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 12:55:45 -439.435872 22.707500 BFGS: 1 12:55:45 -438.804417 22.309156 BFGS: 2 12:55:45 -437.881276 21.938452 BFGS: 3 12:55:45 -436.831167 21.585059 BFGS: 4 12:55:45 -435.713073 21.242629 BFGS: 5 12:55:45 -434.555536 20.908343 BFGS: 6 12:55:45 -433.373755 20.580966 BFGS: 7 12:55:45 -432.177142 20.259704 BFGS: 8 12:55:46 -430.971572 19.944109 BFGS: 9 12:55:46 -429.760255 19.634024 BFGS: 10 12:55:46 -428.545947 19.329219 BFGS: 11 12:55:46 -427.329967 19.029590 BFGS: 12 12:55:46 -426.114033 18.735004 BFGS: 13 12:55:46 -424.898632 18.445385 BFGS: 14 12:55:46 -423.684259 18.160614 BFGS: 15 12:55:46 -422.471367 17.880628 BFGS: 16 12:55:46 -421.260376 17.605405 BFGS: 17 12:55:46 -420.051387 17.334757 BFGS: 18 12:55:46 -418.844752 17.068613 BFGS: 19 12:55:46 -417.640279 16.807002 BFGS: 20 12:55:46 -416.438582 16.549620 BFGS: 21 12:55:47 -415.239384 16.296566 BFGS: 22 12:55:47 -414.043111 16.047665 BFGS: 23 12:55:47 -412.849617 15.802998 BFGS: 24 12:55:47 -411.659509 15.562220 BFGS: 25 12:55:47 -410.472476 15.325448 BFGS: 26 12:55:47 -409.288734 15.092561 BFGS: 27 12:55:47 -408.108205 14.863459 BFGS: 28 12:55:47 -406.931145 14.638082 BFGS: 29 12:55:47 -405.757360 14.416387 BFGS: 30 12:55:47 -404.587186 14.198298 BFGS: 31 12:55:47 -403.420326 13.983649 BFGS: 32 12:55:47 -402.257227 13.772542 BFGS: 33 12:55:48 -401.097776 13.564875 BFGS: 34 12:55:48 -399.941976 13.360552 BFGS: 35 12:55:48 -398.789925 13.159510 BFGS: 36 12:55:48 -397.641476 12.961744 BFGS: 37 12:55:48 -396.497097 12.767083 BFGS: 38 12:55:48 -395.356536 12.575529 BFGS: 39 12:55:48 -394.219685 12.387069 BFGS: 40 12:55:48 -393.087047 12.201569 BFGS: 41 12:55:48 -391.958310 12.019003 BFGS: 42 12:55:48 -390.833660 11.839349 BFGS: 43 12:55:48 -389.712924 11.662565 BFGS: 44 12:55:48 -388.596226 11.488525 BFGS: 45 12:55:48 -387.483816 11.317249 BFGS: 46 12:55:49 -386.375619 11.148661 BFGS: 47 12:55:49 -385.271530 10.982743 BFGS: 48 12:55:49 -384.171654 10.819430 BFGS: 49 12:55:49 -383.075980 10.658678 BFGS: 50 12:55:49 -381.984553 10.500444 BFGS: 51 12:55:49 -380.897413 10.344679 BFGS: 52 12:55:49 -379.814566 10.191332 BFGS: 53 12:55:49 -378.735996 10.040387 BFGS: 54 12:55:49 -377.661644 9.891824 BFGS: 55 12:55:49 -376.591722 9.745529 BFGS: 56 12:55:49 -375.526146 9.389076 BFGS: 57 12:55:49 -374.475352 9.249490 BFGS: 58 12:55:49 -373.425763 9.112113 BFGS: 59 12:55:50 -372.378071 8.976925 BFGS: 60 12:55:50 -371.333372 8.843770 BFGS: 61 12:55:50 -370.291911 8.712630 BFGS: 62 12:55:50 -369.254077 8.583469 BFGS: 63 12:55:50 -368.220048 8.456334 BFGS: 64 12:55:50 -367.190016 8.331141 BFGS: 65 12:55:50 -366.164152 8.207798 BFGS: 66 12:55:50 -365.142454 8.086390 BFGS: 67 12:55:50 -364.125055 7.966777 BFGS: 68 12:55:50 -363.111998 7.848977 BFGS: 69 12:55:50 -362.103284 7.733024 BFGS: 70 12:55:50 -361.098728 7.308256 BFGS: 71 12:55:50 -360.110327 7.198389 BFGS: 72 12:55:51 -359.122750 7.090220 BFGS: 73 12:55:51 -358.136975 6.983796 BFGS: 74 12:55:51 -357.154045 6.878935 BFGS: 75 12:55:51 -356.174122 6.775651 BFGS: 76 12:55:51 -355.197624 6.673937 BFGS: 77 12:55:51 -354.224973 6.573740 BFGS: 78 12:55:51 -353.256076 6.474955 BFGS: 79 12:55:51 -352.291423 6.665415 BFGS: 80 12:55:51 -351.332452 6.282021 BFGS: 81 12:55:51 -350.385282 6.187696 BFGS: 82 12:55:51 -349.440347 6.094860 BFGS: 83 12:55:51 -348.497933 6.003488 BFGS: 84 12:55:52 -347.559367 6.189214 BFGS: 85 12:55:52 -346.624942 5.824774 BFGS: 86 12:55:52 -345.700380 5.737368 BFGS: 87 12:55:52 -344.777917 5.651356 BFGS: 88 12:55:52 -343.858038 5.566694 BFGS: 89 12:55:52 -342.941549 5.483339 BFGS: 90 12:55:52 -342.028694 5.401233 BFGS: 91 12:55:52 -341.120000 5.580523 BFGS: 92 12:55:52 -340.215509 5.240626 BFGS: 93 12:55:52 -339.319622 5.162078 BFGS: 94 12:55:52 -338.426414 5.084733 BFGS: 95 12:55:52 -337.536908 5.260220 BFGS: 96 12:55:53 -336.650782 4.933378 BFGS: 97 12:55:53 -335.771613 4.859471 BFGS: 98 12:55:53 -334.895667 4.786611 BFGS: 99 12:55:53 -334.022898 4.714833 BFGS: 100 12:55:53 -333.153614 4.644106 BFGS: 101 12:55:53 -332.287934 4.574414 BFGS: 102 12:55:53 -331.426250 4.505659 BFGS: 103 12:55:53 -330.568725 4.673940 BFGS: 104 12:55:53 -329.714959 4.371231 BFGS: 105 12:55:53 -328.867883 4.305430 BFGS: 106 12:55:53 -328.024051 4.240631 BFGS: 107 12:55:53 -327.183493 4.176819 BFGS: 108 12:55:53 -326.346852 4.113877 BFGS: 109 12:55:54 -325.513898 4.051843 BFGS: 110 12:55:54 -324.684827 3.990689 BFGS: 111 12:55:54 -323.859778 3.613700 BFGS: 112 12:55:54 -323.041161 3.556650 BFGS: 113 12:55:54 -322.225852 3.500456 BFGS: 114 12:55:54 -321.413964 3.444996 BFGS: 115 12:55:54 -320.605659 3.390418 BFGS: 116 12:55:54 -319.800947 3.336623 BFGS: 117 12:55:54 -318.999956 3.283574 BFGS: 118 12:55:54 -318.202675 3.231299 BFGS: 119 12:55:54 -317.409133 3.179768 BFGS: 120 12:55:54 -316.619354 3.128965 BFGS: 121 12:55:55 -315.833315 3.078881 BFGS: 122 12:55:55 -315.051022 3.029504 BFGS: 123 12:55:55 -314.272242 3.270133 BFGS: 124 12:55:55 -313.498103 2.932743 BFGS: 125 12:55:55 -312.728882 2.885368 BFGS: 126 12:55:55 -311.962788 2.838728 BFGS: 127 12:55:55 -311.199790 3.073612 BFGS: 128 12:55:55 -310.440979 2.747339 BFGS: 129 12:55:55 -309.686141 2.979369 BFGS: 130 12:55:55 -308.934671 2.933259 BFGS: 131 12:55:55 -308.186210 2.615163 BFGS: 132 12:55:55 -307.442125 2.572327 BFGS: 133 12:55:55 -306.701121 2.530095 BFGS: 134 