element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 16:52:51 -122.643458 4.9788 BFGS: 1 16:52:52 -123.572351 4.8595 BFGS: 2 16:52:52 -124.436589 4.7459 BFGS: 3 16:52:52 -125.249095 4.6309 BFGS: 4 16:52:52 -126.015491 4.5248 BFGS: 5 16:52:52 -126.742435 4.4408 BFGS: 6 16:52:52 -127.436783 4.3669 BFGS: 7 16:52:52 -128.100070 4.2873 BFGS: 8 16:52:52 -128.733714 4.2044 BFGS: 9 16:52:52 -129.336534 4.0687 BFGS: 10 16:52:52 -129.891980 3.9202 BFGS: 11 16:52:52 -130.420301 3.8017 BFGS: 12 16:52:52 -130.929272 3.6920 BFGS: 13 16:52:52 -131.422694 3.5837 BFGS: 14 16:52:52 -131.905065 3.4655 BFGS: 15 16:52:52 -132.374626 3.3367 BFGS: 16 16:52:52 -132.831579 3.2044 BFGS: 17 16:52:52 -133.277272 3.0685 BFGS: 18 16:52:52 -133.712467 2.9266 BFGS: 19 16:52:52 -134.137737 2.7804 BFGS: 20 16:52:52 -134.554494 2.6360 BFGS: 21 16:52:52 -134.966973 2.4926 BFGS: 22 16:52:52 -135.377055 2.3974 BFGS: 23 16:52:52 -135.785455 2.4191 BFGS: 24 16:52:52 -136.192538 2.4398 BFGS: 25 16:52:52 -136.598000 2.4521 BFGS: 26 16:52:52 -137.000490 2.4732 BFGS: 27 16:52:52 -137.396049 2.5016 BFGS: 28 16:52:52 -137.785753 2.5260 BFGS: 29 16:52:52 -138.170310 2.5454 BFGS: 30 16:52:53 -138.556685 2.5920 BFGS: 31 16:52:53 -138.966418 2.6340 BFGS: 32 16:52:53 -139.408445 2.6777 BFGS: 33 16:52:53 -139.880444 2.7189 BFGS: 34 16:52:53 -140.377814 2.7546 BFGS: 35 16:52:53 -140.895647 2.7801 BFGS: 36 16:52:53 -141.428157 2.7936 BFGS: 37 16:52:53 -141.967361 2.7995 BFGS: 38 16:52:53 -142.500976 2.7975 BFGS: 39 16:52:53 -143.018798 2.7830 BFGS: 40 16:52:53 -143.514742 2.7426 BFGS: 41 16:52:53 -143.986444 2.6886 BFGS: 42 16:52:53 -144.435301 2.6230 BFGS: 43 16:52:53 -144.862947 2.5431 BFGS: 44 16:52:53 -145.271950 2.4344 BFGS: 45 16:52:53 -145.666231 2.3189 BFGS: 46 16:52:53 -146.046818 2.2007 BFGS: 47 16:52:54 -146.414836 2.0804 BFGS: 48 16:52:54 -146.770966 1.9584 BFGS: 49 16:52:54 -147.115733 1.8357 BFGS: 50 16:52:54 -147.449715 1.7138 BFGS: 51 16:52:54 -147.773559 1.5934 BFGS: 52 16:52:54 -148.087447 1.4670 BFGS: 53 16:52:54 -148.391277 1.3398 BFGS: 54 16:52:54 -148.685061 1.2677 BFGS: 55 16:52:54 -148.964580 1.2420 BFGS: 56 16:52:54 -149.235418 1.2055 BFGS: 57 16:52:54 -149.499917 1.1619 BFGS: 58 16:52:54 -149.759787 1.1126 BFGS: 59 16:52:54 -150.016517 1.0576 BFGS: 60 16:52:54 -150.269562 0.9969 BFGS: 61 16:52:54 -150.521226 0.9306 BFGS: 62 16:52:54 -150.772951 0.8550 BFGS: 63 16:52:54 -151.024929 0.8349 BFGS: 64 16:52:54 -151.276815 0.8519 BFGS: 65 16:52:54 -151.524497 0.8426 BFGS: 66 16:52:54 -151.761360 0.8195 BFGS: 67 16:52:54 -151.985696 0.7781 BFGS: 68 16:52:54 -152.182343 0.6767 BFGS: 69 16:52:54 -152.346050 0.6411 BFGS: 70 16:52:54 -152.480728 0.6376 BFGS: 71 16:52:55 -152.595181 0.7567 BFGS: 72 16:52:55 -152.713016 0.7958 BFGS: 73 16:52:55 -152.850018 0.8713 BFGS: 74 16:52:55 -152.989342 1.0071 BFGS: 75 16:52:55 -153.149135 1.0792 BFGS: 76 16:52:55 -153.399240 1.1280 BFGS: 77 16:52:55 -153.749766 1.2613 BFGS: 78 16:52:55 -154.194884 1.3915 BFGS: 79 16:52:55 -154.762104 1.4280 BFGS: 80 16:52:55 -155.467543 1.6295 BFGS: 81 16:52:55 -156.301735 1.8539 BFGS: 82 16:52:55 -157.272201 2.0722 BFGS: 83 16:52:55 -158.386321 2.2864 BFGS: 84 16:52:55 -159.659070 2.5345 BFGS: 85 16:52:55 -161.097752 2.7841 BFGS: 86 16:52:55 -162.690016 3.0235 BFGS: 87 16:52:55 -164.425424 3.2449 BFGS: 88 16:52:55 -166.335464 3.5030 BFGS: 89 16:52:55 -168.646330 4.4132 BFGS: 90 16:52:55 -171.579976 3.6815 BFGS: 91 16:52:55 -173.785053 3.8833 BFGS: 92 16:52:55 -175.069064 3.8931 BFGS: 93 16:52:55 -177.759032 4.4875 BFGS: 94 16:52:55 -179.183962 5.1664 BFGS: 95 16:52:55 -180.575722 5.6078 BFGS: 96 16:52:55 -181.848435 5.4026 BFGS: 97 16:52:55 -183.007263 5.0847 BFGS: 98 16:52:55 -184.154709 4.7864 BFGS: 99 16:52:55 -185.316785 4.5018 BFGS: 100 16:52:55 -186.541797 4.4275 BFGS: 101 16:52:55 -187.915061 4.4944 BFGS: 102 16:52:55 -189.745622 4.7874 BFGS: 103 16:52:55 -190.859463 115.9577 BFGS: 104 16:52:55 -191.392189 307.6213 BFGS: 105 16:52:55 -193.448504 90.2088 BFGS: 106 16:52:55 -195.600269 91.4353 BFGS: 107 16:52:55 -197.805892 93.4986 BFGS: 108 16:52:55 -200.120913 96.3467 BFGS: 109 16:52:55 -202.586285 99.8359 BFGS: 110 16:52:55 -206.194417 103.7959 BFGS: 111 16:52:55 -209.863353 108.3535 BFGS: 112 16:52:55 -214.344162 119.2644 BFGS: 113 16:52:56 -219.210883 137.2123 BFGS: 114 16:52:56 -224.406935 171.8370 BFGS: 115 16:52:56 -228.398362 234.3651 BFGS: 116 16:52:56 -231.358503 202.1416 BFGS: 117 16:52:56 -233.983448 146.8537 BFGS: 118 16:52:56 -236.408627 82.7048 BFGS: 119 16:52:56 -237.915864 302.6500 BFGS: 120 16:52:56 -240.583414 11.2013 BFGS: 121 16:52:56 -243.156874 10.7944 BFGS: 122 16:52:56 -245.672947 9.9955 BFGS: 123 16:52:56 -247.467927 8.8330 BFGS: 124 16:52:56 -249.063438 8.2174 BFGS: 125 16:52:56 -250.877504 7.8272 BFGS: 126 16:52:56 -252.796835 7.8291 BFGS: 127 16:52:56 -254.764776 8.0974 BFGS: 128 16:52:56 -256.411131 