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 15:10:20 -228.153171 3.055003 BFGS: 1 15:10:20 -233.159196 3.935380 BFGS: 2 15:10:20 -238.245217 1.443061 BFGS: 3 15:10:20 -237.811034 2.649682 BFGS: 4 15:10:20 -238.541143 0.445043 BFGS: 5 15:10:20 -238.550940 0.442256 BFGS: 6 15:10:20 -238.563790 0.434970 BFGS: 7 15:10:20 -238.590812 0.418513 BFGS: 8 15:10:20 -238.618383 0.426767 BFGS: 9 15:10:20 -238.647388 0.460122 BFGS: 10 15:10:20 -238.677008 0.464098 BFGS: 11 15:10:20 -238.706316 0.450053 BFGS: 12 15:10:20 -238.734533 0.424668 BFGS: 13 15:10:20 -238.761079 0.392270 BFGS: 14 15:10:20 -238.785574 0.357079 BFGS: 15 15:10:20 -238.807811 0.350443 BFGS: 16 15:10:20 -238.827720 0.343431 BFGS: 17 15:10:20 -238.845326 0.335877 BFGS: 18 15:10:21 -238.860719 0.327642 BFGS: 19 15:10:21 -238.874034 0.318605 BFGS: 20 15:10:21 -238.885434 0.308649 BFGS: 21 15:10:21 -238.895103 0.297652 BFGS: 22 15:10:21 -238.903244 0.285472 BFGS: 23 15:10:21 -238.910074 0.271937 BFGS: 24 15:10:21 -238.915832 0.256824 BFGS: 25 15:10:21 -238.920781 0.239842 BFGS: 26 15:10:21 -238.925210 0.220598 BFGS: 27 15:10:21 -238.929431 0.198566 BFGS: 28 15:10:21 -238.933765 0.175654 BFGS: 29 15:10:21 -238.938529 0.155198 BFGS: 30 15:10:21 -238.944041 0.128266 BFGS: 31 15:10:21 -238.950668 0.104039 BFGS: 32 15:10:21 -238.958486 0.073787 BFGS: 33 15:10:21 -238.961444 0.042613 BFGS: 34 15:10:21 -238.963137 0.023073 BFGS: 35 15:10:21 -238.963341 0.016875 BFGS: 36 15:10:21 -238.963353 0.014581 BFGS: 37 15:10:21 -238.963367 0.015278 BFGS: 38 15:10:21 -238.963397 0.017412 BFGS: 39 15:10:21 -238.963451 0.018545 BFGS: 40 15:10:21 -238.963522 0.016434 BFGS: 41 15:10:21 -238.963586 0.010859 BFGS: 42 15:10:21 -238.963634 0.007210 BFGS: 43 15:10:21 -238.963687 0.009074 BFGS: 44 15:10:21 -238.963764 0.012350 BFGS: 45 15:10:21 -238.963852 0.011927 BFGS: 46 15:10:21 -238.963906 0.006702 BFGS: 47 15:10:21 -238.963921 0.002097 BFGS: 48 15:10:21 -238.963923 0.000761 BFGS: 49 15:10:21 -238.963923 0.000266 BFGS: 50 15:10:21 -238.963923 0.000055 BFGS: 51 15:10:21 -238.963923 0.000011 BFGS: 52 15:10:21 -238.963923 0.000003 BFGS: 53 15:10:21 -238.963923 0.000001 BFGS: 54 15:10:21 -238.963923 0.000000 BFGS: 55 15:10:22 -238.963923 0.000000 BFGS: 56 15:10:22 -238.963923 0.000000 Minimization converged after 56 steps. Maximum force component: 3.84241997144737e-09 eV/Angstrom Maximum stress component: 2.25795784314007e-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([11.49137147681317, 8.313558498373098, 8.313558499386243]) forces = [[-2.99675102e-09 -1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 -3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 -3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 -3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 -3.84241997e-09] [ 2.99675102e-09 1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 -1.06515731e-09 -3.84241997e-09] [-2.99675102e-09 1.06515731e-09 3.84241997e-09] [ 2.99675102e-09 -1.06515731e-09 3.84241997e-09] [ 8.49852535e-31 5.12362600e-31 -1.94697788e-30] [ 8.32147274e-31 8.45398290e-31 1.63956032e-30] [ 2.12463134e-30 8.19780160e-31 6.14835120e-31] [ 5.66568357e-31 -2.04945040e-30 1.22967024e-30] [-1.69970507e-30 6.14835120e-31 1.63956032e-30] [ 1.27477880e-30 -1.40899715e-30 -1.20405211e-30] [ 5.66568357e-31 4.09890080e-31 1.63956032e-30] [ 3.96597850e-30 -1.22967024e-30 -2.86923056e-30] [ 7.08210446e-31 8.19780160e-31 1.02472520e-30] [ 8.32147274e-31 2.04945040e-31 2.04945040e-31] [ 1.13313671e-30 -6.14835120e-31 6.14835120e-31] [ 5.66568357e-31 8.19780160e-31 -2.04945040e-31] [-2.26627343e-30 0.00000000e+00 0.00000000e+00] [-2.83284178e-31 2.04945040e-30 8.19780160e-31] [-1.41642089e-30 2.56181300e-31 -8.19780160e-31] [ 1.41642089e-30 -1.22967024e-30 8.19780160e-31]] stress = [1.94506975e-10 3.23896861e-11 2.25795784e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.9784150604080635 =============================================== 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.