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_002 ==== 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 01:58:32 -91.475181 1.3757 BFGS: 1 01:58:32 -91.589990 1.1520 BFGS: 2 01:58:32 -91.806783 0.6432 BFGS: 3 01:58:32 -91.928412 0.3307 BFGS: 4 01:58:32 -91.965574 0.3377 BFGS: 5 01:58:32 -91.977749 0.2751 BFGS: 6 01:58:32 -92.006402 0.2142 BFGS: 7 01:58:32 -92.010905 0.2001 BFGS: 8 01:58:32 -92.029470 0.1900 BFGS: 9 01:58:32 -92.040019 0.2030 BFGS: 10 01:58:32 -92.046264 0.2045 BFGS: 11 01:58:32 -92.048246 0.1951 BFGS: 12 01:58:32 -92.050949 0.1747 BFGS: 13 01:58:32 -92.055190 0.1357 BFGS: 14 01:58:32 -92.059430 0.0910 BFGS: 15 01:58:32 -92.061512 0.0624 BFGS: 16 01:58:32 -92.062136 0.0575 BFGS: 17 01:58:32 -92.062552 0.0554 BFGS: 18 01:58:32 -92.063290 0.0493 BFGS: 19 01:58:32 -92.064244 0.0571 BFGS: 20 01:58:32 -92.065087 0.0569 BFGS: 21 01:58:32 -92.065575 0.0465 BFGS: 22 01:58:32 -92.065921 0.0392 BFGS: 23 01:58:32 -92.066327 0.0350 BFGS: 24 01:58:32 -92.066732 0.0287 BFGS: 25 01:58:32 -92.066985 0.0250 BFGS: 26 01:58:32 -92.067109 0.0259 BFGS: 27 01:58:32 -92.067198 0.0222 BFGS: 28 01:58:32 -92.067277 0.0142 BFGS: 29 01:58:32 -92.067323 0.0073 BFGS: 30 01:58:32 -92.067339 0.0073 BFGS: 31 01:58:32 -92.067346 0.0059 BFGS: 32 01:58:32 -92.067353 0.0035 BFGS: 33 01:58:32 -92.067357 0.0019 BFGS: 34 01:58:32 -92.067358 0.0019 BFGS: 35 01:58:32 -92.067358 0.0019 BFGS: 36 01:58:32 -92.067358 0.0019 BFGS: 37 01:58:32 -92.067358 0.0017 BFGS: 38 01:58:32 -92.067359 0.0015 BFGS: 39 01:58:32 -92.067360 0.0012 BFGS: 40 01:58:32 -92.067360 0.0005 BFGS: 41 01:58:32 -92.067361 0.0001 BFGS: 42 01:58:32 -92.067361 0.0000 BFGS: 43 01:58:32 -92.067361 0.0000 BFGS: 44 01:58:32 -92.067361 0.0000 BFGS: 45 01:58:32 -92.067361 0.0000 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