element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 23:14:01 -87.675456 24.9823 BFGS: 1 23:14:01 -92.793815 23.3020 BFGS: 2 23:14:01 -97.944173 21.7597 BFGS: 3 23:14:01 -103.687168 20.6590 BFGS: 4 23:14:01 -109.584783 18.5935 BFGS: 5 23:14:01 -116.033426 16.6924 BFGS: 6 23:14:01 -122.727259 14.6904 BFGS: 7 23:14:01 -129.116333 12.1001 BFGS: 8 23:14:01 -135.514298 11.0098 BFGS: 9 23:14:01 -140.658678 8.0996 BFGS: 10 23:14:01 -144.994609 6.0903 BFGS: 11 23:14:01 -148.245379 5.0021 BFGS: 12 23:14:01 -150.481512 4.0437 BFGS: 13 23:14:01 -151.785647 3.2643 BFGS: 14 23:14:01 -152.320598 2.7832 BFGS: 15 23:14:01 -152.437494 2.8788 BFGS: 16 23:14:01 -152.730820 2.7758 BFGS: 17 23:14:01 -152.940087 3.0459 BFGS: 18 23:14:01 -153.134435 3.3068 BFGS: 19 23:14:01 -153.343438 3.5070 BFGS: 20 23:14:01 -153.573562 3.6894 BFGS: 21 23:14:01 -153.822719 3.8681 BFGS: 22 23:14:01 -154.087102 4.0474 BFGS: 23 23:14:01 -154.363104 4.2343 BFGS: 24 23:14:01 -154.645306 4.5120 BFGS: 25 23:14:01 -154.931514 4.7801 BFGS: 26 23:14:01 -155.219711 5.0298 BFGS: 27 23:14:01 -155.508624 5.2629 BFGS: 28 23:14:01 -155.799752 5.4808 BFGS: 29 23:14:01 -156.091922 5.6745 BFGS: 30 23:14:01 -156.384930 5.8497 BFGS: 31 23:14:01 -156.677439 6.0502 BFGS: 32 23:14:01 -157.085994 6.3062 BFGS: 33 23:14:01 -157.756874 6.4142 BFGS: 34 23:14:01 -158.526793 6.3591 BFGS: 35 23:14:01 -159.395723 6.4141 BFGS: 36 23:14:01 -160.365615 6.6312 BFGS: 37 23:14:01 -161.442436 6.8557 BFGS: 38 23:14:01 -162.589244 7.0750 BFGS: 39 23:14:01 -163.813536 7.3018 BFGS: 40 23:14:01 -165.122032 7.5326 BFGS: 41 23:14:01 -166.525279 7.7717 BFGS: 42 23:14:01 -168.035398 8.0179 BFGS: 43 23:14:01 -169.662240 8.2720 BFGS: 44 23:14:01 -171.416834 8.5359 BFGS: 45 23:14:01 -173.305823 8.8062 BFGS: 46 23:14:01 -175.335549 9.0796 BFGS: 47 23:14:01 -177.502511 9.3494 BFGS: 48 23:14:01 -179.794301 9.6066 BFGS: 49 23:14:01 -182.182442 9.8296 BFGS: 50 23:14:01 -184.613925 9.9971 BFGS: 51 23:14:01 -186.994834 10.0796 BFGS: 52 23:14:01 -189.188685 10.0720 BFGS: 53 23:14:01 -191.118644 9.9354 BFGS: 54 23:14:02 -192.736290 9.7757 BFGS: 55 23:14:02 -194.118244 9.4877 BFGS: 56 23:14:02 -195.271650 9.2310 BFGS: 57 23:14:02 -196.270996 8.9570 BFGS: 58 23:14:02 -197.173063 8.7108 BFGS: 59 23:14:02 -198.009811 8.4840 BFGS: 60 23:14:02 -198.804383 8.2852 BFGS: 61 23:14:02 -199.570978 8.1042 BFGS: 62 23:14:02 -200.319557 7.9440 BFGS: 63 23:14:02 -201.056694 7.8021 BFGS: 64 23:14:02 -201.787232 7.6775 BFGS: 65 23:14:02 -202.514771 7.5775 BFGS: 66 23:14:02 -203.240904 7.4919 BFGS: 67 23:14:02 -203.966818 7.4135 BFGS: 68 23:14:02 -204.694437 7.3495 BFGS: 69 23:14:02 -205.423541 7.2989 BFGS: 70 23:14:02 -206.154491 7.2621 BFGS: 71 23:14:02 -206.887902 7.2342 BFGS: 72 23:14:02 -207.623039 7.2167 BFGS: 73 23:14:02 -208.363982 7.2106 BFGS: 74 23:14:02 -209.089111 7.2045 BFGS: 75 23:14:02 -209.792990 7.2044 BFGS: 76 23:14:02 -210.483449 7.2159 BFGS: 77 23:14:02 -211.156126 7.2233 BFGS: 78 23:14:02 -211.822561 7.2434 BFGS: 79 23:14:02 -212.477009 7.2614 BFGS: 80 23:14:02 -213.130081 7.2819 BFGS: 81 23:14:02 -213.770669 7.3016 BFGS: 82 23:14:02 -214.417895 7.3286 BFGS: 83 23:14:02 -215.051022 7.3533 BFGS: 84 23:14:02 -215.705943 7.3884 BFGS: 85 23:14:02 -216.335038 7.4275 BFGS: 86 23:14:02 -216.980062 7.4935 BFGS: 87 23:14:02 -217.644478 7.5414 BFGS: 88 23:14:02 -218.316834 7.5911 BFGS: 89 23:14:02 -218.989939 7.6371 BFGS: 90 23:14:02 -219.665287 7.6944 BFGS: 91 23:14:02 -220.344622 7.7423 BFGS: 92 23:14:02 -221.026894 7.7904 BFGS: 93 23:14:02 -221.713178 7.8397 BFGS: 94 23:14:02 -222.404153 7.8899 BFGS: 95 23:14:02 -223.100533 7.9416 BFGS: 96 23:14:02 -223.802841 7.9946 BFGS: 97 23:14:02 -224.511660 8.0578 BFGS: 98 23:14:02 -225.228879 8.1142 BFGS: 99 23:14:02 -225.953435 8.1726 BFGS: 100 23:14:02 -226.686350 8.2360 BFGS: 101 23:14:02 -227.426261 8.2970 BFGS: 102 23:14:02 -228.176414 8.3636 BFGS: 103 23:14:03 -228.936011 8.4310 BFGS: 104 23:14:03 -229.708360 8.5104 BFGS: 105 23:14:03 -230.492471 8.5756 BFGS: 106 23:14:03 -231.291330 8.6656 BFGS: 107 23:14:03 -232.094997 8.7233 BFGS: 108 23:14:03 -232.927958 8.8610 BFGS: 109 23:14:03 -233.730632 8.7847 BFGS: 110 23:14:03 -234.548254 8.7666 BFGS: 111 23:14:03 -235.430012 8.9137 BFGS: 112 23:14:03 -236.313374 9.0054 BFGS: 113 23:14:03 -237.224253 9.1315 BFGS: 114 23:14:03 -238.126409 9.2345 BFGS: 115 23:14:03 -239.027865 9.3611 BFGS: 116 23:14:03 -239.922979 9.4727 BFGS: 117 23:14:03 -240.814942 9.6004 BFGS: 118 23:14:03 -241.698903 9.7159 BFGS: 119 23:14:03 -242.579931 9.8479 BFGS: 120 23:14:03 -243.453116 9.9668 BFGS: 121 23:14:03 -244.324534 10.1091 BFGS: 122 23:14:03 -245.188840 10.2399 BFGS: 123 23:14:03 -246.052439 10.3851 BFGS: 124 23:14:03 -246.908571 10.5071 BFGS: 125 23:14:03 -247.768208 10.6683 BFGS: 126 23:14:03 -248.616800 10.7762 BFGS: 127 23:14:03 -249.481001 10.9939 BFGS: 128 23:14:03 -250.381214 11.4708 BFGS: 129 23:14:03 -251.238119 11.5995 BFGS: 130 23:14:03 -252.099736 11.7428 BFGS: 131 23:14:03 -252.965122 11.8899 BFGS: 132 23:14:03 -253.834628 12.0520 BFGS: 133 23:14:03 -254.711136 12.2115 BFGS: 134 23:14:03 -255.593315 12.3761 BFGS: 135 23:14:03 -256.482224 12.5407 BFGS: 136 23:14:03 -257.379029 12.7089 BFGS: 137 23:14:03 -258.284655 12.8805 BFGS: 138 23:14:03 -259.199972 13.0556 BFGS: 139 23:14:03 -260.125939 13.2417 BFGS: 140 23:14:03 -261.063924 13.4235 BFGS: 141 23:14:03 -262.013693 13.6093 BFGS: 142 23:14:03 -262.976271 13.8060 BFGS: 143 23:14:03 -263.952523 14.0053 BFGS: 144 23:14:03 -264.942088 14.2004 BFGS: 145 23:14:03 -265.945849 14.3999 BFGS: 146 23:14:04 -266.964144 14.6025 BFGS: 147 23:14:04 -267.997416 14.8083 BFGS: 148 23:14:04 -269.046027 15.0169 BFGS: 149 23:14:04 -270.110344 15.2396 BFGS: 150 23:14:04 -271.191272 15.4534 BFGS: 151 23:14:04 -272.291571 15.6707 BFGS: 152 23:14:04 -273.407001 15.8880 BFGS: 153 23:14:04 -274.538695 16.1072 BFGS: 154 23:14:04 -275.686776 16.3269 BFGS: 155 23:14:04 -276.851907 16.5543 BFGS: 156 23:14:04 -278.034770 16.7740 BFGS: 157 23:14:04 -279.233810 16.9928 BFGS: 158 23:14:04 -280.448995 17.2098 BFGS: 159 23:14:04 -281.680026 