element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oF48_70_h_c Parameter names: ['a', 'b/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: ['8.2483', '1.4298219', '0.99456858', '0.23368425', '0.90269639', '0.73313568'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.97230361 0.14186432 0.35868425] [0.125 0.125 0.125 ]] spacegroup = 70 cell = [[11.7936, 0, 0], [0, 8.2035, 0], [0, 0, 8.2483]] ========================================= Step Time Energy fmax BFGS: 0 09:40:19 -228.153171 3.0550 BFGS: 1 09:40:19 -233.159196 3.9354 BFGS: 2 09:40:19 -238.245217 1.4431 BFGS: 3 09:40:19 -237.811034 2.6497 BFGS: 4 09:40:19 -238.541143 0.4450 BFGS: 5 09:40:19 -238.550940 0.4423 BFGS: 6 09:40:19 -238.563790 0.4350 BFGS: 7 09:40:19 -238.590812 0.4185 BFGS: 8 09:40:19 -238.618383 0.4268 BFGS: 9 09:40:19 -238.647388 0.4601 BFGS: 10 09:40:19 -238.677008 0.4641 BFGS: 11 09:40:19 -238.706316 0.4501 BFGS: 12 09:40:19 -238.734533 0.4247 BFGS: 13 09:40:19 -238.761079 0.3923 BFGS: 14 09:40:19 -238.785574 0.3571 BFGS: 15 09:40:19 -238.807811 0.3504 BFGS: 16 09:40:20 -238.827720 0.3434 BFGS: 17 09:40:20 -238.845326 0.3359 BFGS: 18 09:40:20 -238.860719 0.3276 BFGS: 19 09:40:20 -238.874034 0.3186 BFGS: 20 09:40:20 -238.885434 0.3086 BFGS: 21 09:40:20 -238.895103 0.2977 BFGS: 22 09:40:20 -238.903244 0.2855 BFGS: 23 09:40:20 -238.910074 0.2719 BFGS: 24 09:40:20 -238.915832 0.2568 BFGS: 25 09:40:20 -238.920781 0.2398 BFGS: 26 09:40:20 -238.925210 0.2206 BFGS: 27 09:40:20 -238.929431 0.1986 BFGS: 28 09:40:20 -238.933765 0.1757 BFGS: 29 09:40:20 -238.938529 0.1552 BFGS: 30 09:40:20 -238.944041 0.1283 BFGS: 31 09:40:20 -238.950668 0.1040 BFGS: 32 09:40:20 -238.958486 0.0738 BFGS: 33 09:40:20 -238.961444 0.0426 BFGS: 34 09:40:20 -238.963137 0.0231 BFGS: 35 09:40:20 -238.963341 0.0169 BFGS: 36 09:40:20 -238.963353 0.0146 BFGS: 37 09:40:20 -238.963367 0.0153 BFGS: 38 09:40:20 -238.963397 0.0174 BFGS: 39 09:40:20 -238.963451 0.0185 BFGS: 40 09:40:20 -238.963522 0.0164 BFGS: 41 09:40:20 -238.963586 0.0109 BFGS: 42 09:40:20 -238.963634 0.0072 BFGS: 43 09:40:20 -238.963687 0.0091 BFGS: 44 09:40:20 -238.963764 0.0124 BFGS: 45 09:40:20 -238.963852 0.0119 BFGS: 46 09:40:20 -238.963906 0.0067 BFGS: 47 09:40:20 -238.963921 0.0021 BFGS: 48 09:40:20 -238.963923 0.0008 BFGS: 49 09:40:20 -238.963923 0.0003 BFGS: 50 09:40:20 -238.963923 0.0001 BFGS: 51 09:40:20 -238.963923 0.0000 BFGS: 52 09:40:20 -238.963923 0.0000 BFGS: 53 09:40:20 -238.963923 0.0000 BFGS: 54 09:40:20 -238.963923 0.0000 BFGS: 55 09:40:20 -238.963923 0.0000 BFGS: 56 09:40:20 -238.963923 0.0000 Minimization converged after 56 steps. Maximum force component: 3.842461744510244e-09 eV/Angstrom Maximum stress component: 2.2579687576503975e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.97553246 0.14946563 0.35053437] [0.02446754 0.85053437 0.35053437] [0.02446754 0.14946563 0.64946563] [0.97553246 0.85053437 0.64946563] [0.27446754 0.10053437 0.89946563] [0.22553246 0.39946563 0.89946563] [0.22553246 0.10053437 0.60053437] [0.27446754 0.39946563 0.60053437] [0.97553246 0.64946563 0.85053437] [0.02446754 0.35053437 0.85053437] [0.02446754 0.64946563 0.14946563] [0.97553246 0.35053437 0.14946563] [0.27446754 0.60053437 0.39946563] [0.22553246 0.89946563 0.39946563] [0.22553246 0.60053437 0.10053437] [0.27446754 0.89946563 0.10053437] [0.47553246 0.14946563 0.85053437] [0.52446754 0.85053437 0.85053437] [0.52446754 0.14946563 0.14946563] [0.47553246 0.85053437 0.14946563] [0.77446754 0.10053437 0.39946563] [0.72553246 0.39946563 0.39946563] [0.72553246 0.10053437 0.10053437] [0.77446754 0.39946563 0.10053437] [0.47553246 0.64946563 0.35053437] [0.52446754 0.35053437 0.35053437] [0.52446754 0.64946563 0.64946563] [0.47553246 0.35053437 0.64946563] [0.77446754 0.60053437 0.89946563] [0.72553246 0.89946563 0.89946563] [0.72553246 0.60053437 0.60053437] [0.77446754 0.89946563 0.60053437] [0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ]] cellpar = Cell([11.491371476813166, 8.3135584983731, 8.313558499386243]) forces = [[-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-5.66568357e-31 -2.04945040e-30 -1.02472520e-30] [-1.20395776e-30 -1.43461528e-30 1.12719772e-30] [-1.91216820e-30 3.07417560e-31 5.12362600e-31] [-1.13313671e-30 4.09890080e-31 0.00000000e+00] [-1.41642089e-30 -1.02472520e-30 3.58653820e-31] [-1.44297878e-30 -6.14835120e-31 -1.28090650e-31] [ 5.66568357e-31 4.09890080e-31 8.19780160e-31] [-1.13313671e-30 -1.22967024e-30 0.00000000e+00] [-9.91494624e-31 -3.07417560e-31 1.53708780e-30] [-8.49852535e-31 -1.02472520e-30 -4.09890080e-31] [-1.41642089e-30 -3.07417560e-31 2.04945040e-31] [-1.41642089e-30 -5.37980730e-31 1.43461528e-30] [ 7.08210446e-31 -1.22967024e-30 -2.76675804e-30] [ 7.08210446e-32 2.56181300e-31 3.07417560e-31] [-1.62888403e-30 1.63956032e-30 3.07417560e-31] [ 5.66568357e-31 -1.22967024e-30 -2.45934048e-30]] stress = [1.94506716e-10 3.23910191e-11 2.25796876e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.978415060408056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oF48_70_h_c, while relaxed is A2B_tI24_141_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.