element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP14_163_c_i Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2263', '1.8518263', '0.33180195', '0.99604897', '0.38086731'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33180195 0.99604897 0.38086731]] spacegroup = 163 cell = [[5.2263, 0, 0], [-2.61315, 4.5261085677986, 0], [0, 0, 9.6782]] ========================================= Step Time Energy fmax BFGS: 0 09:27:48 -439.435872 22.7075 BFGS: 1 09:27:48 -438.804417 22.3092 BFGS: 2 09:27:48 -437.881276 21.9385 BFGS: 3 09:27:48 -436.831167 21.5851 BFGS: 4 09:27:48 -435.713073 21.2426 BFGS: 5 09:27:48 -434.555536 20.9083 BFGS: 6 09:27:48 -433.373755 20.5810 BFGS: 7 09:27:48 -432.177142 20.2597 BFGS: 8 09:27:48 -430.971572 19.9441 BFGS: 9 09:27:48 -429.760255 19.6340 BFGS: 10 09:27:48 -428.545947 19.3292 BFGS: 11 09:27:48 -427.329967 19.0296 BFGS: 12 09:27:48 -426.114033 18.7350 BFGS: 13 09:27:48 -424.898632 18.4454 BFGS: 14 09:27:48 -423.684259 18.1606 BFGS: 15 09:27:48 -422.471367 17.8806 BFGS: 16 09:27:48 -421.260376 17.6054 BFGS: 17 09:27:48 -420.051387 17.3348 BFGS: 18 09:27:48 -418.844752 17.0686 BFGS: 19 09:27:48 -417.640279 16.8070 BFGS: 20 09:27:48 -416.438582 16.5496 BFGS: 21 09:27:48 -415.239384 16.2966 BFGS: 22 09:27:48 -414.043111 16.0477 BFGS: 23 09:27:48 -412.849617 15.8030 BFGS: 24 09:27:48 -411.659509 15.5622 BFGS: 25 09:27:48 -410.472476 15.3254 BFGS: 26 09:27:48 -409.288734 15.0926 BFGS: 27 09:27:48 -408.108205 14.8635 BFGS: 28 09:27:48 -406.931145 14.6381 BFGS: 29 09:27:48 -405.757360 14.4164 BFGS: 30 09:27:48 -404.587186 14.1983 BFGS: 31 09:27:48 -403.420326 13.9836 BFGS: 32 09:27:48 -402.257227 13.7725 BFGS: 33 09:27:48 -401.097776 13.5649 BFGS: 34 09:27:48 -399.941976 13.3606 BFGS: 35 09:27:48 -398.789925 13.1595 BFGS: 36 09:27:48 -397.641476 12.9617 BFGS: 37 09:27:48 -396.497097 12.7671 BFGS: 38 09:27:48 -395.356536 12.5755 BFGS: 39 09:27:48 -394.219685 12.3871 BFGS: 40 09:27:48 -393.087047 12.2016 BFGS: 41 09:27:48 -391.958310 12.0190 BFGS: 42 09:27:48 -390.833660 11.8393 BFGS: 43 09:27:48 -389.712924 11.6626 BFGS: 44 09:27:48 -388.596226 11.4885 BFGS: 45 09:27:48 -387.483816 11.3172 BFGS: 46 09:27:48 -386.375619 11.1487 BFGS: 47 09:27:48 -385.271530 10.9827 BFGS: 48 09:27:48 -384.171654 10.8194 BFGS: 49 09:27:48 -383.075980 10.6587 BFGS: 50 09:27:48 -381.984553 10.5004 BFGS: 51 09:27:48 -380.897413 10.3447 BFGS: 52 09:27:48 -379.814566 10.1913 BFGS: 53 09:27:48 -378.735996 10.0404 BFGS: 54 09:27:48 -377.661644 9.8918 BFGS: 55 09:27:48 -376.591722 9.7455 BFGS: 56 09:27:48 -375.526146 9.3891 BFGS: 57 09:27:48 -374.475352 9.2495 BFGS: 58 09:27:48 -373.425763 9.1121 BFGS: 59 09:27:48 -372.378071 8.9769 BFGS: 60 09:27:48 -371.333372 8.8438 BFGS: 61 09:27:48 -370.291911 8.7126 BFGS: 62 09:27:48 -369.254077 8.5835 BFGS: 63 09:27:48 -368.220048 8.4563 BFGS: 64 09:27:49 -367.190016 8.3311 BFGS: 65 09:27:49 -366.164152 8.2078 BFGS: 66 09:27:49 -365.142454 8.0864 BFGS: 67 09:27:49 -364.125055 7.9668 BFGS: 68 09:27:49 -363.111998 7.8490 BFGS: 69 09:27:49 -362.103284 7.7330 BFGS: 70 09:27:49 -361.098728 7.3083 BFGS: 71 09:27:49 -360.110327 7.1984 BFGS: 72 09:27:49 -359.122750 7.0902 BFGS: 73 09:27:49 -358.136975 6.9838 BFGS: 74 09:27:49 -357.154045 6.8789 BFGS: 75 09:27:49 -356.174122 6.7757 BFGS: 76 09:27:49 -355.197624 6.6739 BFGS: 77 09:27:49 -354.224973 6.5737 BFGS: 78 09:27:49 -353.256076 6.4750 BFGS: 79 09:27:49 -352.291423 6.6654 BFGS: 80 09:27:49 -351.332452 6.2820 BFGS: 81 09:27:49 -350.385282 6.1877 BFGS: 82 09:27:49 -349.440347 6.0949 BFGS: 83 09:27:49 -348.497933 6.0035 BFGS: 84 09:27:49 -347.559367 6.1892 BFGS: 85 09:27:49 -346.624942 5.8248 BFGS: 86 09:27:49 -345.700380 5.7374 BFGS: 87 09:27:49 -344.777917 5.6514 BFGS: 88 09:27:49 -343.858038 5.5667 BFGS: 89 09:27:49 -342.941549 5.4833 BFGS: 90 09:27:49 -342.028694 5.4012 BFGS: 91 09:27:49 -341.120000 5.5805 BFGS: 92 09:27:49 -340.215509 5.2406 BFGS: 93 09:27:49 -339.319622 5.1621 BFGS: 94 09:27:49 -338.426414 5.0847 BFGS: 95 09:27:49 -337.536908 5.2602 BFGS: 96 09:27:49 -336.650782 4.9334 BFGS: 97 09:27:49 -335.771613 4.8595 BFGS: 98 09:27:49 -334.895667 4.7866 BFGS: 99 09:27:49 -334.022898 4.7148 BFGS: 100 09:27:49 -333.153614 4.6441 BFGS: 101 09:27:49 -332.287934 4.5744 BFGS: 102 09:27:49 -331.426250 4.5057 BFGS: 103 09:27:49 -330.568725 4.6739 BFGS: 104 09:27:49 -329.714959 4.3712 BFGS: 105 09:27:49 -328.867883 4.3054 BFGS: 106 09:27:49 -328.024051 4.2406 BFGS: 107 09:27:49 -327.183493 4.1768 BFGS: 108 09:27:49 -326.346852 4.1139 BFGS: 109 09:27:49 -325.513898 4.0518 BFGS: 110 09:27:49 -324.684827 3.9907 BFGS: 111 09:27:49 -323.859778 3.6137 BFGS: 112 09:27:49 -323.041161 3.5566 BFGS: 113 09:27:49 -322.225852 3.5005 BFGS: 114 09:27:49 -321.413964 3.4450 BFGS: 115 09:27:49 -320.605659 3.3904 BFGS: 116 09:27:49 -319.800947 3.3366 BFGS: 117 09:27:49 -318.999956 3.2836 BFGS: 118 09:27:49 -318.202675 3.2313 BFGS: 