158.5142 BFGS: 129 16:52:56 -254.886172 220.5912 BFGS: 130 16:52:56 -255.430763 56.9921 BFGS: 131 16:52:56 -256.567177 59.6138 BFGS: 132 16:52:56 -257.457793 62.9030 BFGS: 133 16:52:56 -258.209247 66.6670 BFGS: 134 16:52:56 -258.886051 70.9819 BFGS: 135 16:52:56 -259.523461 76.1522 BFGS: 136 16:52:56 -260.137973 82.5085 BFGS: 137 16:52:56 -260.738361 90.5967 BFGS: 138 16:52:56 -261.328155 101.4819 BFGS: 139 16:52:56 -261.915339 115.8437 BFGS: 140 16:52:56 -262.514450 137.6186 BFGS: 141 16:52:56 -263.167048 182.7797 BFGS: 142 16:52:56 -262.088114 1231.1939 BFGS: 143 16:52:56 -261.568458 1341.8819 BFGS: 144 16:52:57 -262.139835 545.6775 BFGS: 145 16:52:57 -264.729353 438.6809 BFGS: 146 16:52:57 -266.190415 326.6642 BFGS: 147 16:52:57 -267.065374 223.0192 BFGS: 148 16:52:57 -267.690140 145.0408 BFGS: 149 16:52:57 -268.208310 90.9740 BFGS: 150 16:52:57 -268.674414 54.8916 BFGS: 151 16:52:57 -269.109419 31.3871 BFGS: 152 16:52:57 -269.522076 19.1234 BFGS: 153 16:52:57 -269.916487 10.3838 BFGS: 154 16:52:57 -270.294754 9.7663 BFGS: 155 16:52:57 -270.657987 14.2894 BFGS: 156 16:52:57 -271.006765 17.5166 BFGS: 157 16:52:57 -271.341325 19.4934 BFGS: 158 16:52:57 -271.661669 20.4667 BFGS: 159 16:52:57 -271.967647 20.6552 BFGS: 160 16:52:57 -272.258978 20.2308 BFGS: 161 16:52:57 -272.535301 19.3266 BFGS: 162 16:52:57 -272.796214 18.0483 BFGS: 163 16:52:57 -273.041415 16.4836 BFGS: 164 16:52:57 -273.270828 14.7112 BFGS: 165 16:52:57 -273.484546 12.8084 BFGS: 166 16:52:57 -273.682801 10.8644 BFGS: 167 16:52:57 -273.865990 9.0120 BFGS: 168 16:52:57 -274.034765 7.4899 BFGS: 169 16:52:57 -274.190188 6.7144 BFGS: 170 16:52:57 -274.334002 7.1325 BFGS: 171 16:52:57 -274.469157 8.7800 BFGS: 172 16:52:57 -274.600646 11.3650 BFGS: 173 16:52:57 -274.736343 14.6537 BFGS: 174 16:52:57 -274.882987 18.3952 BFGS: 175 16:52:57 -275.078195 22.8039 BFGS: 176 16:52:57 -275.419607 28.4473 BFGS: 177 16:52:57 -275.856429 33.8533 BFGS: 178 16:52:57 -276.366877 38.6079 BFGS: 179 16:52:57 -276.960781 42.6863 BFGS: 180 16:52:57 -277.645853 46.2047 BFGS: 181 16:52:57 -278.443560 49.2311 BFGS: 182 16:52:57 -279.350660 51.8559 BFGS: 183 16:52:57 -280.338643 54.1352 BFGS: 184 16:52:57 -281.363697 56.1368 BFGS: 185 16:52:57 -282.432128 57.8702 BFGS: 186 16:52:57 -283.594023 60.8626 BFGS: 187 16:52:57 -284.858135 66.0000 BFGS: 188 16:52:57 -286.262716 73.2850 BFGS: 189 16:52:57 -287.840796 82.0967 BFGS: 190 16:52:57 -289.610578 90.9925 BFGS: 191 16:52:57 -291.574211 99.1155 BFGS: 192 16:52:57 -293.722983 128.6035 BFGS: 193 16:52:57 -296.056267 166.9543 BFGS: 194 16:52:57 -298.846370 188.3310 BFGS: 195 16:52:57 -301.740357 208.7574 BFGS: 196 16:52:57 -304.383243 206.7402 BFGS: 197 16:52:57 -307.019227 216.7958 BFGS: 198 16:52:57 -309.251520 80.5195 BFGS: 199 16:52:57 -309.540999 3016.3321 BFGS: 200 16:52:57 -311.866187 2012.1116 BFGS: 201 16:52:57 -313.262646 323.7814 BFGS: 202 16:52:57 -314.082884 261.6807 BFGS: 203 16:52:57 -314.653489 135.8156 BFGS: 204 16:52:57 -315.090985 86.3153 BFGS: 205 16:52:57 -315.273699 96.5377 BFGS: 206 16:52:57 -315.406273 82.8483 BFGS: 207 16:52:57 -315.539934 50.6351 BFGS: 208 16:52:57 -315.652561 37.6013 BFGS: 209 16:52:57 -315.758242 25.7140 BFGS: 210 16:52:57 -315.855837 55.0345 BFGS: 211 16:52:57 -315.940288 72.6351 BFGS: 212 16:52:57 -316.009576 80.3474 BFGS: 213 16:52:58 -316.066229 81.6594 BFGS: 214 16:52:58 -316.113068 78.8353 BFGS: 215 16:52:58 -316.151450 73.2130 BFGS: 216 16:52:58 -316.181889 65.5564 BFGS: 217 16:52:58 -316.199399 58.1094 BFGS: 218 16:52:58 -316.214580 44.5337 BFGS: 219 16:52:58 -316.228220 28.4053 BFGS: 220 16:52:58 -316.243937 28.9883 BFGS: 221 16:52:58 -316.266100 35.3123 BFGS: 222 16:52:58 -316.320379 41.4603 BFGS: 223 16:52:58 -316.378131 66.5382 BFGS: 224 16:52:58 -316.448670 116.8127 BFGS: 225 16:52:58 -313.331217 2168.5671 BFGS: 226 16:52:58 -315.189530 1374.5414 BFGS: 227 16:52:58 -316.483490 305.0544 BFGS: 228 16:52:58 -316.167733 383.9788 BFGS: 229 16:52:58 -316.478420 249.9037 BFGS: 230 16:52:58 -316.558254 279.9683 BFGS: 231 16:52:58 -316.586269 121.6630 BFGS: 232 16:52:58 -316.610902 53.7804 BFGS: 233 16:52:58 -316.622412 125.6718 BFGS: 234 16:52:58 -316.631161 66.0680 BFGS: 235 16:52:58 -316.639253 17.9694 BFGS: 236 16:52:58 -316.645657 17.2149 BFGS: 237 16:52:58 -316.649921 18.7646 BFGS: 238 16:52:58 -316.655718 48.3092 BFGS: 239 16:52:58 -316.662582 56.4845 BFGS: 240 16:52:58 -315.534784 43518.4631 BFGS: 241 16:52:58 -316.686560 98.4634 BFGS: 242 16:52:58 -316.692146 68.7996 BFGS: 243 16:52:58 -316.695524 9.7169 BFGS: 244 16:52:58 -316.699093 41.3238 BFGS: 245 16:52:58 -316.704051 37.5182 BFGS: 246 16:52:58 -316.706763 7.2715 BFGS: 247 16:52:58 -316.708492 7.8514 BFGS: 248 16:52:58 -316.714483 47.2725 BFGS: 249 16:52:58 -316.722429 84.7356 BFGS: 250 16:52:58 -316.743200 310.2591 BFGS: 251 16:52:58 -316.790804 270.2858 BFGS: 252 16:52:58 -310.106171 2932.3909 BFGS: 253 16:52:58 -316.292679 3369.7799 BFGS: 254 16:52:58 -309.660163 5166.5251 BFGS: 255 16:52:58 -311.561605 2935.7907 BFGS: 256 16:52:58 -312.869290 2902.9367 BFGS: 257 16:52:58 -313.864780 2973.4198 BFGS: 258 16:52:58 -315.227672 2924.3494 BFGS: 259 16:52:58 -316.421383 2308.7187 BFGS: 260 16:52:58 -316.759603 908.9501 BFGS: 261 16:52:58 -316.825017 1112.1769 BFGS: 262 16:52:58 -316.870724 778.8618 BFGS: 263 16:52:58 -316.930754 132.3055 BFGS: 264 16:52:58 -316.938211 64.1146 BFGS: 265 16:52:58 -316.940810 38.4544 BFGS: 266 16:52:58 -316.941138 27.8779 BFGS: 267 16:52:58 -316.941403 27.2812 BFGS: 268 16:52:58 -316.941660 27.9100 BFGS: 269 16:52:58 -316.942296 28.3649 BFGS: 270 16:52:58 -316.943825 30.0221 BFGS: 271 16:52:58 -316.947942 33.4346 BFGS: 272 16:52:58 -316.958577 38.5897 BFGS: 273 16:52:58 -316.974277 1315.7402 BFGS: 274 16:52:58 -316.794942 3561.7179 BFGS: 275 16:52:59 -313.246443 26595.5050 BFGS: 276 16:52:59 -306.914108 29164.3112 BFGS: 277 16:52:59 -315.703539 11175.9674 BFGS: 278 16:52:59 -316.474131 7601.7536 BFGS: 279 16:52:59 -316.795253 5048.2295 BFGS: 280 16:52:59 -316.998901 654.0299 BFGS: 281 16:52:59 -317.010751 225.3340 BFGS: 282 16:52:59 -317.015571 155.4452 BFGS: 283 16:52:59 -317.016313 57.2027 BFGS: 284 16:52:59 -317.016698 43.7416 BFGS: 285 16:52:59 -317.016866 44.6334 BFGS: 286 16:52:59 -317.016960 38.5439 BFGS: 287 16:52:59 -317.017121 32.8570 BFGS: 288 16:52:59 -317.017495 24.3281 BFGS: 289 16:52:59 -317.018512 19.2842 BFGS: 290 16:52:59 -317.021115 37.2630 Minimization stalled after 291 steps. Maximum force component: 34.35529801691819 eV/Angstrom Maximum stress component: 0.13967114373177097 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 9.52804825e-01 2.50000000e-01] [0.00000000e+00 4.71951746e-02 7.50000000e-01] [5.00000000e-01 4.52804825e-01 2.50000000e-01] [5.00000000e-01 5.47195175e-01 7.50000000e-01] [5.38899742e-32 6.37231331e-06 1.53388662e-05] [0.00000000e+00 9.99993628e-01 5.00015339e-01] [1.57175155e-30 6.37231331e-06 4.99984661e-01] [0.00000000e+00 9.99993628e-01 9.99984661e-01] [5.00000000e-01 5.00006372e-01 1.53388662e-05] [5.00000000e-01 4.99993628e-01 5.00015339e-01] [5.00000000e-01 5.00006372e-01 4.99984661e-01] [5.00000000e-01 4.99993628e-01 9.99984661e-01] [0.00000000e+00 8.72678692e-08 1.87753362e-07] [4.34932910e-35 9.99999913e-01 5.00000188e-01] [0.00000000e+00 8.72678692e-08 4.99999812e-01] [0.00000000e+00 9.99999913e-01 9.99999812e-01] [5.00000000e-01 5.00000087e-01 1.87753362e-07] [5.00000000e-01 4.99999913e-01 5.00000188e-01] [5.00000000e-01 5.00000087e-01 4.99999812e-01] [5.00000000e-01 4.99999913e-01 9.99999812e-01] [0.00000000e+00 1.25154142e-01 2.50000000e-01] [5.33258604e-34 8.74845858e-01 7.50000000e-01] [5.00000000e-01 6.25154142e-01 2.50000000e-01] [5.00000000e-01 3.74845858e-01 7.50000000e-01] [0.00000000e+00 7.82625483e-01 3.71684220e-01] [0.00000000e+00 2.17374517e-01 8.71684220e-01] [2.36568238e-35 7.82625483e-01 1.28315780e-01] [3.18725198e-35 2.17374517e-01 6.28315780e-01] [5.00000000e-01 2.82625483e-01 3.71684220e-01] [5.00000000e-01 7.17374517e-01 8.71684220e-01] [5.00000000e-01 2.82625483e-01 1.28315780e-01] [5.00000000e-01 7.17374517e-01 6.28315780e-01]] cellpar = Cell([[4.061736200016292, -3.1195456107684226e-35, 0.0], [1.1866321243686257e-34, 9.908214265377726, 0.0], [0.0, 0.0, 8.462975629427133]]) forces = [[-3.31966803e-36 -2.77187693e-01 -2.08628457e-31] [ 2.50357017e-32 2.77187693e-01 4.17256913e-31] [-3.31966803e-36 -2.77187693e-01 -2.08628457e-31] [ 5.00680837e-32 2.77187693e-01 0.00000000e+00] [-1.28168466e-29 -2.22923677e+01 1.73489931e+00] [ 4.48582955e-29 2.22923677e+01 1.73489931e+00] [-5.12665853e-29 -2.22923677e+01 -1.73489931e+00] [ 1.28168466e-29 2.22923677e+01 -1.73489931e+00] [ 7.68992105e-29 -2.22923677e+01 1.73489931e+00] [ 5.12665853e-29 2.22923677e+01 1.73489931e+00] [-5.12665853e-29 -2.22923677e+01 -1.73489931e+00] [-7.60981743e-29 2.22923677e+01 -1.73489931e+00] [-3.20455634e-30 -3.43552980e+01 1.97939473e+01] [ 4.11447504e-34 3.43552980e+01 1.97939473e+01] [-6.40870124e-30 -3.43552980e+01 -1.97939473e+01] [-1.28161681e-29 3.43552980e+01 -1.97939473e+01] [-4.11447504e-34 -3.43552980e+01 1.97939473e+01] [ 6.40870124e-30 3.43552980e+01 1.97939473e+01] [-4.11447504e-34 -3.43552980e+01 -1.97939473e+01] [-5.57555164e-30 3.43552980e+01 -1.97939473e+01] [-1.00111728e-31 1.48624711e+00 2.67044425e-29] [ 5.00469643e-32 -1.48624711e+00 -2.67044425e-29] [-1.00111728e-31 1.48624711e+00 2.67044425e-29] [ 1.00111728e-31 -1.48624711e+00 0.00000000e+00] [ 1.00119216e-31 -8.61061160e-01 1.45303594e+00] [-1.00119216e-31 8.61061160e-01 1.45303594e+00] [-1.00139840e-31 -8.61061160e-01 -1.45303594e+00] [ 1.00139840e-31 8.61061160e-01 -1.45303594e+00] [ 1.00119216e-31 -8.61061160e-01 1.45303594e+00] [-1.00119216e-31 8.61061160e-01 1.45303594e+00] [ 