12:55:56 -305.963411 2.488445 BFGS: 135 12:55:56 -305.228991 2.447366 BFGS: 136 12:55:56 -304.497857 2.406851 BFGS: 137 12:55:56 -303.769654 2.627916 BFGS: 138 12:55:56 -303.045614 2.327406 BFGS: 139 12:55:56 -302.324595 2.545779 BFGS: 140 12:55:56 -301.607520 2.250170 BFGS: 141 12:55:56 -300.893718 2.212356 BFGS: 142 12:55:56 -300.183152 2.175058 BFGS: 143 12:55:56 -299.475789 2.138268 BFGS: 144 12:55:56 -298.771655 2.101974 BFGS: 145 12:55:56 -298.070753 2.066171 BFGS: 146 12:55:57 -297.372480 2.275493 BFGS: 147 12:55:57 -296.678393 1.995986 BFGS: 148 12:55:57 -295.986608 2.202800 BFGS: 149 12:55:57 -295.299185 1.927627 BFGS: 150 12:55:57 -294.614560 1.894168 BFGS: 151 12:55:57 -293.932236 2.097264 BFGS: 152 12:55:57 -293.254243 1.828594 BFGS: 153 12:55:57 -292.579098 1.796408 BFGS: 154 12:55:57 -291.906855 1.764715 BFGS: 155 12:55:57 -291.237763 1.733441 BFGS: 156 12:55:57 -290.571697 1.702579 BFGS: 157 12:55:57 -289.908659 1.672103 BFGS: 158 12:55:58 -289.248624 1.642056 BFGS: 159 12:55:58 -288.591640 1.612339 BFGS: 160 12:55:58 -287.937556 1.583083 BFGS: 161 12:55:58 -287.286418 1.554212 BFGS: 162 12:55:58 -286.638210 1.525722 BFGS: 163 12:55:58 -285.992942 1.497605 BFGS: 164 12:55:58 -285.350540 1.469860 BFGS: 165 12:55:58 -284.711049 1.442475 BFGS: 166 12:55:58 -284.074394 1.415454 BFGS: 167 12:55:58 -283.440594 1.388783 BFGS: 168 12:55:58 -282.809587 1.362464 BFGS: 169 12:55:58 -282.181439 1.336485 BFGS: 170 12:55:58 -281.555777 1.310909 BFGS: 171 12:55:59 -280.932952 1.285609 BFGS: 172 12:55:59 -280.313047 1.260635 BFGS: 173 12:55:59 -279.695699 1.236044 BFGS: 174 12:55:59 -279.081251 1.211713 BFGS: 175 12:55:59 -278.469533 1.187698 BFGS: 176 12:55:59 -277.860504 1.163992 BFGS: 177 12:55:59 -277.254091 1.140596 BFGS: 178 12:55:59 -276.650392 1.117500 BFGS: 179 12:55:59 -276.049217 1.094708 BFGS: 180 12:55:59 -275.450739 1.072206 BFGS: 181 12:55:59 -274.854852 1.049994 BFGS: 182 12:55:59 -274.261478 1.028071 BFGS: 183 12:56:00 -273.670754 1.006427 BFGS: 184 12:56:00 -273.082494 0.985066 BFGS: 185 12:56:00 -272.496558 0.964017 BFGS: 186 12:56:00 -271.913406 0.943196 BFGS: 187 12:56:00 -271.332703 0.922644 BFGS: 188 12:56:00 -270.754518 0.902354 BFGS: 189 12:56:00 -270.178798 0.882323 BFGS: 190 12:56:00 -269.605487 0.862551 BFGS: 191 12:56:00 -269.034667 0.777924 BFGS: 192 12:56:00 -268.466383 0.759115 BFGS: 193 12:56:00 -267.900476 0.740549 BFGS: 194 12:56:00 -267.336959 0.722221 BFGS: 195 12:56:00 -266.775842 0.704128 BFGS: 196 12:56:00 -266.217058 0.686268 BFGS: 197 12:56:01 -265.660850 0.668532 BFGS: 198 12:56:01 -265.106755 0.651129 BFGS: 199 12:56:01 -264.554062 0.472659 BFGS: 200 12:56:01 -264.005027 0.456692 BFGS: 201 