119 09:27:49 -317.409133 3.1798 BFGS: 120 09:27:49 -316.619354 3.1290 BFGS: 121 09:27:49 -315.833315 3.0789 BFGS: 122 09:27:49 -315.051022 3.0295 BFGS: 123 09:27:49 -314.272242 3.2701 BFGS: 124 09:27:49 -313.498103 2.9327 BFGS: 125 09:27:49 -312.728882 2.8854 BFGS: 126 09:27:49 -311.962788 2.8387 BFGS: 127 09:27:49 -311.199790 3.0736 BFGS: 128 09:27:49 -310.440979 2.7473 BFGS: 129 09:27:49 -309.686141 2.9794 BFGS: 130 09:27:49 -308.934671 2.9333 BFGS: 131 09:27:49 -308.186210 2.6152 BFGS: 132 09:27:49 -307.442125 2.5723 BFGS: 133 09:27:49 -306.701121 2.5301 BFGS: 134 09:27:49 -305.963411 2.4884 BFGS: 135 09:27:49 -305.228991 2.4474 BFGS: 136 09:27:49 -304.497857 2.4069 BFGS: 137 09:27:49 -303.769654 2.6279 BFGS: 138 09:27:49 -303.045614 2.3274 BFGS: 139 09:27:49 -302.324595 2.5458 BFGS: 140 09:27:49 -301.607520 2.2502 BFGS: 141 09:27:49 -300.893718 2.2124 BFGS: 142 09:27:49 -300.183152 2.1751 BFGS: 143 09:27:49 -299.475789 2.1383 BFGS: 144 09:27:49 -298.771655 2.1020 BFGS: 145 09:27:49 -298.070753 2.0662 BFGS: 146 09:27:49 -297.372480 2.2755 BFGS: 147 09:27:49 -296.678393 1.9960 BFGS: 148 09:27:49 -295.986608 2.2028 BFGS: 149 09:27:49 -295.299185 1.9276 BFGS: 150 09:27:49 -294.614560 1.8942 BFGS: 151 09:27:49 -293.932236 2.0973 BFGS: 152 09:27:49 -293.254243 1.8286 BFGS: 153 09:27:49 -292.579098 1.7964 BFGS: 154 09:27:49 -291.906855 1.7647 BFGS: 155 09:27:49 -291.237763 1.7334 BFGS: 156 09:27:49 -290.571697 1.7026 BFGS: 157 09:27:49 -289.908659 1.6721 BFGS: 158 09:27:49 -289.248624 1.6421 BFGS: 159 09:27:49 -288.591640 1.6123 BFGS: 160 09:27:49 -287.937556 1.5831 BFGS: 161 09:27:49 -287.286418 1.5542 BFGS: 162 09:27:49 -286.638210 1.5257 BFGS: 163 09:27:49 -285.992942 1.4976 BFGS: 164 09:27:49 -285.350540 1.4699 BFGS: 165 09:27:49 -284.711049 1.4425 BFGS: 166 09:27:49 -284.074394 1.4155 BFGS: 167 09:27:49 -283.440594 1.3888 BFGS: 168 09:27:49 -282.809587 1.3625 BFGS: 169 09:27:49 -282.181439 1.3365 BFGS: 170 09:27:49 -281.555777 1.3109 BFGS: 171 09:27:49 -280.932952 1.2856 BFGS: 172 09:27:49 -280.313047 1.2606 BFGS: 173 09:27:49 -279.695699 1.2360 BFGS: 174 09:27:49 -279.081251 1.2117 BFGS: 175 09:27:49 -278.469533 1.1877 BFGS: 176 09:27:49 -277.860504 1.1640 BFGS: 177 09:27:49 -277.254091 1.1406 BFGS: 178 09:27:49 -276.650392 1.1175 BFGS: 179 09:27:49 -276.049217 1.0947 BFGS: 180 09:27:49 -275.450739 1.0722 BFGS: 181 09:27:49 -274.854852 1.0500 BFGS: 182 09:27:49 -274.261478 1.0281 BFGS: 183 09:27:49 -273.670754 1.0064 BFGS: 184 09:27:49 -273.082494 0.9851 BFGS: 185 09:27:49 -272.496558 0.9640 BFGS: 186 09:27:49 -271.913406 0.9432 BFGS: 187 09:27:49 -271.332703 0.9226 BFGS: 188 09:27:49 -270.754518 0.9024 BFGS: 189 09:27:49 -270.178798 0.8823 BFGS: 190 09:27:49 -269.605487 0.8626 BFGS: 191 09:27:49 -269.034667 0.7779 BFGS: 192 09:27:49 -268.466383 0.7591 BFGS: 193 09:27:49 -267.900476 0.7405 BFGS: 194 09:27:49 -267.336959 0.7222 BFGS: 195 09:27:49 -266.775842 0.7041 BFGS: 196 09:27:49 -266.217058 0.6863 BFGS: 197 09:27:49 -265.660850 0.6685 BFGS: 198 09:27:49 -265.106755 0.6511 BFGS: 199 09:27:49 -264.554062 0.4727 BFGS: 200 09:27:49 -264.005027 0.4567 BFGS: 201 09:27:49 -263.458294 0.4409 BFGS: 202 09:27:49 -262.913826 0.4254 BFGS: 203 09:27:49 -262.371632 0.4100 BFGS: 204 09:27:49 -261.831749 0.3948 BFGS: 205 09:27:49 -261.294167 0.5075 BFGS: 206 09:27:49 -260.758387 0.3651 BFGS: 207 09:27:50 -260.225120 0.3506 BFGS: 208 09:27:50 -259.694264 0.3362 BFGS: 209 09:27:50 -259.165598 0.3220 BFGS: 210 09:27:50 -258.639070 0.3080 BFGS: 211 09:27:50 -258.114726 0.2942 BFGS: 212 09:27:50 -257.592539 0.2806 BFGS: 213 09:27:50 -257.072594 0.2671 BFGS: 214 09:27:50 -256.554468 0.2538 BFGS: 215 09:27:50 -256.038650 0.2407 BFGS: 216 09:27:50 -255.524988 0.2277 BFGS: 217 09:27:50 -255.013345 0.2149 BFGS: 218 09:27:50 -254.505069 0.3458 BFGS: 219 09:27:50 -253.996040 0.1899 BFGS: 220 09:27:50 -253.490920 0.1776 BFGS: 221 09:27:50 -252.989426 0.3063 BFGS: 222 09:27:50 -252.486693 0.1535 BFGS: 223 09:27:50 -252.001151 0.2811 BFGS: 224 09:27:50 -251.502760 0.1303 BFGS: 225 09:27:50 -251.088744 0.1206 BFGS: 226 09:27:50 -250.596128 0.1092 BFGS: 227 09:27:50 -250.105482 0.0979 BFGS: 228 09:27:50 -249.616798 0.0868 BFGS: 229 09:27:50 -249.130071 0.0759 BFGS: 230 09:27:50 -248.645289 0.0651 BFGS: 231 09:27:50 -248.162450 0.0544 BFGS: 232 09:27:50 -247.681551 0.0438 BFGS: 233 09:27:50 -247.202609 0.0334 BFGS: 234 09:27:50 -246.725631 0.0231 BFGS: 235 09:27:50 -246.250740 0.0129 BFGS: 236 09:27:50 -245.777876 0.0042 BFGS: 237 09:27:50 -245.747344 0.0048 BFGS: 238 09:27:50 -245.744870 0.0048 BFGS: 239 09:27:50 -245.717762 0.0050 BFGS: 240 09:27:50 -245.697706 0.0049 BFGS: 241 09:27:50 -245.686402 0.0037 BFGS: 242 09:27:50 -245.712195 0.0017 BFGS: 243 09:27:50 -245.760597 0.0013 BFGS: 244 09:27:50 -245.784581 0.0009 BFGS: 245 09:27:50 -245.786133 0.0007 BFGS: 246 09:27:50 -245.783932 0.0005 BFGS: 247 09:27:50 -245.782115 0.0003 