1.00119216e-31 -8.61061160e-01 -1.45303594e+00] [-1.00119216e-31 8.61061160e-01 -1.45303594e+00]] stress = [ 1.39671144e-01 4.86766057e-02 -7.34554021e-02 0.00000000e+00 0.00000000e+00 -7.84049301e-32] energy per atom = -9.906909832852401 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 16:53:00 -118.163228 4.1854 BFGS: 1 16:53:00 -119.966573 4.1696 BFGS: 2 16:53:00 -121.542004 4.1215 BFGS: 3 16:53:00 -122.930735 4.0497 BFGS: 4 16:53:00 -124.162253 3.9594 BFGS: 5 16:53:00 -125.258307 3.8548 BFGS: 6 16:53:01 -126.246717 3.7703 BFGS: 7 16:53:01 -127.181220 3.7017 BFGS: 8 16:53:01 -128.074028 3.6216 BFGS: 9 16:53:01 -128.926374 3.5292 BFGS: 10 16:53:01 -129.734408 3.4261 BFGS: 11 16:53:01 -130.497282 3.3131 BFGS: 12 16:53:01 -131.215516 3.2012 BFGS: 13 16:53:01 -131.902417 3.1377 BFGS: 14 16:53:01 -132.562510 3.0320 BFGS: 15 16:53:01 -133.122995 2.7672 BFGS: 16 16:53:01 -133.596970 2.5692 BFGS: 17 16:53:01 -134.014256 2.3944 BFGS: 18 16:53:01 -134.384999 2.2314 BFGS: 19 16:53:01 -134.714352 2.0779 BFGS: 20 16:53:01 -135.008312 1.9376 BFGS: 21 16:53:01 -135.271263 1.7990 BFGS: 22 16:53:01 -135.507479 1.6630 BFGS: 23 16:53:01 -135.724864 1.5443 BFGS: 24 16:53:01 -135.928870 1.4936 BFGS: 25 16:53:01 -136.120582 1.3964 BFGS: 26 16:53:01 -136.303644 1.3059 BFGS: 27 16:53:01 -136.488957 1.2667 BFGS: 28 16:53:01 -136.677524 1.2950 BFGS: 29 16:53:01 -136.872953 1.3476 BFGS: 30 16:53:01 -137.081918 1.4518 BFGS: 31 16:53:01 -137.317007 1.6102 BFGS: 32 16:53:01 -137.588013 1.8140 BFGS: 33 16:53:01 -137.901496 2.0217 BFGS: 34 16:53:01 -138.256179 2.2112 BFGS: 35 16:53:01 -138.653661 2.3790 BFGS: 36 16:53:01 -139.094079 2.5303 BFGS: 37 16:53:01 -139.570706 2.6703 BFGS: 38 16:53:01 -140.076869 2.7946 BFGS: 39 16:53:01 -140.604224 2.8996 BFGS: 40 16:53:01 -141.144165 2.9836 BFGS: 41 16:53:01 -141.688759 3.0456 BFGS: 42 16:53:01 -142.230746 3.0866 BFGS: 43 16:53:01 -142.762892 3.1002 BFGS: 44 16:53:01 -143.278568 3.0941 BFGS: 45 16:53:01 -143.773842 3.0696 BFGS: 46 16:53:01 -144.246687 3.0261 BFGS: 47 16:53:01 -144.696026 2.9644 BFGS: 48 16:53:01 -145.121263 2.8860 BFGS: 49 16:53:01 -145.521825 2.7951 BFGS: 50 16:53:01 -145.896729 2.6997 BFGS: 51 16:53:01 -146.248295 2.6012 BFGS: 52 16:53:01 -146.578894 2.4831 BFGS: 53 16:53:01 -146.890387 2.3577 BFGS: 54 16:53:01 -147.185592 2.2293 BFGS: 55 16:53:01 -147.467164 2.0989 BFGS: 56 16:53:01 -147.737091 1.9671 BFGS: 57 16:53:01 -147.997011 1.8347 BFGS: 58 16:53:01 -148.248341 1.7022 BFGS: 59 16:53:01 -148.492406 1.5710 BFGS: 60 16:53:01 -148.730564 1.4417 BFGS: 61 16:53:01 -148.964100 1.3142 BFGS: 62 16:53:01 -149.194287 1.1888 BFGS: 63 16:53:01 -149.422358 1.0661 BFGS: 64 16:53:01 -149.649515 0.9466 BFGS: 65 16:53:01 -149.876995 0.8311 BFGS: 66 16:53:01 -150.105633 0.7577 BFGS: 67 16:53:01 -150.335855 0.7326 BFGS: 68 16:53:01 -150.562947 0.7054 BFGS: 69 16:53:01 -150.785539 0.7276 BFGS: 70 16:53:02 -151.005871 0.7449 BFGS: 71 16:53:02 -151.222601 0.7500 BFGS: 72 16:53:02 -151.436401 0.7549 BFGS: 73 16:53:02 -151.646944 0.7546 BFGS: 74 16:53:02 -151.852210 0.7407 BFGS: 75 16:53:02 -152.047901 0.7065 BFGS: 76 16:53:02 -152.234131 0.6899 BFGS: 77 16:53:02 -152.402700 0.7340 BFGS: 78 16:53:02 -152.548291 0.7242 BFGS: 79 16:53:02 -152.673727 0.7104 BFGS: 80 16:53:02 -152.798512 0.6617 BFGS: 81 16:53:02 -152.940893 0.7991 BFGS: 82 16:53:02 -153.093390 0.9078 BFGS: 83 16:53:02 -153.314610 0.9946 BFGS: 84 16:53:02 -153.629697 1.1323 BFGS: 85 16:53:02 -154.036506 1.3536 BFGS: 86 16:53:02 -154.522503 1.5278 BFGS: 87 16:53:02 -155.106453 1.6279 BFGS: 88 16:53:02 -155.805614 1.6382 BFGS: 89 16:53:02 -156.622358 1.8691 BFGS: 90 16:53:02 -157.562950 2.0911 BFGS: 91 16:53:02 -158.643499 2.3273 BFGS: 92 16:53:02 -159.895946 2.5880 BFGS: 93 16:53:02 -161.321202 2.8447 BFGS: 94 16:53:02 -162.922585 3.0983 BFGS: 95 16:53:02 -164.710785 3.3357 BFGS: 96 16:53:02 -166.685872 3.7937 BFGS: 97 16:53:02 -169.324305 4.6530 BFGS: 98 16:53:02 -171.854144 3.7968 BFGS: 99 16:53:02 -174.281535 4.2915 BFGS: 100 16:53:02 -177.061502 4.6297 BFGS: 101 16:53:02 -179.880247 7.0624 BFGS: 102 16:53:02 -182.712878 18.6314 BFGS: 103 16:53:02 -181.021947 755.9737 BFGS: 104 16:53:02 -185.825980 4.9114 BFGS: 105 16:53:02 -188.198082 14.7292 BFGS: 106 16:53:02 -190.562712 27.6878 BFGS: 107 16:53:02 -192.905241 42.1104 BFGS: 108 16:53:02 -195.238210 52.8979 BFGS: 109 16:53:02 -197.505536 65.3497 BFGS: 110 16:53:02 -199.682199 73.5898 BFGS: 111 16:53:02 -201.761794 81.0654 BFGS: 112 16:53:02 -203.881289 81.2974 BFGS: 113 16:53:02 -206.986320 65.7574 BFGS: 114 16:53:02 -209.776079 53.7339 BFGS: 115 16:53:02 -213.294137 35.0484 BFGS: 116 16:53:02 -216.405925 32.1720 BFGS: 117 16:53:02 -219.461976 30.6906 BFGS: 118 16:53:02 -222.214543 34.5321 BFGS: 119 16:53:02 -224.294984 41.0918 BFGS: 120 16:53:02 -225.996849 40.1347 BFGS: 121 16:53:02 -227.793788 25.0646 BFGS: 122 16:53:02 -229.435371 12.7886 