17.4240 BFGS: 160 23:14:04 -282.926479 17.6404 BFGS: 161 23:14:04 -284.187139 17.8443 BFGS: 162 23:14:04 -285.462186 18.0441 BFGS: 163 23:14:04 -286.749974 18.2422 BFGS: 164 23:14:04 -288.049950 18.4252 BFGS: 165 23:14:04 -289.360175 18.5993 BFGS: 166 23:14:04 -290.683859 18.7676 BFGS: 167 23:14:04 -292.013969 18.9247 BFGS: 168 23:14:04 -293.348592 19.0708 BFGS: 169 23:14:04 -294.685450 19.1943 BFGS: 170 23:14:04 -296.022804 19.3121 BFGS: 171 23:14:04 -297.359784 19.4364 BFGS: 172 23:14:04 -298.694734 19.5180 BFGS: 173 23:14:04 -300.027112 19.5918 BFGS: 174 23:14:04 -301.357871 19.6543 BFGS: 175 23:14:04 -302.689264 19.7188 BFGS: 176 23:14:04 -304.026187 19.7856 BFGS: 177 23:14:04 -305.378476 19.8606 BFGS: 178 23:14:04 -306.753149 19.9412 BFGS: 179 23:14:04 -308.156264 20.0402 BFGS: 180 23:14:04 -309.589589 20.1290 BFGS: 181 23:14:04 -311.052436 20.2223 BFGS: 182 23:14:04 -312.543720 20.3255 BFGS: 183 23:14:04 -314.062636 20.4170 BFGS: 184 23:14:05 -315.611707 20.5106 BFGS: 185 23:14:05 -317.189227 20.6019 BFGS: 186 23:14:05 -318.796760 20.7023 BFGS: 187 23:14:05 -320.431429 20.7872 BFGS: 188 23:14:05 -322.097066 20.8620 BFGS: 189 23:14:05 -323.792007 20.9305 BFGS: 190 23:14:05 -325.515849 20.9893 BFGS: 191 23:14:05 -327.269455 21.0379 BFGS: 192 23:14:05 -329.053403 21.0752 BFGS: 193 23:14:05 -330.870754 21.1052 BFGS: 194 23:14:05 -332.721274 21.1202 BFGS: 195 23:14:05 -334.607871 21.1219 BFGS: 196 23:14:05 -336.530250 21.1124 BFGS: 197 23:14:05 -338.488442 21.1054 BFGS: 198 23:14:05 -340.475156 21.0767 BFGS: 199 23:14:05 -342.492495 21.0500 BFGS: 200 23:14:05 -344.518487 21.0161 BFGS: 201 23:14:05 -346.533194 20.9661 BFGS: 202 23:14:05 -348.389276 20.9041 BFGS: 203 23:14:05 -350.267850 20.8520 BFGS: 204 23:14:05 -352.014437 20.7613 BFGS: 205 23:14:05 -353.777737 20.6799 BFGS: 206 23:14:05 -355.417698 20.5462 BFGS: 207 23:14:05 -357.094692 20.4159 BFGS: 208 23:14:05 -358.641887 20.2383 BFGS: 209 23:14:05 -360.234915 20.0622 BFGS: 210 23:14:05 -361.714590 19.8316 BFGS: 211 23:14:05 -363.219920 19.5877 BFGS: 212 23:14:05 -364.643255 19.2995 BFGS: 213 23:14:05 -366.078024 18.9918 BFGS: 214 23:14:05 -367.445061 18.6377 BFGS: 215 23:14:05 -368.821729 18.2637 BFGS: 216 23:14:05 -370.135223 17.8391 BFGS: 217 23:14:05 -371.461829 17.4046 BFGS: 218 23:14:06 -372.723549 16.9059 BFGS: 219 23:14:06 -374.003715 16.3760 BFGS: 220 23:14:06 -375.222297 15.7763 BFGS: 221 23:14:06 -376.454414 15.1480 BFGS: 222 23:14:06 -377.631904 14.4499 BFGS: 223 23:14:06 -378.817494 13.7075 BFGS: 224 23:14:06 -379.955312 12.9020 BFGS: 225 23:14:06 -381.094756 12.0309 BFGS: 226 23:14:06 -382.192539 11.0724 BFGS: 227 23:14:06 -383.259497 10.0771 BFGS: 228 23:14:06 -384.207251 9.0850 BFGS: 229 23:14:06 -385.081181 8.1251 BFGS: 230 23:14:06 -385.863053 7.1797 BFGS: 231 23:14:06 -386.588177 6.3027 BFGS: 232 23:14:06 -387.245428 5.7538 BFGS: 233 23:14:06 -387.861699 5.6613 BFGS: 234 23:14:06 -388.429572 5.5834 BFGS: 235 23:14:06 -388.969429 5.5122 BFGS: 236 23:14:06 -389.476998 5.4403 BFGS: 237 23:14:06 -389.964095 5.3676 BFGS: 238 23:14:06 -390.429943 5.3074 BFGS: 239 23:14:06 -390.882226 5.2510 BFGS: 240 23:14:06 -391.321167 5.2061 BFGS: 241 23:14:06 -391.751954 5.1662 BFGS: 242 23:14:06 -392.175446 5.1446 BFGS: 243 23:14:06 -392.594577 5.1206 BFGS: 244 23:14:06 -393.010419 5.1148 BFGS: 245 23:14:06 -393.426345 5.1160 BFGS: 246 23:14:06 -393.841259 5.1202 BFGS: 247 23:14:06 -394.256959 5.1246 BFGS: 248 23:14:07 -394.673583 5.1352 BFGS: 249 23:14:07 -395.092872 5.1504 BFGS: 250 23:14:07 -395.516157 5.1792 BFGS: 251 23:14:07 -395.944862 5.2027 BFGS: 252 23:14:07 -396.380549 5.2366 BFGS: 253 23:14:07 -396.824868 5.3492 BFGS: 254 23:14:07 -397.279029 5.6807 BFGS: 255 23:14:07 -397.745323 5.9848 BFGS: 256 23:14:07 -398.224552 6.2854 BFGS: 257 23:14:07 -398.719345 6.5584 BFGS: 258 23:14:07 -399.231644 6.8266 BFGS: 259 23:14:07 -399.759401 7.0253 BFGS: 260 23:14:07 -400.292269 7.2353 BFGS: 261 23:14:07 -400.852082 7.4606 BFGS: 262 23:14:07 -401.442606 7.6515 BFGS: 263 23:14:07 -402.059530 7.8228 BFGS: 264 23:14:07 -402.704346 7.9681 BFGS: 265 23:14:07 -403.377929 8.0803 BFGS: 266 23:14:07 -404.083069 8.1633 BFGS: 267 23:14:07 -404.821206 8.2225 BFGS: 268 23:14:07 -405.593864 8.2504 BFGS: 269 23:14:07 -406.401638 8.2405 BFGS: 270 23:14:07 -407.245308 8.2087 BFGS: 271 23:14:07 -408.126773 8.1485 BFGS: 272 23:14:07 -409.047750 8.0557 BFGS: 273 23:14:07 -410.008707 7.9303 BFGS: 274 23:14:07 -411.011868 7.9209 BFGS: 275 23:14:07 -412.053869 8.1492 BFGS: 276 23:14:08 -413.137915 8.3879 BFGS: 277 23:14:08 -414.263761 8.6407 BFGS: 278 23:14:08 -415.433727 8.8973 BFGS: 279 23:14:08 -416.644976 9.1637 BFGS: 280 23:14:08 -417.900457 9.4509 BFGS: 281 23:14:08 -419.193036 9.7287 BFGS: 282 23:14:08 -420.530451 10.0183 BFGS: 283 23:14:08 -421.908845 10.3142 BFGS: 284 23:14:08 -423.326550 10.6227 BFGS: 285 23:14:08 -424.782639 10.9355 BFGS: 286 23:14:08 -426.276127 11.2456 BFGS: 287 23:14:08 -427.808310 11.5593 BFGS: 288 23:14:08 -429.377419 11.8752 BFGS: 289 23:14:08 -430.983056 12.1996 BFGS: 290 23:14:08 -432.620012 12.5134 BFGS: 291 23:14:08 -434.294795 12.8392 BFGS: 292 23:14:08 -436.001382 13.1679 BFGS: 293 23:14:08 -437.737104 13.4819 BFGS: 294 23:14:08 -439.510075 13.8095 BFGS: 295 23:14:08 -441.309352 14.1139 BFGS: 296 23:14:08 -443.141718 14.4249 BFGS: 297 23:14:08 -445.002722 14.7259 BFGS: 298 23:14:08 -446.893350 15.0220 BFGS: 299 23:14:08 -448.812964 15.3203 BFGS: 300 23:14:08 -450.762790 15.6078 BFGS: 301 23:14:08 -452.741664 15.9225 BFGS: 302 23:14:09 -454.751522 16.2004 BFGS: 303 23:14:09 -456.788195 16.4825 BFGS: 304 23:14:09 -458.857505 16.7617 BFGS: 305 23:14:09 -460.958379 17.0276 BFGS: 306 23:14:09 -463.093253 17.2922 BFGS: 307 23:14:09 -465.264381 17.5623 BFGS: 308 23:14:09 -467.470830 17.8228 BFGS: 309 23:14:09 -469.721968 18.0935 BFGS: 310 23:14:09 -472.014347 18.3634 BFGS: 311 23:14:09 -474.357395 18.6372 BFGS: 312 23:14:09 -476.750788 18.9073 BFGS: 313 23:14:09 -479.201999 19.1820 BFGS: 314 23:14:09 -481.713495 19.4669 BFGS: 315 23:14:09 -484.289116 19.7635 BFGS: 316 23:14:09 -486.935223 20.0544 BFGS: 317 23:14:09 -489.655276 20.3540 BFGS: 318 23:14:09 -492.453679 20.6602 BFGS: 319 23:14:09 -495.332493 20.9698 BFGS: 320 23:14:09 -498.287405 21.2833 BFGS: 321 23:14:09 -501.334238 21.5947 BFGS: 322 23:14:09 -504.474346 21.9131 BFGS: 323 23:14:09 -507.707867 22.2744 BFGS: 324 23:14:09 -511.039818 22.6008 BFGS: 325 23:14:10 -514.475465 22.9214 BFGS: 326 23:14:10 -518.006869 23.2227 BFGS: 327 23:14:10 -521.647122 23.5172 BFGS: 328 23:14:10 -525.392004 23.8021 BFGS: 329 23:14:10 -529.240255 24.0817 BFGS: 330 23:14:10 -533.191276 24.3666 BFGS: 331 23:14:10 -537.236802 24.6070 BFGS: 332 23:14:10 -541.382429 24.8266 BFGS: 333 23:14:10 -545.623474 25.0021 BFGS: 334 23:14:10 -549.964458 25.1544 BFGS: 335 23:14:10 -554.391770 25.2980 BFGS: 336 23:14:10 -558.929321 25.8207 BFGS: 337 23:14:10 -563.572886 26.2751 BFGS: 338 23:14:10 -568.341003 26.6995 BFGS: 339 23:14:10 -573.277103 27.0822 BFGS: 340 23:14:10 -578.484911 27.4436 BFGS: 341 23:14:10 -582.946136 27.7444 BFGS: 342 23:14:10 -586.920275 28.0385 BFGS: 343 23:14:10 -590.380764 28.2122 BFGS: 344 23:14:10 -594.423151 28.5779 BFGS: 345 23:14:10 -598.089609 28.7944 BFGS: 346 23:14:11 -601.548212 28.9590 BFGS: 347 23:14:11 -604.909690 29.0852 BFGS: 348 23:14:11 -608.149572 29.1524 BFGS: 349 23:14:11 -611.314279 29.1654 BFGS: 350 23:14:11 -614.368342 29.1284 BFGS: 351 23:14:11 -617.371049 29.0360 BFGS: 352 23:14:11 -620.270750 28.8852 BFGS: 353 23:14:11 -623.124764 28.6676 BFGS: 354 23:14:11 -625.856587 28.4178 BFGS: 355 23:14:11 -628.572294 28.0867 BFGS: 356 23:14:11 -631.167320 27.7679 BFGS: 357 23:14:11 -633.761516 27.3447 BFGS: 358 23:14:11 -636.211173 26.9647 BFGS: 359 23:14:11 -638.689952 26.4587 BFGS: 360 23:14:11 -641.013925 26.0027 BFGS: 361 23:14:11 -643.390810 25.4376 BFGS: 362 23:14:11 -645.605378 24.9429 BFGS: 363 23:14:11 -647.861114 24.3547 BFGS: 364 23:14:11 -649.971541 23.8281 BFGS: 365 23:14:11 -652.108150 23.2214 BFGS: 366 23:14:12 -654.115876 22.6815 BFGS: 367 23:14:12 -656.126516 22.0938 BFGS: 368 23:14:12 -658.032846 21.5441 BFGS: 369 23:14:12 -659.936310 20.9490 BFGS: 370 23:14:12 -661.742200 20.3867 BFGS: 371 23:14:12 -663.531738 19.7952 BFGS: 372 23:14:12 -665.226213 19.2152 BFGS: 373 23:14:12 -666.888241 18.6093 BFGS: 374 23:14:12 -668.453937 18.0109 BFGS: 375 23:14:12 -669.967217 17.3854 BFGS: 376 23:14:12 -671.391456 16.7347 BFGS: 377 23:14:12 -672.749851 16.0711 BFGS: 378 23:14:12 -674.015328 15.3649 BFGS: 379 23:14:12 -675.203777 14.6291 BFGS: 380 23:14:12 -676.294934 13.8594 BFGS: 381 23:14:12 -677.297205 13.0577 BFGS: 382 23:14:12 -678.201450 12.2268 BFGS: 383 23:14:12 -679.021705 11.3474 BFGS: 384 23:14:12 -679.746095 10.4327 BFGS: 385 23:14:13 -680.387147 9.4974 BFGS: 386 23:14:13 -680.930221 8.4920 BFGS: 387 23:14:13 -681.397764 7.5139 BFGS: 388 23:14:13 -681.768253 6.4364 BFGS: 389 23:14:13 -682.072634 5.4617 BFGS: 390 23:14:13 -682.279108 4.2375 BFGS: 391 23:14:13 -682.431974 3.4184 BFGS: 392 23:14:13 -682.502613 2.0971 BFGS: 393 23:14:13 -682.546136 2.0500 BFGS: 394 23:14:13 -682.607152 2.2874 BFGS: 395 23:14:13 -682.745704 2.3285 BFGS: 396 23:14:13 -682.835671 2.0774 BFGS: 397 23:14:13 -682.898868 1.4473 BFGS: 398 23:14:13 -682.955154 1.1855 BFGS: 399 23:14:13 -682.996447 0.6991 BFGS: 400 23:14:13 -683.012549 0.2898 BFGS: 401 23:14:13 -683.016840 0.3497 BFGS: 402 23:14:14 -683.018637 0.3460 BFGS: 403 23:14:14 -683.021023 0.2212 BFGS: 404 23:14:14 -683.022686 0.2095 BFGS: 405 23:14:14 -683.023274 0.2170 BFGS: 406 23:14:14 -683.023451 0.2098 BFGS: 407 23:14:14 -683.023721 0.2429 BFGS: 408 23:14:14 -683.024379 0.3330 BFGS: 409 23:14:14 -683.025972 0.4943 BFGS: 410 23:14:14 -683.029634 0.7649 BFGS: 411 23:14:14 -683.035823 1.0605 BFGS: 412 23:14:14 -683.041029 1.1938 BFGS: 413 23:14:14 -683.045613 1.0231 BFGS: 414 23:14:14 -683.049799 0.4973 BFGS: 415 23:14:14 -683.051362 0.2701 BFGS: 416 23:14:14 -683.052476 0.2146 BFGS: 417 23:14:14 -683.058647 0.3241 BFGS: 418 23:14:14 -683.067850 0.6411 BFGS: 419 23:14:14 -683.080046 1.0488 BFGS: 420 23:14:15 -683.104623 1.7318 BFGS: 421 23:14:15 -683.155649 2.7762 BFGS: 422 23:14:15 -683.202773 3.8127 BFGS: 423 23:14:15 -683.246959 4.5107 BFGS: 424 23:14:15 -683.350467 5.4804 BFGS: 425 23:14:15 -683.430127 5.4267 BFGS: 426 23:14:15 -683.658020 5.3876 BFGS: 427 23:14:15 -683.898795 4.4724 BFGS: 428 23:14:15 -684.145673 3.2259 BFGS: 429 23:14:15 -684.326720 1.6838 BFGS: 430 23:14:15 -684.411686 0.4025 BFGS: 431 23:14:15 -684.418617 0.2799 BFGS: 432 23:14:15 -684.421262 0.1778 BFGS: 433 23:14:15 -684.423211 0.0788 BFGS: 434 23:14:15 -684.424310 0.0341 BFGS: 435 23:14:15 -684.424364 0.0188 BFGS: 436 23:14:15 -684.424376 0.0049 BFGS: 437 23:14:15 -684.424376 0.0010 BFGS: 438 23:14:16 -684.424376 0.0003 BFGS: 439 23:14:16 -684.424376 0.0001 BFGS: 440 23:14:16 -684.424376 0.0000 BFGS: 441 23:14:16 -684.424376 0.0000 BFGS: 442 23:14:16 -684.424376 0.0000 BFGS: 443 23:14:16 -684.424376 0.0000 BFGS: 444 23:14:16 -684.424376 0.0000 BFGS: 445 23:14:16 -684.424376 0.0000 BFGS: 446 23:14:16 -684.424376 0.0000 Minimization converged after 446 steps. Maximum force component: 4.462089739497597e-09 eV/Angstrom Maximum stress component: 5.344169490022724e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.32440116e-01 0.00000000e+00 0.00000000e+00] [4.67559884e-01 1.06076610e-34 5.00000000e-01] [3.24401164e-02 5.00000000e-01 0.00000000e+00] [9.67559884e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.74841605e-01 2.50000000e-01] [1.00000000e+00 6.25158395e-01 7.50000000e-01] [5.00000000e-01 8.74841605e-01 2.50000000e-01] [5.00000000e-01 1.25158395e-01 7.50000000e-01] [8.12319200e-01 4.32148159e-01 7.71823276e-01] [1.87680800e-01 5.67851841e-01 2.71823276e-01] [1.87680800e-01 4.32148159e-01 7.28176724e-01] [8.12319200e-01 5.67851841e-01 2.28176724e-01] [3.12319200e-01 9.32148159e-01 7.71823276e-01] [6.87680800e-01 6.78518415e-02 2.71823276e-01] [6.87680800e-01 9.32148159e-01 7.28176724e-01] [3.12319200e-01 6.78518415e-02 2.28176724e-01] [5.40419783e-01 3.30212191e-01 4.74596560e-01] [4.59580217e-01 6.69787809e-01 