element(s): ['Al', 'Pt'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4265', '1.9859209', '0.73459873', '0.92081273', '0.77049895', '0.67210799', '0.858283', '0.70178863', '0.60629175'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.67210799 0.858283 0.5 ] [0. 0.5 0. ] [0.92081273 0.77049895 0. ] [0.70178863 0.60629175 0.5 ]] spacegroup = 55 cell = [[5.4265, 0, 0], [0, 10.7766, 0], [0, 0, 3.9863]] ========================================= Step Time Energy fmax BFGS: 0 11:26:03 -91.475181 1.375748 BFGS: 1 11:26:03 -91.589990 1.151995 BFGS: 2 11:26:03 -91.806783 0.643245 BFGS: 3 11:26:03 -91.928412 0.330665 BFGS: 4 11:26:03 -91.965574 0.337720 BFGS: 5 11:26:03 -91.977749 0.275134 BFGS: 6 11:26:03 -92.006402 0.214237 BFGS: 7 11:26:03 -92.010905 0.200063 BFGS: 8 11:26:03 -92.029470 0.189957 BFGS: 9 11:26:03 -92.040019 0.203026 BFGS: 10 11:26:03 -92.046264 0.204495 BFGS: 11 11:26:03 -92.048246 0.195052 BFGS: 12 11:26:03 -92.050949 0.174698 BFGS: 13 11:26:03 -92.055190 0.135682 BFGS: 14 11:26:03 -92.059430 0.090987 BFGS: 15 11:26:03 -92.061512 0.062444 BFGS: 16 11:26:03 -92.062136 0.057520 BFGS: 17 11:26:03 -92.062552 0.055396 BFGS: 18 11:26:03 -92.063290 0.049277 BFGS: 19 11:26:03 -92.064244 0.057116 BFGS: 20 11:26:03 -92.065087 0.056946 BFGS: 21 11:26:03 -92.065575 0.046522 BFGS: 22 11:26:03 -92.065921 0.039204 BFGS: 23 11:26:03 -92.066327 0.035041 BFGS: 24 11:26:03 -92.066732 0.028692 BFGS: 25 11:26:03 -92.066985 0.025011 BFGS: 26 11:26:03 -92.067109 0.025933 BFGS: 27 11:26:03 -92.067198 0.022179 BFGS: 28 11:26:03 -92.067277 0.014150 BFGS: 29 11:26:03 -92.067323 0.007333 BFGS: 30 11:26:03 -92.067339 0.007303 BFGS: 31 11:26:03 -92.067346 0.005916 BFGS: 32 11:26:03 -92.067353 0.003481 BFGS: 33 11:26:03 -92.067357 0.001880 BFGS: 34 11:26:03 -92.067358 0.001872 BFGS: 35 11:26:03 -92.067358 0.001911 BFGS: 36 11:26:03 -92.067358 0.001883 BFGS: 37 11:26:03 -92.067358 0.001697 BFGS: 38 11:26:03 -92.067359 0.001484 BFGS: 39 11:26:03 -92.067360 0.001223 BFGS: 40 11:26:03 -92.067360 0.000483 BFGS: 41 11:26:03 -92.067361 0.000065 BFGS: 42 11:26:03 -92.067361 0.000007 BFGS: 43 11:26:03 -92.067361 0.000000 BFGS: 44 11:26:03 -92.067361 0.000000 BFGS: 45 11:26:03 -92.067361 0.000000 Minimization converged after 45 steps. Maximum force component: 3.3785260700192055e-10 eV/Angstrom Maximum stress component: 1.4606419678135254e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.86062261e-01 8.59446583e-01 5.00000000e-01] [3.13937739e-01 1.40553417e-01 5.00000000e-01] [8.13937739e-01 3.59446583e-01 5.00000000e-01] [1.86062261e-01 6.40553417e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [9.41569151e-01 7.57522348e-01 0.00000000e+00] [5.84308494e-02 2.42477652e-01 0.00000000e+00] [5.58430849e-01 2.57522348e-01 9.53068779e-37] [4.41569151e-01 7.42477652e-01 5.77484559e-37] [6.97640541e-01 6.09965690e-01 5.00000000e-01] [3.02359459e-01 3.90034310e-01 5.00000000e-01] [8.02359459e-01 1.09965690e-01 5.00000000e-01] [1.97640541e-01 8.90034310e-01 5.00000000e-01]] cellpar = Cell([[5.345304092224989, -1.052326223833672e-36, 0.0], [-5.2208653260097325e-36, 10.62407211820731, 0.0], [0.0, 0.0, 4.041948735112571]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.37852607e-10 5.74062655e-11 0.00000000e+00] [-3.37852607e-10 -5.74062655e-11 0.00000000e+00] [-3.37852607e-10 5.74062655e-11 0.00000000e+00] [ 3.37852607e-10 -5.74062655e-11 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.47420995e-10 2.90234448e-10 0.00000000e+00] [ 2.47420995e-10 -2.90234448e-10 0.00000000e+00] [ 2.47420995e-10 2.90234448e-10 0.00000000e+00] [-2.47420995e-10 -2.90234448e-10 0.00000000e+00] [-1.28506305e-10 -5.51309814e-11 0.00000000e+00] [ 1.28506305e-10 5.51309814e-11 0.00000000e+00] [ 1.28506305e-10 -5.51309814e-11 0.00000000e+00] [-1.28506305e-10 5.51309814e-11 0.00000000e+00]] stress = [ 1.46064197e-11 -9.69928425e-14 8.41958267e-13 0.00000000e+00 0.00000000e+00 -1.73638897e-33] energy per atom = -5.754210034040642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0