BFGS: 123 16:53:02 -230.982633 12.5837 BFGS: 124 16:53:02 -232.452265 22.4893 BFGS: 125 16:53:02 -233.928149 29.2419 BFGS: 126 16:53:03 -235.490065 35.2291 BFGS: 127 16:53:03 -237.268787 44.9203 BFGS: 128 16:53:03 -239.500258 62.3315 BFGS: 129 16:53:03 -242.620398 76.6814 BFGS: 130 16:53:03 -245.419478 21.9462 BFGS: 131 16:53:03 -246.474557 64.9937 BFGS: 132 16:53:03 -249.152992 104.1589 BFGS: 133 16:53:03 -251.293810 252.1108 BFGS: 134 16:53:03 -253.672919 142.6076 BFGS: 135 16:53:03 -255.683383 124.7347 BFGS: 136 16:53:03 -257.509047 139.9878 BFGS: 137 16:53:03 -259.319462 130.6341 BFGS: 138 16:53:03 -260.768559 132.6274 BFGS: 139 16:53:03 -261.910368 120.8858 BFGS: 140 16:53:03 -262.862705 124.4155 BFGS: 141 16:53:03 -263.742635 109.5177 BFGS: 142 16:53:03 -264.598971 118.0290 BFGS: 143 16:53:03 -265.473146 114.5789 BFGS: 144 16:53:03 -266.346185 109.3182 BFGS: 145 16:53:03 -267.236818 108.6243 BFGS: 146 16:53:03 -268.170058 91.3014 BFGS: 147 16:53:03 -269.027403 191.4241 BFGS: 148 16:53:03 -270.281239 501.3609 BFGS: 149 16:53:03 -271.605333 171.3278 BFGS: 150 16:53:03 -272.803966 137.6802 BFGS: 151 16:53:03 -273.899464 108.7382 BFGS: 152 16:53:03 -274.524046 111.8084 BFGS: 153 16:53:04 -275.090328 118.6238 BFGS: 154 16:53:04 -275.649233 122.7947 BFGS: 155 16:53:04 -276.207255 125.8504 BFGS: 156 16:53:04 -276.765847 127.8760 BFGS: 157 16:53:04 -277.326532 128.8099 BFGS: 158 16:53:04 -277.890302 128.7412 BFGS: 159 16:53:04 -278.457915 127.9085 BFGS: 160 16:53:04 -279.053624 126.7916 BFGS: 161 16:53:04 -279.646626 126.6054 BFGS: 162 16:53:04 -280.234379 126.6319 BFGS: 163 16:53:04 -280.810668 125.9060 BFGS: 164 16:53:04 -281.377402 125.1124 BFGS: 165 16:53:04 -281.958709 124.7668 BFGS: 166 16:53:04 -282.541635 124.5902 BFGS: 167 16:53:04 -283.114267 123.7417 BFGS: 168 16:53:04 -283.665995 122.6211 BFGS: 169 16:53:04 -284.192540 121.1284 BFGS: 170 16:53:04 -284.697059 119.8763 BFGS: 171 16:53:04 -285.183149 119.3390 BFGS: 172 16:53:05 -285.662970 118.6092 BFGS: 173 16:53:05 -286.174574 118.0526 BFGS: 174 16:53:05 -286.707724 117.1691 BFGS: 175 16:53:05 -287.264567 116.7503 BFGS: 176 16:53:05 -287.831623 116.1818 BFGS: 177 16:53:05 -288.424846 115.4349 BFGS: 178 16:53:05 -289.021471 115.2341 BFGS: 179 16:53:05 -289.644674 113.8954 BFGS: 180 16:53:05 -290.266085 113.7137 BFGS: 181 16:53:05 -290.865661 113.0173 BFGS: 182 16:53:05 -291.444308 113.4752 BFGS: 183 16:53:05 -292.007252 113.7745 BFGS: 184 16:53:05 -292.557662 114.3251 BFGS: 185 16:53:05 -293.099580 114.9692 BFGS: 186 16:53:05 -293.657177 115.3551 BFGS: 187 16:53:05 -294.195632 115.7735 BFGS: 188 16:53:05 -294.705365 116.7185 BFGS: 189 16:53:05 -295.187970 118.1857 BFGS: 190 16:53:05 -295.653240 120.2234 BFGS: 191 16:53:05 -296.111060 122.8189 BFGS: 192 16:53:05 -296.567356 125.9648 BFGS: 193 16:53:06 -297.024694 129.6869 BFGS: 194 16:53:06 -297.483751 134.0465 BFGS: 195 16:53:06 -297.944302 139.1383 BFGS: 196 16:53:06 -298.405993 145.0859 BFGS: 197 16:53:06 -298.867730 152.0529 BFGS: 198 16:53:06 -299.328848 160.2356 BFGS: 199 16:53:06 -299.789292 169.8441 BFGS: 200 16:53:06 -300.257853 179.3700 BFGS: 201 16:53:06 -300.740642 187.4447 BFGS: 202 16:53:06 -301.241211 193.3335 BFGS: 203 16:53:06 -301.761458 196.9425 BFGS: 204 16:53:06 -302.302265 198.6203 BFGS: 205 16:53:06 -302.863961 198.9043 BFGS: 206 16:53:06 -303.446768 198.3321 BFGS: 207 16:53:06 -304.050364 197.3916 BFGS: 208 16:53:06 -304.674035 196.5105 BFGS: 209 16:53:06 -305.316831 196.0874 BFGS: 210 16:53:06 -305.977743 196.5756 BFGS: 211 16:53:06 -306.656180 198.6470 BFGS: 212 16:53:06 -307.353272 203.6125 BFGS: 213 16:53:07 -308.077105 215.0421 BFGS: 214 16:53:07 -308.895888 249.8801 BFGS: 215 16:53:07 -309.802017 221.0102 BFGS: 216 16:53:07 -310.616650 208.6152 BFGS: 217 16:53:07 -311.388810 200.0378 BFGS: 218 16:53:07 -312.178434 182.9716 BFGS: 219 16:53:07 -312.968715 162.0348 BFGS: 220 16:53:07 -313.752009 133.3126 BFGS: 221 16:53:07 -314.516665 72.9842 BFGS: 222 16:53:07 -315.510328 123.4271 BFGS: 223 16:53:07 -316.417409 119.8068 BFGS: 224 16:53:07 -317.323729 115.6291 BFGS: 225 16:53:07 -318.230247 111.0632 BFGS: 226 16:53:07 -319.137749 106.3129 BFGS: 227 16:53:07 -320.045192 101.5036 BFGS: 228 16:53:07 -320.951374 96.7722 BFGS: 229 16:53:07 -321.855127 92.2195 BFGS: 230 16:53:07 -322.755349 87.8995 BFGS: 231 16:53:07 -323.651212 83.8245 BFGS: 232 16:53:07 -324.542122 79.9803 BFGS: 233 16:53:08 -325.428152 76.3364 BFGS: 234 16:53:08 -326.311001 72.9757 BFGS: 235 16:53:08 -327.190567 69.9072 BFGS: 236 16:53:08 -328.072935 66.9794 BFGS: 237 16:53:08 -328.956670 64.3519 BFGS: 238 16:53:08 -329.840181 61.8591 BFGS: 239 16:53:08 -330.722121 59.4541 BFGS: 240 16:53:08 -331.601412 57.1094 BFGS: 241 16:53:08 -332.477210 54.7976 BFGS: 242 16:53:08 -333.348875 52.4900 BFGS: 243 16:53:08 -334.216044 50.1557 BFGS: 244 16:53:08 -335.078504 47.7981 BFGS: 245 