9.74596560e-01] [4.59580217e-01 3.30212191e-01 2.54034400e-02] [5.40419783e-01 6.69787809e-01 5.25403440e-01] [4.04197828e-02 8.30212191e-01 4.74596560e-01] [9.59580217e-01 1.69787809e-01 9.74596560e-01] [9.59580217e-01 8.30212191e-01 2.54034400e-02] [4.04197828e-02 1.69787809e-01 5.25403440e-01]] cellpar = Cell([3.449260015901787, 5.76041873733678, 4.322278452552434]) forces = [[ 1.47103379e-09 -4.54416914e-30 -3.40967649e-30] [-1.47103379e-09 0.00000000e+00 -6.81935299e-30] [ 1.47103379e-09 0.00000000e+00 0.00000000e+00] [-1.47103379e-09 0.00000000e+00 -2.72774119e-29] [ 0.00000000e+00 2.37842859e-09 -2.72774119e-29] [-1.36049319e-30 -2.37842859e-09 -2.04580590e-29] [ 1.02036989e-30 2.37842859e-09 -2.72774119e-29] [ 0.00000000e+00 -2.37842859e-09 1.36387060e-29] [-1.34048669e-09 -3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 -3.94021059e-10 4.41472743e-10] [-1.34048669e-09 3.94021059e-10 4.41472743e-10] [-1.34048669e-09 -3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 -3.94021059e-10 4.41472743e-10] [-1.34048669e-09 3.94021059e-10 4.41472743e-10] [ 8.07313160e-10 -3.25740363e-10 4.46208974e-09] [-8.07313160e-10 3.25740363e-10 4.46208974e-09] [-8.07313160e-10 -3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 -3.25740363e-10 4.46208974e-09] [-8.07313160e-10 3.25740363e-10 4.46208974e-09] [-8.07313160e-10 -3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 3.25740363e-10 -4.46208974e-09]] stress = [ 1.46635799e-10 4.77589003e-11 -5.34416949e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.5176823493947 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 23:14:17 -106.485031 22.1597 BFGS: 1 23:14:17 -120.253680 18.9815 BFGS: 2 23:14:17 -129.433779 23.2144 BFGS: 3 23:14:17 -139.314565 16.9559 BFGS: 4 23:14:17 -146.469180 14.1902 BFGS: 5 23:14:17 -151.975956 10.8706 BFGS: 6 23:14:17 -156.560302 9.0363 BFGS: 7 23:14:17 -159.504552 5.7298 BFGS: 8 23:14:17 -161.863168 3.6401 BFGS: 9 23:14:17 -163.307877 2.8972 BFGS: 10 23:14:17 -164.138584 3.6734 BFGS: 11 23:14:17 -164.732134 4.2088 BFGS: 12 23:14:18 -165.236158 4.6173 BFGS: 13 23:14:18 -165.708944 4.9495 BFGS: 14 23:14:18 -166.172206 5.2520 BFGS: 15 23:14:18 -166.632508 5.5049 BFGS: 16 23:14:18 -167.094902 5.7355 BFGS: 17 23:14:18 -167.560750 5.9515 BFGS: 18 23:14:18 -168.030458 6.1570 BFGS: 19 23:14:18 -168.503839 6.3547 BFGS: 20 23:14:18 -168.980382 6.5464 BFGS: 21 23:14:18 -169.459412 6.7336 BFGS: 22 23:14:18 -169.940199 6.9169 BFGS: 23 23:14:18 -170.422061 7.0971 BFGS: 24 23:14:18 -170.904472 7.2741 BFGS: 25 23:14:18 -171.387108 7.4479 BFGS: 26 23:14:18 -171.869803 7.6183 BFGS: 27 23:14:18 -172.352531 7.7848 BFGS: 28 23:14:18 -172.835253 7.9470 BFGS: 29 23:14:18 -173.318341 8.1059 BFGS: 30 23:14:18 -173.802253 8.2586 BFGS: 31 23:14:18 -174.286447 8.4058 BFGS: 32 23:14:18 -174.771284 8.5472 BFGS: 33 23:14:18 -175.257579 8.6842 BFGS: 34 23:14:18 -175.746894 8.8132 BFGS: 35 23:14:18 -176.239450 8.9354 BFGS: 36 23:14:18 -176.736944 9.0507 BFGS: 37 23:14:18 -177.241791 9.1590 BFGS: 38 23:14:18 -177.757594 9.2601 BFGS: 39 23:14:18 -178.291025 9.3597 BFGS: 40 23:14:18 -178.848110 9.5866 BFGS: 41 23:14:18 -179.441303 9.8283 BFGS: 42 23:14:18 -180.090000 10.0932 BFGS: 43 23:14:18 -180.824196 10.4064 BFGS: 44 23:14:18 -181.629588 10.7255 BFGS: 45 23:14:18 -182.556571 11.0758 BFGS: 46 23:14:18 -183.674332 11.4704 BFGS: 47 23:14:18 -185.071844 11.8948 BFGS: 48 23:14:18 -186.857845 12.3532 BFGS: 49 23:14:18 -189.137748 12.8070 BFGS: 50 23:14:18 -191.913969 13.1215 BFGS: 51 23:14:18 -194.695293 12.9126 BFGS: 52 23:14:18 -196.041460 12.1776 BFGS: 53 23:14:18 -196.714143 11.9735 BFGS: 54 23:14:18 -197.346514 11.9482 BFGS: 55 23:14:18 -197.987485 11.9754 BFGS: 56 23:14:18 -198.645704 12.0234 BFGS: 57 23:14:18 -199.322493 12.0799 BFGS: 58 23:14:18 -199.999258 12.1413 BFGS: 59 23:14:18 -200.674335 12.1748 BFGS: 60 23:14:18 -201.363263 12.2123 BFGS: 61 23:14:19 -202.072477 12.2629 BFGS: 62 23:14:19 -202.804920 12.3256 BFGS: 63 23:14:19 -203.562108 12.3989 BFGS: 64 23:14:19 -204.347271 12.4869 BFGS: 65 23:14:19 -205.163848 12.5773 BFGS: 66 23:14:19 -206.015975 12.6733 BFGS: 67 23:14:19 -206.909376 12.7765 BFGS: 68 23:14:19 -207.850374 12.8876 BFGS: 69 23:14:19 -208.846156 13.0075 BFGS: 70 23:14:19 -209.905038 13.1375 BFGS: 71 23:14:19 -211.036867 13.2790 BFGS: 72 23:14:19 -212.251436 13.4335 BFGS: 73 23:14:19 -213.561563 13.6041 BFGS: 74 23:14:19 -214.980009 13.7907 BFGS: 75 23:14:19 -216.522434 14.0026 BFGS: 76 23:14:19 -218.204449 14.2314 BFGS: 77 23:14:19 -220.047681 14.4927 BFGS: 78 23:14:19 -222.072774 14.7708 BFGS: 79 23:14:19 -224.304465 15.0790 BFGS: 80 23:14:19 -226.769496 15.4197 BFGS: 81 23:14:19 -229.498363 15.7954 BFGS: 82 23:14:19 -232.521658 16.2126 BFGS: 83 23:14:19 -235.871902 16.6652 BFGS: 84 23:14:19 -239.583846 17.1555 BFGS: 85 23:14:19 -243.692212 17.6627 BFGS: 86 23:14:19 -248.225940 18.1817 BFGS: 87 23:14:19 -253.189781 18.6856 BFGS: 88 23:14:19 -258.559351 19.1273 BFGS: 89 23:14:19 -264.247360 19.4301 BFGS: 90 23:14:19 -270.032405 19.5002 BFGS: 91 23:14:19 -275.391670 19.2975 BFGS: 92 23:14:19 -278.919644 19.0509 BFGS: 93 23:14:19 -281.729790 18.8163 BFGS: 94 23:14:19 -284.218336 18.5969 BFGS: 95 23:14:19 -286.542758 18.3762 BFGS: 96 23:14:19 -288.783571 18.1473 BFGS: 97 23:14:19 -290.980485 17.8668 BFGS: 98 23:14:19 -293.182469 17.4792 BFGS: 99 23:14:19 -295.383149 16.9226 BFGS: 100 23:14:20 -297.147587 16.2080 BFGS: 101 23:14:20 -298.396826 15.4727 BFGS: 102 23:14:20 -299.272398 14.8338 BFGS: 103 23:14:20 -299.944254 14.3370 BFGS: 104 23:14:20 -300.532719 13.9903 BFGS: 105 23:14:20 -301.101873 15.4570 BFGS: 106 23:14:20 -301.678537 16.7090 BFGS: 107 23:14:20 -302.273048 17.8252 BFGS: 108 23:14:20 -302.882821 18.8795 BFGS: 109 23:14:20 -303.650318 19.6216 BFGS: 110 23:14:20 -304.717897 20.0159 BFGS: 111 23:14:20 -306.254684 19.9300 BFGS: 112 23:14:20 -308.401403 19.8090 BFGS: 113 23:14:20 -310.126691 22.6997 BFGS: 114 23:14:20 -314.083712 18.8554 BFGS: 115 23:14:20 -316.925928 15.8759 BFGS: 116 23:14:20 -320.233358 17.0298 BFGS: 117 23:14:20 -323.992633 17.2709 BFGS: 118 23:14:20 -328.141198 16.6276 BFGS: 119 23:14:20 -331.615581 15.3865 BFGS: 120 23:14:20 -334.407377 13.7765 BFGS: 121 23:14:20 -336.998733 13.2184 BFGS: 122 23:14:20 -339.426624 12.6490 BFGS: 123 23:14:20 -341.976047 13.3200 BFGS: 124 23:14:20 -344.439799 15.0629 BFGS: 125 23:14:20 -347.013664 16.6856 BFGS: 126 23:14:20 -350.274509 18.1350 BFGS: 127 23:14:20 -354.262676 18.9846 BFGS: 128 23:14:20 -358.971820 21.9646 BFGS: 129 23:14:20 -364.366098 25.0344 BFGS: 130 23:14:20 -370.290782 27.1978 BFGS: 131 23:14:20 -376.377520 27.6654 BFGS: 132 23:14:20 -381.857984 24.2007 BFGS: 133 23:14:20 -386.555263 17.2789 BFGS: 134 23:14:20 -389.950665 16.6635 BFGS: 135 23:14:21 -392.566818 14.6296 BFGS: 136 23:14:21 -394.535896 12.5566 BFGS: 137 23:14:21 -395.964263 12.1094 BFGS: 138 23:14:21 -397.318073 12.3216 BFGS: 139 23:14:21 -398.663877 12.5987 BFGS: 140 23:14:21 -400.017912 12.8447 BFGS: 141 23:14:21 -401.389389 13.7449 BFGS: 142 23:14:21 -402.793620 14.8140 BFGS: 143 23:14:21 -404.244461 15.7246 BFGS: 144 23:14:21 -405.761346 16.4898 BFGS: 145 23:14:21 -407.400658 17.1096 BFGS: 146 23:14:21 -409.165489 17.4769 BFGS: 147 23:14:21 -410.542666 18.8136 BFGS: 148 23:14:21 -411.732343 20.0146 BFGS: 149 23:14:21 -412.825676 20.7979 BFGS: 150 23:14:21 -413.867680 21.2867 BFGS: 151 23:14:21 -414.883699 21.5502 BFGS: 152 23:14:21 -415.882999 21.6507 BFGS: 153 23:14:21 -416.875844 21.6132 BFGS: 154 23:14:21 -417.867462 21.4534 BFGS: 155 23:14:21 -418.862476 21.1859 BFGS: 156 23:14:21 -419.860764 20.8317 BFGS: 157 23:14:21 -420.868566 20.3925 BFGS: 158 23:14:21 -421.888330 19.8861 BFGS: 159 23:14:21 -422.920618 19.3407 BFGS: 160 23:14:21 -423.969586 18.7648 BFGS: 161 23:14:21 -425.031922 18.1990 BFGS: 162 23:14:21 -426.117607 17.6305 BFGS: 163 23:14:21 -427.224058 17.1047 BFGS: 164 23:14:21 -428.357077 16.6341 BFGS: 165 23:14:21 -429.519527 16.2417 BFGS: 166 23:14:22 -430.677587 15.9636 BFGS: 167 23:14:22 -431.792044 15.8004 BFGS: 168 23:14:22 -432.868113 15.7518 BFGS: 169 23:14:22 -433.915236 15.8001 BFGS: 170 23:14:22 -434.935895 15.9327 BFGS: 171 23:14:22 -435.933157 16.1393 BFGS: 172 23:14:22 -436.912949 16.4029 BFGS: 173 23:14:22 -437.877307 16.7143 BFGS: 174 23:14:22 -438.830884 17.0656 BFGS: 175 23:14:22 -439.774975 17.4501 BFGS: 176 23:14:22 -440.715546 17.8662 BFGS: 177 23:14:22 -441.654827 18.2931 BFGS: 178 23:14:22 -442.593881 18.7179 BFGS: 179 23:14:22 -443.535282 19.1325 BFGS: 180 23:14:22 -444.483843 19.5278 BFGS: 181 23:14:22 -445.444526 19.8985 BFGS: 182 23:14:22 -446.421498 20.2353 BFGS: 183 23:14:22 -447.421753 20.5402 BFGS: 184 23:14:22 -448.449784 20.8095 BFGS: 185 23:14:22 -449.512652 21.0412 BFGS: 186 23:14:22 -450.615676 21.2369 BFGS: 187 23:14:22 -451.764888 21.3970 BFGS: 188 23:14:22 -452.964976 21.5232 BFGS: 189 23:14:22 -454.222523 21.6155 BFGS: 190 23:14:22 -455.531885 21.6787 BFGS: 191 23:14:22 -456.890482 21.7174 BFGS: 192 23:14:22 -458.282698 21.7267 BFGS: 193 23:14:22 -459.689451 21.7155 BFGS: 194 23:14:22 -461.129921 21.4820 BFGS: 195 23:14:22 -462.549520 20.9320 BFGS: 196 23:14:23 -463.914287 20.3063 BFGS: 197 23:14:23 -465.210115 19.8038 BFGS: 198 23:14:23 -466.410509 19.4269 BFGS: 199 23:14:23 -467.458748 19.1652 BFGS: 200 23:14:23 -468.280927 18.9402 BFGS: 201 23:14:23 -468.816586 18.6514 BFGS: 202 23:14:23 -469.120103 18.3449 BFGS: 203 23:14:23 -470.084012 17.1754 BFGS: 204 23:14:23 -471.255000 15.3509 BFGS: 205 23:14:23 -472.462272 14.5412 BFGS: 206 23:14:23 -473.776327 14.5279 BFGS: 207 23:14:23 -475.470609 14.7701 BFGS: 208 23:14:23 -477.216518 14.8114 BFGS: 209 23:14:23 -479.058057 15.1324 BFGS: 210 23:14:23 -480.990059 17.1442 BFGS: 211 23:14:23 -483.040763 19.3390 BFGS: 212 23:14:23 -485.245555 21.5807 BFGS: 213 23:14:23 -487.484677 23.4879 BFGS: 214 23:14:23 -489.483234 24.6499 BFGS: 215 23:14:23 -491.300108 25.1110 BFGS: 216 23:14:23 -492.964221 24.9650 BFGS: 217 23:14:23 -494.502401 24.3300 BFGS: 218 23:14:23 -495.982153 23.4004 BFGS: 219 23:14:23 -497.450772 22.3350 BFGS: 220 23:14:23 -498.929788 21.2590 BFGS: 221 23:14:23 -500.417884 20.1767 BFGS: 222 23:14:23 -501.924031 19.1062 BFGS: 223 23:14:23 -503.449857 18.0090 BFGS: 224 23:14:24 -505.002059 16.8827 BFGS: 225 23:14:24 -506.570162 15.7099 BFGS: 226 23:14:24 -508.154114 14.4553 BFGS: 227 23:14:24 -509.749447 13.1299 BFGS: 228 23:14:24 -511.341522 11.9675 BFGS: 229 23:14:24 -512.903160 11.7971 BFGS: 230 23:14:24 -514.414933 11.5612 BFGS: 231 23:14:24 -515.839866 11.2470 BFGS: 232 23:14:24 -517.135087 10.8629 BFGS: 233 23:14:24 -518.269025 10.6665 BFGS: 234 23:14:24 -519.241146 10.6578 BFGS: 235 23:14:24 -520.092203 11.0757 BFGS: 236 23:14:24 -520.948507 12.0429 BFGS: 237 23:14:24 -522.028930 13.4928 BFGS: 238 23:14:24 -522.950432 13.9337 BFGS: 239 23:14:24 -523.784165 14.2449 BFGS: 240 23:14:24 -524.565498 14.4134 BFGS: 241 23:14:24 -525.307877 14.8652 BFGS: 242 23:14:24 -526.014889 15.2448 BFGS: 243 23:14:24 -526.677076 15.8070 BFGS: 244 23:14:24 -527.295389 16.9766 BFGS: 245 23:14:24 -527.870823 18.2651 BFGS: 246 23:14:24 -528.418533 19.4172 BFGS: 247 23:14:24 -528.927218 20.0666 BFGS: 248 23:14:24 -529.492414 20.5275 BFGS: 249 23:14:25 -530.173038 20.8127 BFGS: 250 23:14:25 -530.948717 21.0983 BFGS: 251 23:14:25 -531.790367 21.3978 BFGS: 252 23:14:25 -532.591527 21.7609 BFGS: 253 23:14:25 -533.284008 22.1268 BFGS: 254 23:14:25 -533.844532 22.4353 BFGS: 255 23:14:25 -534.315553 22.6792 BFGS: 256 23:14:25 -534.715937 22.8249 BFGS: 257 23:14:25 -535.076163 22.9189 BFGS: 258 23:14:25 -535.403275 22.9269 BFGS: 259 23:14:25 -535.711364 22.9315 BFGS: 260 23:14:25 -535.998000 22.8622 BFGS: 261 23:14:25 -536.270263 22.8015 BFGS: 262 23:14:25 -536.528716 22.6858 BFGS: 263 23:14:25 -536.777198 22.5820 BFGS: 264 23:14:25 -537.016891 22.4506 BFGS: 265 23:14:25 -537.247253 22.3192 BFGS: 266 23:14:25 -537.472209 22.1501 BFGS: 267 23:14:25 -537.691182 21.9988 BFGS: 268 23:14:25 -537.905000 21.8101 BFGS: 269 23:14:25 -538.113056 21.6277 BFGS: 270 23:14:25 -538.317865 21.4258 BFGS: 271 23:14:26 -538.515075 21.2372 BFGS: 272 23:14:26 -538.709120 21.0360 BFGS: 273 23:14:26 -538.892259 