element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 16:08:00 -58.203159 46.191438 BFGS: 1 16:08:00 -95.969168 36.496262 BFGS: 2 16:08:00 -123.494811 28.781518 BFGS: 3 16:08:00 -143.673814 22.419511 BFGS: 4 16:08:00 -158.539294 17.260145 BFGS: 5 16:08:00 -170.029211 12.674134 BFGS: 6 16:08:00 -178.148112 8.942774 BFGS: 7 16:08:00 -183.642453 5.921427 BFGS: 8 16:08:00 -187.135035 3.522393 BFGS: 9 16:08:00 -188.890541 1.971600 BFGS: 10 16:08:00 -189.770812 1.315020 BFGS: 11 16:08:00 -190.271529 1.820774 BFGS: 12 16:08:00 -190.611676 2.149591 BFGS: 13 16:08:00 -190.885441 2.368541 BFGS: 14 16:08:00 -191.132082 2.517772 BFGS: 15 16:08:00 -191.367976 2.621105 BFGS: 16 16:08:00 -191.600208 2.708987 BFGS: 17 16:08:01 -191.832070 2.772250 BFGS: 18 16:08:01 -192.065321 2.817577 BFGS: 19 16:08:01 -192.301259 2.854470 BFGS: 20 16:08:01 -192.543336 2.879649 BFGS: 21 16:08:01 -192.794818 2.907393 BFGS: 22 16:08:01 -193.062705 2.907396 BFGS: 23 16:08:01 -193.346983 2.902611 BFGS: 24 16:08:01 -193.649286 2.885129 BFGS: 25 16:08:01 -193.974892 2.871198 BFGS: 26 16:08:01 -194.329636 2.831909 BFGS: 27 16:08:01 -194.718022 2.800985 BFGS: 28 16:08:01 -195.149635 2.769562 BFGS: 29 16:08:01 -195.637792 2.741339 BFGS: 30 16:08:01 -196.200133 2.720978 BFGS: 31 16:08:01 -196.864020 2.715006 BFGS: 32 16:08:01 -197.675971 2.732544 BFGS: 33 16:08:01 -198.715430 2.786805 BFGS: 34 16:08:01 -200.126261 2.999682 BFGS: 35 16:08:01 -202.188567 4.126054 BFGS: 36 16:08:01 -205.486284 5.827579 BFGS: 37 16:08:01 -211.384417 8.613118 BFGS: 38 16:08:01 -220.194626 12.243842 BFGS: 39 16:08:01 -231.954317 16.082978 BFGS: 40 16:08:01 -246.338513 18.583395 BFGS: 41 16:08:01 -260.810870 15.364803 BFGS: 42 16:08:01 -267.137750 4.502841 BFGS: 43 16:08:01 -267.336787 2.201950 BFGS: 44 16:08:01 -267.416219 0.859471 BFGS: 45 16:08:01 -267.429041 0.820327 BFGS: 46 16:08:01 -267.453243 0.679154 BFGS: 47 16:08:01 -267.512566 0.939293 BFGS: 48 16:08:01 -267.548467 0.655564 BFGS: 49 16:08:01 -267.556058 0.200479 BFGS: 50 16:08:02 -267.556860 0.015641 BFGS: 51 16:08:02 -267.556874 0.007302 BFGS: 52 16:08:02 -267.556876 0.008083 BFGS: 53 16:08:02 -267.556887 0.010794 BFGS: 54 16:08:02 -267.556901 0.010999 BFGS: 55 16:08:02 -267.556917 0.007199 BFGS: 56 16:08:02 -267.556924 0.002810 BFGS: 57 16:08:02 -267.556924 0.000485 BFGS: 58 16:08:02 -267.556925 0.000023 BFGS: 59 16:08:02 -267.556925 0.000003 BFGS: 60 16:08:02 -267.556925 0.000000 BFGS: 61 16:08:02 -267.556925 0.000000 Minimization converged after 61 steps. Maximum force component: 7.066913039252405e-10 eV/Angstrom Maximum stress component: 1.1316566494158378e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.31841688e-32 1.18625026e-01 4.40687487e-01] [5.00000000e-01 3.81374974e-01 9.40687487e-01] [8.81374974e-01 5.00000000e-01 6.90687487e-01] [6.18625026e-01 1.10596506e-16 1.90687487e-01] [5.00000000e-01 1.18625026e-01 3.09312513e-01] [3.15240826e-32 3.81374974e-01 8.09312513e-01] [6.18625026e-01 5.00000000e-01 5.93125128e-02] [8.81374974e-01 1.47462008e-16 5.59312513e-01] [1.18625026e-01 1.47462008e-16 5.59312513e-01] [3.81374974e-01 5.00000000e-01 5.93125128e-02] [3.81374974e-01 1.10596506e-16 1.90687487e-01] [1.18625026e-01 5.00000000e-01 6.90687487e-01] [5.00000000e-01 6.18625026e-01 9.40687487e-01] [2.38303761e-32 8.81374974e-01 4.40687487e-01] [2.36033494e-32 6.18625026e-01 8.09312513e-01] [5.00000000e-01 8.81374974e-01 3.09312513e-01] [1.19300476e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.47462008e-16 8.75000000e-01] [2.50000000e-01 1.47462008e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.72363048e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.610703047737274, 1.389203728208959e-35, 1.0584804097796217e-37], [-9.849723552750914e-36, 5.610703047737282, -1.0336234820951859e-17], [-1.7025965374119783e-36, -1.465639788580126e-17, 7.934732344743493]]) forces = [[ 1.21716768e-29 7.06691304e-10 -1.13760929e-11] [-7.81476975e-30 -7.06691304e-10 -1.13760929e-11] [-7.06691304e-10 2.21195177e-29 -1.13760929e-11] [ 7.06691304e-10 2.10130016e-29 -1.13760929e-11] [ 2.21303214e-30 7.06691304e-10 1.13760929e-11] [ 2.76629018e-30 -7.06691304e-10 1.13760929e-11] [ 7.06691304e-10 -1.76934534e-29 1.13760929e-11] [-7.06691304e-10 -2.04597436e-29 1.13760929e-11] [ 7.06691304e-10 -1.93532275e-29 1.13760929e-11] [-7.06691304e-10 -2.21195177e-29 1.13760929e-11] [-7.06691304e-10 2.26727758e-29 -1.13760929e-11] [ 7.06691304e-10 1.43739052e-29 -1.13760929e-11] [ 1.21025195e-29 7.06691304e-10 -1.13760929e-11] [-3.87280625e-30 -7.06691304e-10 -1.13760929e-11] [ 3.87280625e-30 7.06691304e-10 1.13760929e-11] [ 2.76629018e-31 -7.06691304e-10 1.13760929e-11] [-5.53258036e-31 -1.36986064e-66 -1.04374227e-68] [-1.93640312e-30 2.89046483e-48 -1.56485004e-30] [ 2.21303214e-30 9.68201562e-31 1.56485004e-30] [ 2.21303214e-30 1.44523241e-48 -7.82425018e-31] [-2.21303214e-30 2.76629018e-30 -1.56485004e-30] [-2.21303214e-30 -8.99044308e-31 1.65625110e-48] [-1.52145960e-30 -3.76711676e-66 -2.87029124e-68] [-2.21303214e-30 2.89046483e-48 -1.56485004e-30]] stress = [-1.13165665e-10 -1.13165665e-10 -4.40249072e-11 -1.97154387e-26 -5.53733616e-34 -7.63935495e-50] energy per atom = -11.148205189165745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.