16:53:08 -335.935620 45.3721 BFGS: 246 16:53:08 -336.786843 42.8423 BFGS: 247 16:53:08 -337.632514 40.1137 BFGS: 248 16:53:08 -338.472959 37.2403 BFGS: 249 16:53:08 -339.308328 33.6155 BFGS: 250 16:53:09 -340.138992 32.4668 BFGS: 251 16:53:09 -340.964278 24.3083 BFGS: 252 16:53:09 -341.769687 197.4323 BFGS: 253 16:53:09 -342.577079 206.2968 BFGS: 254 16:53:09 -343.256586 1567.0811 BFGS: 255 16:53:09 -344.017898 498.7965 BFGS: 256 16:53:09 -344.919853 405.5542 BFGS: 257 16:53:09 -345.814677 347.0344 BFGS: 258 16:53:09 -346.704219 266.8837 BFGS: 259 16:53:09 -347.585454 74.1685 BFGS: 260 16:53:09 -348.445399 317.7549 BFGS: 261 16:53:09 -349.337221 282.7534 BFGS: 262 16:53:09 -350.234052 240.7068 BFGS: 263 16:53:09 -351.135107 215.1830 BFGS: 264 16:53:09 -352.044435 193.7247 BFGS: 265 16:53:09 -352.962003 176.0672 BFGS: 266 16:53:09 -353.884754 161.4904 BFGS: 267 16:53:09 -354.812933 148.9598 BFGS: 268 16:53:09 -355.746559 137.9961 BFGS: 269 16:53:09 -356.685572 128.2909 BFGS: 270 16:53:09 -357.636714 119.6302 BFGS: 271 16:53:10 -358.612459 110.8012 BFGS: 272 16:53:10 -359.640529 102.6562 BFGS: 273 16:53:10 -360.721598 107.8924 BFGS: 274 16:53:10 -361.852307 113.0408 BFGS: 275 16:53:10 -363.028362 118.0291 BFGS: 276 16:53:10 -364.244143 122.7890 BFGS: 277 16:53:10 -365.491913 127.2574 BFGS: 278 16:53:10 -366.762231 131.3642 BFGS: 279 16:53:10 -368.030383 135.2602 BFGS: 280 16:53:10 -369.291401 138.9609 BFGS: 281 16:53:10 -370.540727 142.4874 BFGS: 282 16:53:10 -371.774566 145.8630 BFGS: 283 16:53:10 -372.991317 149.1109 BFGS: 284 16:53:10 -374.198165 152.2396 BFGS: 285 16:53:10 -375.392779 155.2548 BFGS: 286 16:53:10 -376.573904 158.1741 BFGS: 287 16:53:10 -377.741973 160.9994 BFGS: 288 16:53:10 -378.897042 163.7294 BFGS: 289 16:53:10 -380.038878 166.3615 BFGS: 290 16:53:10 -381.167060 168.8928 BFGS: 291 16:53:11 -382.280957 171.3199 BFGS: 292 16:53:11 -383.379770 173.6389 BFGS: 293 16:53:11 -384.462607 175.8454 BFGS: 294 16:53:11 -385.536995 177.9433 BFGS: 295 16:53:11 -386.601598 179.8795 BFGS: 296 16:53:11 -387.653389 181.6696 BFGS: 297 16:53:11 -388.691836 183.3244 BFGS: 298 16:53:11 -389.716491 184.8525 BFGS: 299 16:53:11 -390.726959 186.2595 BFGS: 300 16:53:11 -391.722912 187.5493 BFGS: 301 16:53:11 -392.702934 188.7240 BFGS: 302 16:53:11 -393.667181 189.7841 BFGS: 303 16:53:11 -394.615114 190.7262 BFGS: 304 16:53:11 -395.546206 191.5446 BFGS: 305 16:53:11 -396.459889 192.2318 BFGS: 306 16:53:11 -397.355382 192.7785 BFGS: 307 16:53:11 -398.231638 193.1739 BFGS: 308 16:53:11 -399.087561 193.4052 BFGS: 309 16:53:11 -399.922028 193.4574 BFGS: 310 16:53:11 -400.717776 193.3165 BFGS: 311 16:53:12 -401.485344 192.9882 BFGS: 312 16:53:12 -402.225362 192.4816 BFGS: 313 16:53:12 -402.936528 191.7925 BFGS: 314 16:53:12 -403.617743 190.9152 BFGS: 315 16:53:12 -404.268198 189.8432 BFGS: 316 16:53:12 -404.887349 188.5689 BFGS: 317 16:53:12 -405.474732 187.0840 BFGS: 318 16:53:12 -406.029917 185.3789 BFGS: 319 16:53:12 -406.552736 183.4435 BFGS: 320 16:53:12 -407.043308 181.2670 BFGS: 321 16:53:12 -407.502040 178.8385 BFGS: 322 16:53:12 -407.929621 176.1466 BFGS: 323 16:53:12 -408.327008 182.7248 BFGS: 324 16:53:12 -408.695435 193.6217 BFGS: 325 16:53:12 -409.036465 205.0675 BFGS: 326 16:53:12 -409.352020 216.9750 BFGS: 327 16:53:12 -409.644450 229.2936 BFGS: 328 16:53:12 -409.916669 242.1202 BFGS: 329 16:53:13 -410.172029 255.5526 BFGS: 330 16:53:13 -410.415275 269.6899 BFGS: 331 16:53:13 -410.652545 284.5797 BFGS: 332 16:53:13 -410.891879 300.0708 BFGS: 333 16:53:13 -411.143725 315.3341 BFGS: 334 16:53:13 -411.421222 327.0266 BFGS: 335 16:53:13 -411.739329 322.1224 BFGS: 336 16:53:13 -412.109359 259.4543 BFGS: 337 16:53:13 -412.502429 94.2353 BFGS: 338 16:53:13 -412.955032 257.4419 BFGS: 339 16:53:13 -413.412611 192.3213 BFGS: 340 16:53:13 -413.817811 157.8724 BFGS: 341 16:53:13 -414.194191 122.1510 BFGS: 342 16:53:13 -414.546500 90.5709 BFGS: 343 16:53:13 -414.878836 61.7932 BFGS: 344 16:53:13 -415.193506 56.9421 BFGS: 345 16:53:13 -415.489143 54.4428 BFGS: 346 16:53:13 -415.739688 52.5295 BFGS: 347 16:53:13 -415.957470 51.0504 BFGS: 348 16:53:13 -416.139111 49.9062 BFGS: 349 16:53:13 -416.282481 60.7542 BFGS: 350 16:53:13 -416.413048 79.9322 BFGS: 351 16:53:13 -416.535117 92.4455 BFGS: 352 16:53:13 -416.649972 99.5305 BFGS: 353 16:53:13 -416.758279 102.4410 BFGS: 354 16:53:14 -416.860457 102.1241 BFGS: 355 16:53:14 -416.956763 99.2761 BFGS: 356 16:53:14 -417.047332 94.4241 BFGS: 357 16:53:14 -417.132195 87.9889 BFGS: 358 16:53:14 -417.211270 80.3294 BFGS: 359 16:53:14 -417.284468 71.8716 BFGS: 360 16:53:14 -417.351615 63.0915 BFGS: 361 16:53:14 -417.412529 64.3643 BFGS: 362 16:53:14 -417.467092 65.5884 BFGS: 363 16:53:14 -417.515391 66.7192 BFGS: 364 16:53:14 -417.558167 67.6380 BFGS: 365 16:53:14 -417.585308 67.5576 BFGS: 366 16:53:14 -417.615754 66.4431 BFGS: 367 16:53:14 -417.636986 64.8944 BFGS: 368 16:53:14 -417.651312 63.5496 BFGS: 369 16:53:14 -417.660101 62.8956 BFGS: 370 16:53:14 -417.668506 62.5780 BFGS: 371 16:53:14 -417.677188 62.6098 BFGS: 372 16:53:14 -417.686693 62.8817 BFGS: 373 16:53:14 -417.694888 63.0794 BFGS: 374 16:53:14 -417.700266 62.8969 BFGS: 375 16:53:14 -417.703839 62.3608 BFGS: 376 16:53:15 -417.707484 61.4657 BFGS: 377 16:53:15 -417.711832 60.3135 BFGS: 378 16:53:15 -417.719041 58.6907 BFGS: 379 16:53:15 -417.734223 56.0515 BFGS: 380 16:53:15 -417.769450 51.1616 BFGS: 381 16:53:15 -417.842502 42.6097 BFGS: 382 16:53:15 -417.960747 422.8224 BFGS: 383 16:53:15 -417.938103 402.8489 BFGS: 384 16:53:15 -418.113566 283.5090 BFGS: 385 16:53:15 -418.283346 82.0010 BFGS: 386 16:53:15 -418.367393 15.8351 BFGS: 387 16:53:15 -418.475483 24.4466 BFGS: 388 16:53:15 -418.506990 8.8457 BFGS: 389 16:53:15 -418.529573 10.9920 BFGS: 390 16:53:15 -418.533226 11.0616 BFGS: 391 16:53:15 -418.539537 11.3148 BFGS: 392 16:53:15 -418.543538 11.3000 BFGS: 393 16:53:15 -418.563153 11.9399 BFGS: 394 16:53:15 -418.602272 27.6143 BFGS: 395 16:53:15 -418.690717 65.8460 BFGS: 396 16:53:16 -418.868789 146.8109 BFGS: 397 16:53:16 -419.310417 303.5281 BFGS: 398 16:53:16 -419.721521 322.3301 BFGS: 399 16:53:16 -420.181013 393.4313 BFGS: 400 16:53:16 -420.641157 405.7512 BFGS: 401 16:53:16 -421.006484 467.7783 BFGS: 402 16:53:16 -421.306400 480.9670 BFGS: 403 16:53:16 -421.577053 528.2223 BFGS: 404 16:53:16 -421.826776 546.6811 BFGS: 405 16:53:16 -422.070925 593.0107 BFGS: 406 16:53:16 -422.318947 622.3526 BFGS: 407 16:53:16 -422.584684 682.5232 BFGS: 408 16:53:16 -422.875926 731.3676 BFGS: 409 16:53:16 -423.182204 769.1507 BFGS: 410 16:53:16 -423.912779 1194.4244 BFGS: 411 16:53:16 -423.865346 1155.6417 BFGS: 412 16:53:16 -423.146032 481.0372 BFGS: 413 16:53:16 -424.878758 585.8985 BFGS: 414 16:53:16 -425.130206 587.3181 BFGS: 415 16:53:16 -425.363055 514.1093 BFGS: 416 16:53:17 -425.610178 460.8647 BFGS: 417 16:53:17 -425.897332 291.2994 BFGS: 418 16:53:17 -426.154724 192.6724 BFGS: 419 16:53:17 -426.421575 72.5210 BFGS: 420 16:53:17 -426.553932 871.9711 BFGS: 421 16:53:17 -425.934555 2189.6976 BFGS: 422 16:53:17 -425.316412 1048.8343 BFGS: 423 16:53:17 -426.148886 1105.2874 BFGS: 424 16:53:17 -426.222232 1034.4726 BFGS: 425 16:53:17 -426.260058 922.1351 BFGS: 426 16:53:17 -426.288577 854.7967 BFGS: 427 16:53:17 -426.336052 733.9585 BFGS: 428 16:53:17 -426.377544 678.9459 BFGS: 429 16:53:17 -426.454262 622.7417 BFGS: 430 16:53:17 -426.651270 456.5763 BFGS: 431 16:53:17 -426.951502 243.9078 BFGS: 432 16:53:17 -426.790240 1865.4565 BFGS: 433 16:53:17 -427.024751 92.6288 BFGS: 434 16:53:17 -427.011335 635.3045 BFGS: 435 16:53:17 -427.027789 191.7823 BFGS: 436 16:53:17 -427.046930 66.6105 BFGS: 437 16:53:17 -427.066369 11.0485 BFGS: 438 16:53:17 -427.071448 98.6481 BFGS: 439 16:53:17 -427.075918 137.0817 BFGS: 440 16:53:17 -427.142102 76.6890 BFGS: 441 16:53:17 -427.220706 59.6649 BFGS: 442 16:53:17 -427.283967 32.2171 BFGS: 443 16:53:17 -427.295976 179.9106 BFGS: 444 16:53:17 -427.307166 70.5853 BFGS: 445 16:53:17 -427.312374 43.1734 BFGS: 446 16:53:17 -427.315514 65.2030 BFGS: 447 16:53:18 -427.321990 99.0363 BFGS: 448 16:53:18 -427.336160 117.8222 BFGS: 449 16:53:18 -426.167106 24265.2390 BFGS: 450 16:53:18 -423.530308 2294.2692 BFGS: 451 16:53:18 -424.306446 1520.7471 BFGS: 452 16:53:18 -424.751963 1140.2278 BFGS: 453 16:53:18 -425.070301 867.0704 BFGS: 454 16:53:18 -425.266231 703.3773 BFGS: 455 16:53:18 -425.398328 600.7682 BFGS: 456 16:53:18 -425.460233 555.4300 BFGS: 457 16:53:18 -425.502618 539.2155 BFGS: 458 16:53:18 -425.588737 526.8638 BFGS: 459 16:53:18 -425.761073 517.2071 BFGS: 460 16:53:18 -426.123262 483.1370 BFGS: 461 16:53:18 -426.422337 427.4294 BFGS: 462 16:53:18 -426.747959 319.8938 BFGS: 463 16:53:18 -426.945505 412.1629 BFGS: 464 16:53:18 -427.086139 168.2656 BFGS: 465 16:53:18 -427.161181 115.9441 BFGS: 466 16:53:18 -427.245905 315.5877 BFGS: 467 16:53:18 -427.308518 141.1407 BFGS: 468 16:53:19 -427.350772 120.9611 BFGS: 469 16:53:19 -427.344864 1192.7103 BFGS: 470 16:53:19 -427.350349 714.1841 BFGS: 471 16:53:19 -427.317940 38.4671 BFGS: 472 16:53:19 -427.364808 63.2059 BFGS: 473 16:53:19 -427.392480 903.8068 BFGS: 474 16:53:19 -427.398656 391.6186 BFGS: 475 16:53:19 -427.398809 17.2920 BFGS: 476 16:53:19 -427.404645 31.1170 BFGS: 477 16:53:19 -427.410267 404.9867 BFGS: 478 16:53:19 -427.406199 132.3674 BFGS: 479 16:53:19 -427.409326 351.3316 BFGS: 480 16:53:19 -427.390210 4975.8357 BFGS: 481 16:53:19 -427.410416 43.6764 BFGS: 482 16:53:19 -427.410799 47.9428 BFGS: 483 16:53:19 -427.411026 118.3361 BFGS: 484 16:53:19 -427.411305 135.8138 BFGS: 485 16:53:19 -427.412823 81.2970 BFGS: 486 16:53:19 -427.413245 65.2419 BFGS: 487 16:53:19 -427.413664 67.8039 BFGS: 488 16:53:20 -427.413866 56.8796 BFGS: 489 16:53:20 -427.413905 75.1245 