20.8325 BFGS: 274 23:14:26 -539.075245 20.6236 BFGS: 275 23:14:26 -539.241620 20.4109 BFGS: 276 23:14:26 -539.409904 20.2082 BFGS: 277 23:14:26 -539.557602 20.0059 BFGS: 278 23:14:26 -539.704329 20.1898 BFGS: 279 23:14:26 -539.832494 21.2726 BFGS: 280 23:14:26 -539.953705 22.4616 BFGS: 281 23:14:26 -540.054824 23.7124 BFGS: 282 23:14:26 -540.140866 25.0060 BFGS: 283 23:14:26 -540.194037 26.1107 BFGS: 284 23:14:26 -540.231279 26.7935 BFGS: 285 23:14:26 -540.277721 27.5099 BFGS: 286 23:14:26 -540.389877 28.2388 BFGS: 287 23:14:26 -540.618410 29.0446 BFGS: 288 23:14:26 -540.945203 29.2894 BFGS: 289 23:14:26 -541.388170 29.1563 BFGS: 290 23:14:26 -541.990095 28.3309 BFGS: 291 23:14:26 -542.843879 26.2215 BFGS: 292 23:14:26 -543.628098 22.6665 BFGS: 293 23:14:27 -544.173055 20.8640 BFGS: 294 23:14:27 -544.547928 20.8557 BFGS: 295 23:14:27 -544.948757 20.1328 BFGS: 296 23:14:27 -545.091751 19.3538 BFGS: 297 23:14:27 -545.156162 19.4158 BFGS: 298 23:14:27 -545.199839 20.3879 BFGS: 299 23:14:27 -545.215936 20.8098 BFGS: 300 23:14:27 -545.232584 21.3594 BFGS: 301 23:14:27 -545.237193 21.5014 BFGS: 302 23:14:27 -545.254322 21.6542 BFGS: 303 23:14:27 -545.295117 21.8498 BFGS: 304 23:14:27 -545.389637 22.0137 BFGS: 305 23:14:27 -545.650678 22.2215 BFGS: 306 23:14:27 -546.305091 22.1846 BFGS: 307 23:14:27 -547.298175 21.7745 BFGS: 308 23:14:27 -548.507836 21.1715 BFGS: 309 23:14:27 -549.839398 20.4714 BFGS: 310 23:14:27 -551.209530 19.7457 BFGS: 311 23:14:27 -552.588853 19.0150 BFGS: 312 23:14:27 -553.973879 18.2747 BFGS: 313 23:14:27 -555.348288 17.5287 BFGS: 314 23:14:28 -556.702913 16.7814 BFGS: 315 23:14:28 -558.024285 16.0307 BFGS: 316 23:14:28 -559.310382 15.2746 BFGS: 317 23:14:28 -560.545366 14.5229 BFGS: 318 23:14:28 -561.746823 14.1006 BFGS: 319 23:14:28 -562.902719 13.8233 BFGS: 320 23:14:28 -564.001814 13.5250 BFGS: 321 23:14:28 -565.043471 13.2068 BFGS: 322 23:14:28 -566.025164 12.8663 BFGS: 323 23:14:28 -566.942018 12.5038 BFGS: 324 23:14:28 -567.791690 12.1170 BFGS: 325 23:14:28 -568.569344 11.7041 BFGS: 326 23:14:28 -569.273717 11.2784 BFGS: 327 23:14:28 -569.889960 10.8247 BFGS: 328 23:14:28 -570.426951 10.3295 BFGS: 329 23:14:28 -570.887690 9.8259 BFGS: 330 23:14:28 -571.252922 9.3030 BFGS: 331 23:14:28 -571.521866 9.2030 BFGS: 332 23:14:28 -571.699919 9.6889 BFGS: 333 23:14:28 -571.786355 10.2201 BFGS: 334 23:14:28 -571.804653 10.3542 BFGS: 335 23:14:29 -571.811863 10.5870 BFGS: 336 23:14:29 -571.816261 10.5566 BFGS: 337 23:14:29 -571.822565 10.4638 BFGS: 338 23:14:29 -571.823579 10.4469 BFGS: 339 23:14:29 -571.823853 10.4484 BFGS: 340 23:14:29 -571.823908 10.4515 BFGS: 341 23:14:29 -571.824231 10.4596 BFGS: 342 23:14:29 -571.825487 10.4833 BFGS: 343 23:14:29 -571.827603 10.5071 BFGS: 344 23:14:29 -571.834266 10.5517 BFGS: 345 23:14:29 -571.850568 10.6065 BFGS: 346 23:14:29 -571.894180 10.7014 BFGS: 347 23:14:29 -572.004743 10.8017 BFGS: 348 23:14:29 -572.295317 10.8400 BFGS: 349 23:14:29 -572.945285 10.6735 BFGS: 350 23:14:29 -573.505842 10.4338 BFGS: 351 23:14:29 -574.063315 10.1751 BFGS: 352 23:14:29 -574.615284 9.8425 BFGS: 353 23:14:29 -575.168634 9.4814 BFGS: 354 23:14:29 -575.712993 9.0853 BFGS: 355 23:14:29 -576.238454 8.8262 BFGS: 356 23:14:29 -576.754833 8.6798 BFGS: 357 23:14:30 -577.245024 8.5119 BFGS: 358 23:14:30 -577.710462 8.3177 BFGS: 359 23:14:30 -578.142425 8.1305 BFGS: 360 23:14:30 -578.544743 7.9176 BFGS: 361 23:14:30 -578.906243 7.6984 BFGS: 362 23:14:30 -579.223237 7.4618 BFGS: 363 23:14:30 -579.496598 7.2293 BFGS: 364 23:14:30 -579.716554 6.9761 BFGS: 365 23:14:30 -579.883438 6.7237 BFGS: 366 23:14:30 -579.991987 6.4753 BFGS: 367 23:14:30 -580.036825 6.1966 BFGS: 368 23:14:30 -580.037740 6.1351 BFGS: 369 23:14:30 -580.037829 6.1235 BFGS: 370 23:14:30 -580.037997 6.0831 BFGS: 371 23:14:30 -580.038024 6.0830 BFGS: 372 23:14:30 -580.038040 6.0818 BFGS: 373 23:14:30 -580.038047 6.0818 BFGS: 374 23:14:30 -580.038049 6.0816 BFGS: 375 23:14:30 -580.038049 6.0815 BFGS: 376 23:14:30 -580.038049 6.0815 BFGS: 377 23:14:30 -580.038049 6.0814 BFGS: 378 23:14:30 -580.038049 6.0814 BFGS: 379 23:14:31 -580.038049 6.0812 BFGS: 380 23:14:31 -580.038050 6.0810 BFGS: 381 23:14:31 -580.038052 6.0806 BFGS: 382 23:14:31 -580.038057 6.0800 BFGS: 383 23:14:31 -580.038069 6.0790 BFGS: 384 23:14:31 -580.038102 6.0773 BFGS: 385 23:14:31 -580.038189 6.0745 BFGS: 386 23:14:31 -580.038415 6.0696 BFGS: 387 23:14:31 -580.039007 6.0609 BFGS: 388 23:14:31 -580.040555 6.0448 BFGS: 389 23:14:31 -580.044603 6.0135 BFGS: 390 23:14:31 -580.055151 5.9490 BFGS: 391 23:14:31 -580.082585 5.8440 BFGS: 392 23:14:31 -580.154100 5.5150 BFGS: 393 23:14:31 -580.292632 4.9201 BFGS: 394 23:14:31 -580.494030 5.1082 BFGS: 395 23:14:31 -580.755522 5.0150 BFGS: 396 23:14:31 -581.060509 4.5607 BFGS: 397 23:14:31 -581.385741 3.7105 BFGS: 398 23:14:31 -581.650745 2.5566 BFGS: 399 23:14:31 -581.814875 0.9444 BFGS: 400 23:14:31 -581.835055 0.2182 BFGS: 401 23:14:32 -581.837995 0.1092 BFGS: 402 23:14:32 -581.838791 0.0190 BFGS: 403 23:14:32 -581.838806 0.0041 BFGS: 404 23:14:32 -581.838806 0.0003 BFGS: 405 23:14:32 -581.838806 0.0001 BFGS: 406 23:14:32 -581.838806 0.0000 BFGS: 407 23:14:32 -581.838806 0.0000 BFGS: 408 23:14:32 -581.838806 0.0000 BFGS: 409 23:14:32 -581.838806 0.0000 BFGS: 410 23:14:32 -581.838806 0.0000 Minimization converged after 410 steps. Maximum force component: 1.0095537130610285e-08 eV/Angstrom Maximum stress component: 5.965713948074238e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 2.55763497e-31] [5.00000000e-01 2.80222809e-32 5.00000000e-01] [1.69309011e-12 5.00000000e-01 2.69630192e-31] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.38048300e-01 2.50000000e-01] [1.31480715e-32 1.61951700e-01 7.50000000e-01] [5.00000000e-01 3.38048300e-01 2.50000000e-01] [5.00000000e-01 6.61951700e-01 7.50000000e-01] [6.04102463e-01 8.57750288e-01 7.50000000e-01] [3.95897537e-01 1.42249712e-01 2.50000000e-01] [3.95897537e-01 8.57750288e-01 7.50000000e-01] [6.04102463e-01 1.42249712e-01 2.50000000e-01] [1.04102463e-01 3.57750288e-01 7.50000000e-01] [8.95897537e-01 