BFGS: 248 09:27:50 -245.781845 0.0001 BFGS: 249 09:27:50 -245.782720 0.0000 BFGS: 250 09:27:50 -245.783139 0.0000 BFGS: 251 09:27:50 -245.783185 0.0000 BFGS: 252 09:27:50 -245.783182 0.0000 BFGS: 253 09:27:50 -245.783173 0.0000 BFGS: 254 09:27:50 -245.783165 0.0000 BFGS: 255 09:27:50 -245.783171 0.0000 BFGS: 256 09:27:50 -245.784710 0.1298 BFGS: 257 09:27:50 -245.783170 0.0002 BFGS: 258 09:27:50 -245.783157 0.0048 BFGS: 259 09:27:50 -245.783168 0.0000 BFGS: 260 09:27:50 -245.783169 0.0000 BFGS: 261 09:27:50 -245.783169 0.0000 BFGS: 262 09:27:50 -245.783169 0.0000 BFGS: 263 09:27:50 -245.783169 0.0000 BFGS: 264 09:27:50 -245.783169 0.0000 BFGS: 265 09:27:50 -245.783169 0.0000 BFGS: 266 09:27:50 -245.783169 0.0000 Minimization converged after 266 steps. Maximum force component: 4.601408371287767e-09 eV/Angstrom Maximum stress component: 1.6496031424867035e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.32741753 0.95517507 0.36459322] [0.04482493 0.37224247 0.36459322] [0.62775753 0.67258247 0.36459322] [0.04482493 0.67258247 0.13540678] [0.62775753 0.95517507 0.13540678] [0.32741753 0.37224247 0.13540678] [0.67258246 0.04482494 0.63540678] [0.95517506 0.62775754 0.63540678] [0.37224246 0.32741754 0.63540678] [0.95517506 0.32741754 0.86459322] [0.37224246 0.04482494 0.86459322] [0.67258246 0.62775754 0.86459322]] cellpar = Cell([[9.605488099613655, 8.009958145245922e-17, -1.0119151400959582e-35], [-4.802744049806828, 8.318596710014535, -6.15153986959548e-36], [2.1669399798965713e-36, -2.1464104163128475e-35, 17.692479807089814]]) forces = [[ 3.17818941e-23 -1.83492851e-23 -4.87829209e-23] [-3.17818941e-23 1.83492851e-23 2.92697526e-23] [ 7.65269654e-10 -4.60140837e-09 2.45506058e-12] [ 3.60230172e-09 2.96344715e-09 2.45506058e-12] [-4.36757137e-09 1.63796122e-09 2.45506058e-12] [ 4.36757137e-09 1.63796122e-09 -2.45506058e-12] [-7.65269654e-10 -4.60140837e-09 -2.45506058e-12] [-3.60230172e-09 2.96344715e-09 -2.45506058e-12] [-7.65269654e-10 4.60140837e-09 -2.45506058e-12] [-3.60230172e-09 -2.96344715e-09 -2.45506058e-12] [ 4.36757137e-09 -1.63796122e-09 -2.45506058e-12] [-4.36757137e-09 -1.63796122e-09 2.45506058e-12] [ 7.65269654e-10 4.60140837e-09 2.45506058e-12] [ 3.60230172e-09 -2.96344715e-09 2.45506058e-12]] stress = [-8.56689163e-11 -8.56689163e-11 -1.64960314e-10 5.39551372e-25 1.03836710e-25 -1.78116849e-24] energy per atom = -17.5559406541691 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0