BFGS: 490 16:53:20 -427.413935 43.7358 BFGS: 491 16:53:20 -427.414031 135.4239 BFGS: 492 16:53:20 -427.414219 74.5350 BFGS: 493 16:53:20 -427.414810 42.8524 BFGS: 494 16:53:20 -427.417220 19.3009 BFGS: 495 16:53:20 -427.419439 13.9038 BFGS: 496 16:53:20 -427.421268 9.9197 BFGS: 497 16:53:20 -427.421955 6.9233 BFGS: 498 16:53:20 -427.422046 5.7285 BFGS: 499 16:53:20 -427.422050 5.6004 BFGS: 500 16:53:20 -427.422052 5.5223 BFGS: 501 16:53:20 -427.422053 5.4424 BFGS: 502 16:53:20 -427.422054 5.3437 BFGS: 503 16:53:20 -427.422055 5.1178 BFGS: 504 16:53:20 -427.422058 4.6665 BFGS: 505 16:53:20 -427.422063 4.1093 BFGS: 506 16:53:20 -427.422069 4.3433 BFGS: 507 16:53:21 -427.422073 4.9619 BFGS: 508 16:53:21 -427.422075 4.9822 BFGS: 509 16:53:21 -427.422075 4.8892 BFGS: 510 16:53:21 -427.422075 4.8166 BFGS: 511 16:53:21 -427.422075 4.8199 BFGS: 512 16:53:21 -427.422075 4.8455 BFGS: 513 16:53:21 -427.422075 4.8623 BFGS: 514 16:53:21 -427.422076 4.8880 BFGS: 515 16:53:21 -427.422076 4.9267 BFGS: 516 16:53:21 -427.422078 4.9907 BFGS: 517 16:53:21 -427.422082 5.0967 BFGS: 518 16:53:21 -427.422094 5.2769 BFGS: 519 16:53:21 -427.422123 5.5886 BFGS: 520 16:53:21 -427.422201 6.1381 BFGS: 521 16:53:21 -427.422404 7.1179 BFGS: 522 16:53:21 -427.422935 8.8582 BFGS: 523 16:53:21 -427.424329 11.7853 BFGS: 524 16:53:21 -427.427686 12.4950 Minimization stalled after 525 steps. Maximum force component: 16.14014814316791 eV/Angstrom Maximum stress component: 0.014058914314783693 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 4.86899577e-01 2.50000000e-01] [1.82595294e-29 5.13100423e-01 7.50000000e-01] [5.00000000e-01 9.86899577e-01 2.50000000e-01] [5.00000000e-01 1.31004226e-02 7.50000000e-01] [0.00000000e+00 4.99997683e-01 5.00344944e-01] [0.00000000e+00 5.00002317e-01 3.44944208e-04] [0.00000000e+00 4.99997683e-01 9.99655056e-01] [8.21733770e-31 5.00002317e-01 4.99655056e-01] [5.00000000e-01 9.99997683e-01 5.00344944e-01] [5.00000000e-01 2.31729386e-06 3.44944208e-04] [5.00000000e-01 9.99997683e-01 9.99655056e-01] [5.00000000e-01 2.31729386e-06 4.99655056e-01] [9.68372255e-35 4.99997695e-01 5.00344624e-01] [9.42105431e-35 5.00002305e-01 3.44623598e-04] [0.00000000e+00 4.99997695e-01 9.99655376e-01] [6.51792117e-35 5.00002305e-01 4.99655376e-01] [5.00000000e-01 9.99997695e-01 5.00344624e-01] [5.00000000e-01 2.30522326e-06 3.44623598e-04] [5.00000000e-01 9.99997695e-01 9.99655376e-01] [5.00000000e-01 2.30522326e-06 4.99655376e-01] [3.78216042e-34 5.06190597e-01 2.50000000e-01] [0.00000000e+00 4.93809403e-01 7.50000000e-01] [5.00000000e-01 6.19059739e-03 2.50000000e-01] [5.00000000e-01 9.93809403e-01 7.50000000e-01] [6.86598903e-35 1.66263172e-01 4.55647288e-01] [6.66925903e-35 8.33736828e-01 9.55647288e-01] [9.38632239e-36 1.66263172e-01 4.43527119e-02] [0.00000000e+00 8.33736828e-01 5.44352712e-01] [5.00000000e-01 6.66263172e-01 4.55647288e-01] [5.00000000e-01 3.33736828e-01 9.55647288e-01] [5.00000000e-01 6.66263172e-01 4.43527119e-02] [5.00000000e-01 3.33736828e-01 5.44352712e-01]] cellpar = Cell([[4.2873005048145565, -2.781714896824293e-36, 0.0], [5.739844920286828e-35, 7.405309168405666, 0.0], [0.0, 0.0, 9.157478456393411]]) forces = [[-2.30916393e-36 -2.97918726e-01 0.00000000e+00] [ 2.30916393e-36 2.97918726e-01 9.02997093e-31] [ 1.05687808e-31 -2.97918726e-01 -9.02997093e-31] [ 2.30916393e-36 2.97918726e-01 4.51498547e-31] [-4.05848861e-29 1.53487408e+01 -1.68936421e+00] [ 2.02923836e-29 -1.53487408e+01 -1.68936421e+00] [ 2.02926215e-29 1.53487408e+01 1.68936421e+00] [ 1.35282161e-29 -1.53487408e+01 1.68936421e+00] [ 2.70567890e-29 1.53487408e+01 -1.68936421e+00] [-4.05851241e-29 -1.53487408e+01 -1.68936421e+00] [-2.70565511e-29 1.53487408e+01 1.68936421e+00] [-4.05851241e-29 -1.53487408e+01 1.68936421e+00] [ 1.35282099e-29 -1.61401481e+01 -4.54382990e+00] [ 1.35284601e-29 1.61401481e+01 -4.54382990e+00] [-1.69105439e-29 -1.61401481e+01 4.54382990e+00] [-4.39669637e-29 1.61401481e+01 4.54382990e+00] [-1.25102066e-34 -1.61401481e+01 -4.54382990e+00] [ 2.70567952e-29 1.61401481e+01 -4.54382990e+00] [-5.41134652e-29 -1.61401481e+01 4.54382990e+00] [-2.70565450e-29 1.61401481e+01 4.54382990e+00] [ 1.20642199e-36 1.55647547e-01 0.00000000e+00] [-1.20642199e-36 -1.55647547e-01 0.00000000e+00] [ 1.20642199e-36 1.55647547e-01 0.00000000e+00] [-1.20642199e-36 -1.55647547e-01 0.00000000e+00] [-3.38208257e-30 1.52764442e-01 4.18246533e-01] [ 3.38208257e-30 -1.52764442e-01 4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 -4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 -4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 -4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 -4.18246533e-01]] stress = [ 1.40589143e-02 5.79295351e-03 -1.17980299e-02 0.00000000e+00 0.00000000e+00 1.59020566e-30] energy per atom = -13.357115194721459 ===============================================