6.42249712e-01 2.50000000e-01] [8.95897537e-01 3.57750288e-01 7.50000000e-01] [1.04102463e-01 6.42249712e-01 2.50000000e-01] [7.18351677e-01 1.29862909e-01 7.50000000e-01] [2.81648323e-01 8.70137091e-01 2.50000000e-01] [2.81648323e-01 1.29862909e-01 7.50000000e-01] [7.18351677e-01 8.70137091e-01 2.50000000e-01] [2.18351677e-01 6.29862909e-01 7.50000000e-01] [7.81648323e-01 3.70137091e-01 2.50000000e-01] [7.81648323e-01 6.29862909e-01 7.50000000e-01] [2.18351677e-01 3.70137091e-01 2.50000000e-01]] cellpar = Cell([6.134890236405164, 5.799668609822515, 3.100909053026041]) forces = [[-7.54616604e-09 -9.15026366e-30 0.00000000e+00] [ 7.54616604e-09 0.00000000e+00 0.00000000e+00] [-7.54616604e-09 0.00000000e+00 0.00000000e+00] [ 7.54616604e-09 0.00000000e+00 0.00000000e+00] [-1.51236721e-31 -3.06721933e-09 -1.52886620e-31] [ 0.00000000e+00 3.06721933e-09 0.00000000e+00] [ 0.00000000e+00 -3.06721933e-09 -3.05773240e-31] [ 0.00000000e+00 3.06721933e-09 -3.05773240e-31] [ 1.00955371e-08 -2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 -2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 -2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 -2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 2.65159788e-09 2.55056159e-09] [-4.45449713e-10 4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 -4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 4.78674094e-09 3.54314529e-10] [-4.45449713e-10 -4.78674094e-09 3.54314529e-10] [-4.45449713e-10 4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 -4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 4.78674094e-09 3.54314529e-10] [-4.45449713e-10 -4.78674094e-09 3.54314529e-10]] stress = [-2.59295309e-10 5.96571395e-10 5.02066958e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -24.243283602148704 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 23:14:33 -93.035966 24.3050 BFGS: 1 23:14:33 -101.622645 22.2179 BFGS: 2 23:14:33 -109.929780 19.2275 BFGS: 3 23:14:33 -118.933946 16.4972 BFGS: 4 23:14:33 -127.107216 14.9394 BFGS: 5 23:14:33 -134.059262 12.9363 BFGS: 6 23:14:33 -140.494691 12.0259 BFGS: 7 23:14:33 -145.677840 9.7483 BFGS: 8 23:14:33 -150.318896 9.3854 BFGS: 9 23:14:33 -153.678098 7.1501 BFGS: 10 23:14:33 -156.072552 5.6233 BFGS: 11 23:14:33 -157.553700 4.2029 BFGS: 12 23:14:33 -158.225296 4.2314 BFGS: 13 23:14:33 -158.613378 4.6339 BFGS: 14 23:14:33 -158.941020 4.8697 BFGS: 15 23:14:33 -159.257450 5.0333 BFGS: 16 23:14:33 -159.574026 5.1645 BFGS: 17 23:14:33 -159.893566 5.2818 BFGS: 18 23:14:34 -160.216742 5.3943 BFGS: 19 23:14:34 -160.543589 5.5068 BFGS: 20 23:14:34 -160.873858 5.6216 BFGS: 21 23:14:34 -161.207079 5.7456 BFGS: 22 23:14:34 -161.547208 5.8682 BFGS: 23 23:14:34 -161.897316 5.9860 BFGS: 24 23:14:34 -162.260393 6.1081 BFGS: 25 23:14:34 -162.639335 6.2194 BFGS: 26 23:14:34 -163.034646 6.3308 BFGS: 27 23:14:34 -163.447691 6.4379 BFGS: 28 23:14:34 -163.878915 6.5436 BFGS: 29 23:14:34 -164.329210 6.6530 BFGS: 30 23:14:34 -164.799570 6.7568 BFGS: 31 23:14:34 -165.290203 6.8655 BFGS: 32 23:14:34 -165.802596 6.9738 BFGS: 33 23:14:34 -166.336559 7.0799 BFGS: 34 23:14:34 -166.892391 7.1879 BFGS: 35 23:14:34 -167.470928 7.2980 BFGS: 36 23:14:34 -168.073206 7.4106 BFGS: 37 23:14:34 -168.700392 7.5258 BFGS: 38 23:14:34 -169.353704 7.6466 BFGS: 39 23:14:34 -170.035377 7.7712 BFGS: 40 23:14:34 -170.747519 7.8967 BFGS: 41 23:14:34 -171.490972 8.0267 BFGS: 42 23:14:34 -172.268186 8.1618 BFGS: 43 23:14:34 -173.082089 8.3023 BFGS: 44 23:14:34 -173.936217 8.4488 BFGS: 45 23:14:34 -174.834874 8.6019 BFGS: 46 23:14:34 -175.783348 8.7624 BFGS: 47 23:14:34 -176.788196 8.9311 BFGS: 48 23:14:34 -177.858023 9.1388 BFGS: 49 23:14:34 -178.998276 9.3253 BFGS: 50 23:14:34 -180.227401 9.5231 BFGS: 51 23:14:34 -181.530877 9.7276 BFGS: 52 23:14:34 -182.916819 10.0137 BFGS: 53 23:14:34 -184.399104 10.3278 BFGS: 54 23:14:34 -185.986179 10.6366 BFGS: 55 23:14:34 -187.676191 10.9353 BFGS: 56 23:14:34 -189.432629 11.1672 BFGS: 57 23:14:34 -191.163484 11.2629 BFGS: 58 23:14:34 -192.754545 11.1836 BFGS: 59 23:14:34 -194.118549 10.9541 BFGS: 60 23:14:34 -195.237060 10.7320 BFGS: 61 23:14:34 -196.254945 10.6803 BFGS: 62 23:14:34 -197.233170 10.6362 BFGS: 63 23:14:34 -198.192325 10.5967 BFGS: 64 23:14:34 -199.139362 10.5596 BFGS: 65 23:14:34 -200.077151 10.5230 BFGS: 66 23:14:35 -201.005625 10.4863 BFGS: 67 23:14:35 -201.924953 10.4488 BFGS: 68 23:14:35 -202.835322 10.4104 BFGS: 69 23:14:35 -203.737166 10.3726 BFGS: 70 23:14:35 -204.631673 10.3320 BFGS: 71 23:14:35 -205.519427 10.2903 BFGS: 72 23:14:35 -206.402500 10.2477 BFGS: 73 23:14:35 -207.281531 10.2117 BFGS: 74 23:14:35 -208.157395 10.1664 BFGS: 75 23:14:35 -209.032038 10.1195 BFGS: 76 23:14:35 -209.906673 10.0707 BFGS: 77 23:14:35 -210.782205 10.0194 BFGS: 78 23:14:35 -211.659016 9.9651 BFGS: 79 23:14:35 -212.536706 9.9069 BFGS: 80 23:14:35 -213.414282 9.8539 BFGS: 81 23:14:35 -214.291078 9.7860 BFGS: 82 23:14:35 -215.167326 9.7162 BFGS: 83 23:14:35 -216.042766 9.6366 BFGS: 84 23:14:35 -216.917872 9.5504 BFGS: 85 23:14:35 -217.793135 9.4571 BFGS: 86 23:14:35 -218.669171 9.3563 BFGS: 87 23:14:35 -219.546724 9.2475 BFGS: 88 23:14:35 -220.426678 9.1302 BFGS: 89 23:14:35 -221.310167 9.0123 BFGS: 90 23:14:35 -222.197836 8.8769 BFGS: 91 23:14:35 -223.092226 8.7357 BFGS: 92 23:14:35 -223.994659 8.8291 BFGS: 93 23:14:35 -224.908243 9.0366 BFGS: 94 23:14:35 -225.835949 9.2579 BFGS: 95 23:14:35 -226.780643 9.4994 BFGS: 96 23:14:35 -227.745569 9.7631 BFGS: 97 23:14:35 -228.734113 10.0600 BFGS: 98 23:14:35 -229.751432 10.4029 BFGS: 99 23:14:35 -230.782324 10.7794 BFGS: 100 23:14:35 -231.804499 11.1698 BFGS: 101 23:14:35 -232.811080 11.5759 BFGS: 102 23:14:35 -233.822205 11.9810 BFGS: 103 23:14:35 -234.858220 12.3898 BFGS: 104 23:14:35 -235.929694 12.8000 BFGS: 105 23:14:35 -236.988749 13.1905 BFGS: 106 23:14:35 -238.035225 13.5689 BFGS: 107 23:14:35 -239.072087 13.9417 BFGS: 108 23:14:35 -240.101881 14.3124 BFGS: 109 23:14:35 -241.129479 14.6860 BFGS: 110 23:14:36 -242.145279 15.0502 BFGS: 111 23:14:36 -243.158953 15.4198 BFGS: 112 23:14:36 -244.161156 