1476 15:11:57 -434.526776 0.336748 BFGS: 1477 15:11:57 -434.544012 0.334998 BFGS: 1478 15:11:57 -434.561152 0.333244 BFGS: 1479 15:11:57 -434.578198 0.331562 BFGS: 1480 15:11:57 -434.595154 0.329897 BFGS: 1481 15:11:57 -434.612018 0.328228 BFGS: 1482 15:11:57 -434.628791 0.326556 BFGS: 1483 15:11:57 -434.645473 0.324881 BFGS: 1484 15:11:57 -434.662063 0.323203 BFGS: 1485 15:11:58 -434.678562 0.321522 BFGS: 1486 15:11:58 -434.694969 0.319837 BFGS: 1487 15:11:58 -434.711285 0.318149 BFGS: 1488 15:11:58 -434.727508 0.316457 BFGS: 1489 15:11:58 -434.743639 0.314763 BFGS: 1490 15:11:58 -434.759678 0.313064 BFGS: 1491 15:11:58 -434.775625 0.311363 BFGS: 1492 15:11:58 -434.791479 0.309658 BFGS: 1493 15:11:58 -434.807241 0.307949 BFGS: 1494 15:11:58 -434.822910 0.306237 BFGS: 1495 15:11:58 -434.838487 0.304522 BFGS: 1496 15:11:58 -434.853970 0.302803 BFGS: 1497 15:11:58 -434.869361 0.301081 BFGS: 1498 15:11:58 -434.884658 0.299355 BFGS: 1499 15:11:58 -434.899862 0.297626 BFGS: 1500 15:11:58 -434.914973 0.295893 BFGS: 1501 15:11:59 -434.929990 0.294157 BFGS: 1502 15:11:59 -434.944914 0.292417 BFGS: 1503 15:11:59 -434.959743 0.290674 BFGS: 1504 15:11:59 -434.974479 0.288932 BFGS: 1505 15:11:59 -434.989119 0.287188 BFGS: 1506 15:11:59 -435.003663 0.285439 BFGS: 1507 15:11:59 -435.018112 0.283687 BFGS: 1508 15:11:59 -435.032465 0.281931 BFGS: 1509 15:11:59 -435.046721 0.280171 BFGS: 1510 15:11:59 -435.060882 0.278407 BFGS: 1511 15:11:59 -435.074948 0.276749 BFGS: 1512 15:11:59 -435.088924 0.275090 BFGS: 1513 15:11:59 -435.102808 0.273427 BFGS: 1514 15:11:59 -435.116600 0.271759 BFGS: 1515 15:11:59 -435.130301 0.270088 BFGS: 1516 15:11:59 -435.143911 0.268413 BFGS: 1517 15:11:59 -435.157428 0.266734 BFGS: 1518 15:12:00 -435.170854 0.265051 BFGS: 1519 15:12:00 -435.184188 0.263364 BFGS: 1520 15:12:00 -435.197429 0.261673 BFGS: 1521 15:12:00 -435.210579 0.259977 BFGS: 1522 15:12:00 -435.223637 0.258266 BFGS: 1523 15:12:00 -435.236604 0.256553 BFGS: 1524 15:12:00 -435.249480 0.254837 BFGS: 1525 15:12:00 -435.262265 0.253118 BFGS: 1526 15:12:00 -435.274958 0.251395 BFGS: 1527 15:12:00 -435.287561 0.249669 BFGS: 1528 15:12:00 -435.300072 0.247940 BFGS: 1529 15:12:00 -435.312492 0.246259 BFGS: 1530 15:12:00 -435.324823 0.244621 BFGS: 1531 15:12:00 -435.337065 0.242978 BFGS: 1532 15:12:00 -435.349219 0.241330 BFGS: 1533 15:12:00 -435.361285 0.239678 BFGS: 1534 15:12:00 -435.373262 0.238022 BFGS: 1535 15:12:01 -435.385149 0.236361 BFGS: 1536 15:12:01 -435.396948 0.234697 BFGS: 1537 15:12:01 -435.408658 0.233029 BFGS: 1538 15:12:01 -435.420279 0.231358 BFGS: 1539 15:12:01 -435.431810 0.229683 BFGS: 1540 15:12:01 -435.443252 0.228004 BFGS: 1541 15:12:01 -435.454605 0.226322 BFGS: 1542 15:12:01 -435.465868 0.224637 BFGS: 1543 15:12:01 -435.477041 0.222948 BFGS: 1544 15:12:01 -435.488125 