12:56:01 -263.458294 0.440934 BFGS: 202 12:56:01 -262.913826 0.425385 BFGS: 203 12:56:01 -262.371632 0.410038 BFGS: 204 12:56:01 -261.831749 0.394841 BFGS: 205 12:56:01 -261.294167 0.507456 BFGS: 206 12:56:01 -260.758387 0.365144 BFGS: 207 12:56:01 -260.225120 0.350609 BFGS: 208 12:56:01 -259.694264 0.336236 BFGS: 209 12:56:01 -259.165598 0.322049 BFGS: 210 12:56:02 -258.639070 0.308049 BFGS: 211 12:56:02 -258.114726 0.294231 BFGS: 212 12:56:02 -257.592539 0.280591 BFGS: 213 12:56:02 -257.072594 0.267098 BFGS: 214 12:56:02 -256.554468 0.253817 BFGS: 215 12:56:02 -256.038650 0.240681 BFGS: 216 12:56:02 -255.524988 0.227721 BFGS: 217 12:56:02 -255.013345 0.214946 BFGS: 218 12:56:02 -254.505069 0.345815 BFGS: 219 12:56:02 -253.996040 0.189889 BFGS: 220 12:56:02 -253.490920 0.177601 BFGS: 221 12:56:02 -252.989426 0.306328 BFGS: 222 12:56:02 -252.486693 0.153470 BFGS: 223 12:56:03 -252.001151 0.281147 BFGS: 224 12:56:03 -251.502760 0.130254 BFGS: 225 12:56:03 -251.088744 0.120596 BFGS: 226 12:56:03 -250.596128 0.109198 BFGS: 227 12:56:03 -250.105482 0.097947 BFGS: 228 12:56:03 -249.616798 0.086841 BFGS: 229 12:56:03 -249.130071 0.075877 BFGS: 230 12:56:03 -248.645289 0.065055 BFGS: 231 12:56:03 -248.162450 0.054372 BFGS: 232 12:56:03 -247.681551 0.043826 BFGS: 233 12:56:03 -247.202609 0.033416 BFGS: 234 12:56:03 -246.725631 0.023138 BFGS: 235 12:56:03 -246.250740 0.012942 BFGS: 236 12:56:04 -245.777876 0.004161 BFGS: 237 12:56:04 -245.747344 0.004765 BFGS: 238 12:56:04 -245.744870 0.004801 BFGS: 239 12:56:04 -245.717762 0.005032 BFGS: 240 12:56:04 -245.697706 0.004866 BFGS: 241 12:56:04 -245.686402 0.003721 BFGS: 242 12:56:04 -245.712195 0.001702 BFGS: 243 12:56:04 -245.760597 0.001273 BFGS: 244 12:56:04 -245.784581 0.000911 BFGS: 245 12:56:04 -245.786133 0.000652 BFGS: 246 12:56:04 -245.783932 0.000505 BFGS: 247 12:56:04 -245.782115 0.000304 BFGS: 248 12:56:05 -245.781845 0.000084 BFGS: 249 12:56:05 -245.782720 0.000016 BFGS: 250 12:56:05 -245.783139 0.000013 BFGS: 251 12:56:05 -245.783185 0.000009 BFGS: 252 12:56:05 -245.783182 0.000006 BFGS: 253 12:56:05 -245.783173 0.000003 BFGS: 254 12:56:05 -245.783165 0.000002 BFGS: 255 12:56:05 -245.783171 0.000002 BFGS: 256 12:56:05 -245.784710 0.129800 BFGS: 257 12:56:05 -245.783170 0.000241 BFGS: 258 12:56:06 -245.783157 0.004814 BFGS: 259 12:56:06 -245.783168 0.000000 BFGS: 260 12:56:06 -245.783169 0.000000 BFGS: 261 12:56:06 -245.783169 0.000000 BFGS: 262 12:56:06 -245.783169 0.000000 BFGS: 263 12:56:06 -245.783169 0.000000 BFGS: 264 12:56:06 -245.783169 0.000000 BFGS: 265 12:56:06 -245.783169 0.000000 BFGS: 266 12:56:06 -245.783169 0.000000 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