15.7818 BFGS: 113 23:14:36 -245.145853 16.1319 BFGS: 114 23:14:36 -246.130670 16.4980 BFGS: 115 23:14:36 -247.086051 16.8326 BFGS: 116 23:14:36 -247.860866 16.9349 BFGS: 117 23:14:36 -249.065714 17.5588 BFGS: 118 23:14:36 -250.296364 18.1029 BFGS: 119 23:14:36 -251.511182 18.5897 BFGS: 120 23:14:36 -252.726067 19.0463 BFGS: 121 23:14:36 -253.900770 19.4687 BFGS: 122 23:14:36 -254.994273 19.8471 BFGS: 123 23:14:36 -255.927984 20.1477 BFGS: 124 23:14:36 -256.812193 20.4639 BFGS: 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20.6559 BFGS: 457 23:14:49 -655.105337 19.4351 BFGS: 458 23:14:49 -656.182317 18.0952 BFGS: 459 23:14:50 -657.255516 16.6047 BFGS: 460 23:14:50 -658.340014 14.9484 BFGS: 461 23:14:50 -659.450661 13.0761 BFGS: 462 23:14:50 -660.592276 10.9145 BFGS: 463 23:14:50 -661.742431 8.8363 BFGS: 464 23:14:50 -662.531779 9.3096 BFGS: 465 23:14:50 -662.749423 9.9166 BFGS: 466 23:14:50 -662.946352 11.2762 BFGS: 467 23:14:50 -663.046899 11.9726 BFGS: 468 23:14:50 -663.110206 12.0123 BFGS: 469 23:14:50 -663.147375 11.9120 BFGS: 470 23:14:50 -663.237149 11.7215 BFGS: 471 23:14:50 -663.330229 11.6292 BFGS: 472 23:14:50 -663.489241 11.4835 BFGS: 473 23:14:50 -663.597441 11.3123 BFGS: 474 23:14:50 -663.654036 11.1675 BFGS: 475 23:14:51 -663.679199 11.0925 BFGS: 476 23:14:51 -663.692866 11.0407 BFGS: 477 23:14:51 -663.700579 10.9822 BFGS: 478 23:14:51 -663.705800 10.9245 BFGS: 479 23:14:51 -663.712068 10.8485 BFGS: 480 23:14:51 -663.723544 10.7517 BFGS: 481 23:14:51 -663.750187 10.6162 BFGS: 482 23:14:51 -663.800032 10.5158 BFGS: 483 23:14:51 -663.862856 10.5880 BFGS: 484 23:14:51 -663.902665 10.9073 BFGS: 485 23:14:51 -663.911676 11.1176 BFGS: 486 23:14:51 -663.913200 11.1793 BFGS: 487 23:14:51 -663.913851 11.2208 BFGS: 488 23:14:51 -663.914104 11.2455 BFGS: 489 23:14:51 -663.914207 11.2690 BFGS: 490 23:14:51 -663.914237 11.2751 BFGS: 491 23:14:51 -663.914274 11.2869 BFGS: 492 23:14:51 -663.914308 11.2933 BFGS: 493 23:14:52 -663.914463 11.3121 BFGS: 494 23:14:52 -663.914802 11.3373 BFGS: 495 23:14:52 -663.915755 11.3811 BFGS: 496 23:14:52 -663.918180 11.4487 BFGS: 497 23:14:52 -663.924584 11.5559 BFGS: 498 23:14:52 -663.941231 11.7204 BFGS: 499 23:14:52 -663.984473 11.9493 BFGS: 500 23:14:52 -664.093833 12.2554 BFGS: 501 23:14:52 -664.371517 12.5602 BFGS: 502 23:14:52 -665.010425 12.5046 BFGS: 503 23:14:52 -666.232238 11.3550 BFGS: 504 23:14:52 -667.179975 9.8010 BFGS: 505 23:14:52 -667.890789 8.2765 BFGS: 506 23:14:52 -668.482986 6.6691 BFGS: 507 23:14:52 -668.958266 5.1291 BFGS: 508 23:14:52 -669.313187 3.7834 BFGS: 509 23:14:52 -669.525406 3.2400 BFGS: 510 23:14:52 -669.582246 4.4755 BFGS: 511 23:14:53 -669.589627 4.4812 BFGS: 512 23:14:53 -669.680079 4.3080 BFGS: 513 23:14:53 -669.738992 4.0001 BFGS: 514 23:14:53 -669.923572 2.9279 BFGS: 515 23:14:53 -670.092939 2.4356 BFGS: 516 23:14:53 -670.236852 1.6268 BFGS: 517 23:14:53 -670.302315 0.5560 BFGS: 518 23:14:53 -670.311880 0.2880 BFGS: 519 23:14:53 -670.314450 0.0591 BFGS: 520 23:14:53 -670.314519 0.0121 BFGS: 521 23:14:53 -670.314523 0.0030 BFGS: 522 23:14:53 -670.314524 0.0015 BFGS: 523 23:14:53 -670.314524 0.0003 BFGS: 524 23:14:53 -670.314524 0.0001 BFGS: 525 23:14:53 -670.314524 0.0000 BFGS: 526 23:14:53 -670.314524 0.0000 BFGS: 527 23:14:53 -670.314524 0.0000 BFGS: 528 23:14:53 -670.314524 0.0000 BFGS: 529 23:14:54 -670.314524 0.0000 BFGS: 530 23:14:54 -670.314524 0.0000 BFGS: 531 23:14:54 -670.314524 0.0000 Minimization converged after 531 steps. Maximum force component: 7.671642727621831e-09 eV/Angstrom Maximum stress component: 2.767537226523532e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.51591776e-01 0.00000000e+00 0.00000000e+00] [7.48408224e-01 0.00000000e+00 5.00000000e-01] [7.51591776e-01 5.00000000e-01 0.00000000e+00] [2.48408224e-01 5.00000000e-01 5.00000000e-01] [5.40139654e-36 9.81915846e-01 2.50000000e-01] [0.00000000e+00 1.80841538e-02 7.50000000e-01] [5.00000000e-01 4.81915846e-01 2.50000000e-01] [5.00000000e-01 5.18084154e-01 7.50000000e-01] [7.46812746e-01 1.53736040e-01 6.95267611e-01] [2.53187254e-01 8.46263960e-01 1.95267611e-01] [2.53187254e-01 1.53736040e-01 8.04732389e-01] [7.46812746e-01 8.46263960e-01 3.04732389e-01] [2.46812746e-01 6.53736040e-01 6.95267611e-01] [7.53187254e-01 3.46263960e-01 1.95267611e-01] [7.53187254e-01 6.53736040e-01 8.04732389e-01] [2.46812746e-01 3.46263960e-01 3.04732389e-01] [2.53678382e-01 1.46181512e-01 4.35007735e-01] [7.46321618e-01 8.53818488e-01 9.35007735e-01] [7.46321618e-01 1.46181512e-01 6.49922649e-02] [2.53678382e-01 8.53818488e-01 5.64992265e-01] [7.53678382e-01 6.46181512e-01 4.35007735e-01] [2.46321618e-01 3.53818488e-01 9.35007735e-01] [2.46321618e-01 6.46181512e-01 6.49922649e-02] [7.53678382e-01 3.53818488e-01 5.64992265e-01]] cellpar = Cell([2.4097495526111614, 7.9530637656861245, 4.600383586882557]) forces = [[-1.96737184e-09 0.00000000e+00 1.45162510e-29] [ 1.96737184e-09 0.00000000e+00 0.00000000e+00] [-1.96737184e-09 0.00000000e+00 5.80650042e-29] [ 1.96737184e-09 0.00000000e+00 0.00000000e+00] [ 9.50478607e-30 2.29790543e-09 -5.55700235e-29] [-1.52076577e-29 -2.29790543e-09 -5.80650042e-29] [ 1.52076577e-29 2.29790543e-09 -2.90325021e-29] [-1.52076577e-29 -2.29790543e-09 -5.80650042e-29] [ 2.75318701e-09 2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 -2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 -2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 -2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 -2.28001246e-09 1.17535442e-09] [-1.29843429e-09 7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 -7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 -7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 -7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 -7.67164273e-09 -8.76959276e-10]] stress = [-2.76753723e-10 8.32086568e-11 1.01600959e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -27.929771824627007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_20_abc_c, while relaxed is A2B_oC24_63_acg_g. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2