0.221256 BFGS: 1545 15:12:01 -435.499119 0.219561 BFGS: 1546 15:12:01 -435.510023 0.217862 BFGS: 1547 15:12:01 -435.520837 0.216171 BFGS: 1548 15:12:01 -435.531566 0.214623 BFGS: 1549 15:12:01 -435.542212 0.213084 BFGS: 1550 15:12:01 -435.552776 0.211578 BFGS: 1551 15:12:01 -435.563260 0.210067 BFGS: 1552 15:12:01 -435.573663 0.208553 BFGS: 1553 15:12:02 -435.583986 0.207034 BFGS: 1554 15:12:02 -435.594227 0.205512 BFGS: 1555 15:12:02 -435.604387 0.203986 BFGS: 1556 15:12:02 -435.614466 0.202456 BFGS: 1557 15:12:02 -435.624464 0.200922 BFGS: 1558 15:12:02 -435.634382 0.199383 BFGS: 1559 15:12:02 -435.644221 0.197841 BFGS: 1560 15:12:02 -435.653983 0.196381 BFGS: 1561 15:12:02 -435.663667 0.194657 BFGS: 1562 15:12:02 -435.673255 0.192744 BFGS: 1563 15:12:02 -435.682748 0.190894 BFGS: 1564 15:12:02 -435.692146 0.189043 BFGS: 1565 15:12:02 -435.701449 0.187191 BFGS: 1566 15:12:02 -435.710658 0.185337 BFGS: 1567 15:12:02 -435.719773 0.183483 BFGS: 1568 15:12:02 -435.728792 0.181627 BFGS: 1569 15:12:02 -435.737717 0.179769 BFGS: 1570 15:12:03 -435.746547 0.177910 BFGS: 1571 15:12:03 -435.755282 0.176048 BFGS: 1572 15:12:03 -435.763922 0.174185 BFGS: 1573 15:12:03 -435.772466 0.172320 BFGS: 1574 15:12:03 -435.780916 0.170453 BFGS: 1575 15:12:03 -435.789270 0.168584 BFGS: 1576 15:12:03 -435.797529 0.166712 BFGS: 1577 15:12:03 -435.805692 0.164839 BFGS: 1578 15:12:03 -435.813760 0.162964 BFGS: 1579 15:12:03 -435.821732 0.161086 BFGS: 1580 15:12:03 -435.829609 0.159206 BFGS: 1581 15:12:03 -435.837390 0.157324 BFGS: 1582 15:12:03 -435.845075 0.155440 BFGS: 1583 15:12:04 -435.852664 0.153554 BFGS: 1584 15:12:04 -435.860157 0.151665 BFGS: 1585 15:12:04 -435.867555 0.149774 BFGS: 1586 15:12:04 -435.874856 0.147881 BFGS: 1587 15:12:04 -435.882061 0.145985 BFGS: 1588 15:12:04 -435.889170 0.144088 BFGS: 1589 15:12:04 -435.896182 0.142176 BFGS: 1590 15:12:04 -435.903097 0.140209 BFGS: 1591 15:12:04 -435.909914 0.138240 BFGS: 1592 15:12:04 -435.916633 0.136269 BFGS: 1593 15:12:04 -435.923253 0.134297 BFGS: 1594 15:12:05 -435.929775 0.132323 BFGS: 1595 15:12:05 -435.936198 0.130347 BFGS: 1596 15:12:05 -435.942522 0.128369 BFGS: 1597 15:12:05 -435.948748 0.126389 BFGS: 1598 15:12:05 -435.954876 0.124407 BFGS: 1599 15:12:05 -435.960904 0.122423 BFGS: 1600 15:12:05 -435.966834 0.120436 BFGS: 1601 15:12:05 -435.972664 0.118448 BFGS: 1602 15:12:05 -435.978396 0.116458 BFGS: 1603 15:12:05 -435.984029 0.114465 BFGS: 1604 15:12:05 -435.989563 0.112470 BFGS: 1605 15:12:05 -435.994997 0.110473 BFGS: 1606 15:12:05 -436.000332 0.108361 BFGS: 1607 15:12:05 -436.005553 0.106016 BFGS: 1608 15:12:06 -436.010659 0.103669 BFGS: 1609 15:12:06 -436.015649 0.101320 BFGS: 1610 15:12:06 -436.020522 0.098969 BFGS: 1611 15:12:06 -436.025278 0.096615 BFGS: 1612 15:12:06 -436.029919 0.094260 BFGS: 1613 15:12:06 -436.034442 0.091903 BFGS: 1614 15:12:06 -436.038850 0.089544 BFGS: 1615 15:12:06 -436.043141 0.087183 BFGS: 1616 15:12:06 -436.047316 0.084820 BFGS: 1617 15:12:06 -436.051374 0.082455 BFGS: 1618 15:12:06 -436.055315 0.080088 BFGS: 1619 15:12:06 -436.059141 0.077719 BFGS: 1620 15:12:06 -436.062849 0.075349 BFGS: 1621 15:12:06 -436.066442 0.073009 BFGS: 1622 15:12:07 -436.069921 0.070704 BFGS: 1623 15:12:07 -436.073287 0.068398 BFGS: 1624 15:12:07 -436.076540 0.066090 BFGS: 1625 15:12:07 -436.079680 0.063780 BFGS: 1626 15:12:07 -436.082706 0.061469 BFGS: 1627 15:12:07 -436.085620 0.059156 BFGS: 1628 15:12:07 -436.088421 0.056841 BFGS: 1629 15:12:07 -436.091109 0.054524 BFGS: 1630 15:12:07 -436.093682 0.052095 BFGS: 1631 15:12:07 -436.096135 0.050549 BFGS: 1632 15:12:07 -436.098466 0.050491 BFGS: 1633 15:12:07 -436.100677 0.050426 BFGS: 1634 15:12:07 -436.102766 0.050340 BFGS: 1635 15:12:07 -436.104735 0.050235 BFGS: 1636 15:12:07 -436.106584 0.050123 BFGS: 1637 15:12:08 -436.108313 0.050004 BFGS: 1638 15:12:08 -436.109922 0.049877 BFGS: 1639 15:12:08 -436.111410 0.049744 BFGS: 1640 15:12:08 -436.112779 0.049602 BFGS: 1641 15:12:08 -436.114028 0.049450 BFGS: 1642 15:12:08 -436.115158 0.049289 BFGS: 1643 15:12:08 -436.116170 0.049117 BFGS: 1644 15:12:08 -436.117062 0.048933 BFGS: 1645 15:12:08 -436.117837 0.048734 BFGS: 1646 15:12:08 -436.118495 0.048518 BFGS: 1647 15:12:08 -436.119037 0.048281 BFGS: 1648 15:12:08 -436.119465 0.048018 BFGS: 1649 15:12:08 -436.119782 0.047719 BFGS: 1650 15:12:08 -436.119993 0.047366 BFGS: 1651 15:12:09 -436.120115 0.046911 BFGS: 1652 15:12:09 -436.120180 0.046551 BFGS: 1653 15:12:09 -436.120369 0.045456 BFGS: 1654 15:12:09 -436.120781 0.042974 BFGS: 1655 15:12:09 -436.121620 0.037663 BFGS: 1656 15:12:09 -436.122929 0.028514 BFGS: 1657 15:12:09 -436.124101 0.036617 BFGS: 1658 15:12:09 -436.124577 0.039537 BFGS: 1659 15:12:09 -436.124883 0.039297 BFGS: 1660 15:12:09 -436.125079 0.036729 BFGS: 1661 15:12:09 -436.125188 0.031244 BFGS: 1662 15:12:09 -436.125246 0.026283 BFGS: 1663 15:12:09 -436.125389 0.011975 BFGS: 1664 15:12:09 -436.125450 0.014233 BFGS: 1665 15:12:09 -436.125469 0.014549 BFGS: 1666 15:12:10 -436.125473 0.014194 BFGS: 1667 15:12:10 -436.125479 0.013515 BFGS: 1668 15:12:10 -436.125492 0.012045 BFGS: 1669 15:12:10 -436.125521 0.009174 BFGS: 1670 15:12:10 -436.125564 0.007444 BFGS: 1671 15:12:10 -436.125604 0.008610 BFGS: 1672 15:12:10 -436.125623 0.006693 BFGS: 1673 15:12:10 -436.125628 0.004102 BFGS: 1674 15:12:10 -436.125630 0.001989 BFGS: 1675 15:12:10 -436.125631 0.000614 BFGS: 1676 15:12:10 -436.125631 0.000136 BFGS: 1677 15:12:11 -436.125631 0.000043 BFGS: 1678 15:12:11 -436.125631 0.000004 BFGS: 1679 15:12:11 -436.125631 0.000000 BFGS: 1680 15:12:11 -436.125631 0.000000 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