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 09:08:31 -91.475181 1.375748 BFGS: 1 09:08:31 -91.589990 1.151995 BFGS: 2 09:08:31 -91.806783 0.643245 BFGS: 3 09:08:31 -91.928412 0.330665 BFGS: 4 09:08:31 -91.965574 0.337720 BFGS: 5 09:08:31 -91.977749 0.275134 BFGS: 6 09:08:31 -92.006402 0.214237 BFGS: 7 09:08:31 -92.010905 0.200063 BFGS: 8 09:08:31 -92.029470 0.189957 BFGS: 9 09:08:32 -92.040019 0.203026 BFGS: 10 09:08:32 -92.046264 0.204495 BFGS: 11 09:08:32 -92.048246 0.195052 BFGS: 12 09:08:32 -92.050949 0.174698 BFGS: 13 09:08:32 -92.055190 0.135682 BFGS: 14 09:08:32 -92.059430 0.090987 BFGS: 15 09:08:32 -92.061512 0.062444 BFGS: 16 09:08:32 -92.062136 0.057520 BFGS: 17 09:08:32 -92.062552 0.055396 BFGS: 18 09:08:32 -92.063290 0.049277 BFGS: 19 09:08:32 -92.064244 0.057116 BFGS: 20 09:08:32 -92.065087 0.056946 BFGS: 21 09:08:32 -92.065575 0.046522 BFGS: 22 09:08:32 -92.065921 0.039204 BFGS: 23 09:08:32 -92.066327 0.035041 BFGS: 24 09:08:32 -92.066732 0.028692 BFGS: 25 09:08:32 -92.066985 0.025011 BFGS: 26 09:08:32 -92.067109 0.025933 BFGS: 27 09:08:32 -92.067198 0.022179 BFGS: 28 09:08:32 -92.067277 0.014150 BFGS: 29 09:08:32 -92.067323 0.007333 BFGS: 30 09:08:32 -92.067339 0.007303 BFGS: 31 09:08:32 -92.067346 0.005916 BFGS: 32 09:08:32 -92.067353 0.003481 BFGS: 33 09:08:32 -92.067357 0.001880 BFGS: 34 09:08:32 -92.067358 0.001872 BFGS: 35 09:08:32 -92.067358 0.001911 BFGS: 36 09:08:32 -92.067358 0.001883 BFGS: 37 09:08:32 -92.067358 0.001697 BFGS: 38 09:08:32 -92.067359 0.001484 BFGS: 39 09:08:32 -92.067360 0.001223 BFGS: 40 09:08:32 -92.067360 0.000483 BFGS: 41 09:08:32 -92.067361 0.000065 BFGS: 42 09:08:32 -92.067361 0.000007 BFGS: 43 09:08:32 -92.067361 0.000000 BFGS: 44 09:08:32 -92.067361 0.000000 BFGS: 45 09:08:32 -92.067361 0.000000 Minimization converged after 45 steps. Maximum force component: 3.3784810019032996e-10 eV/Angstrom Maximum stress component: 1.460618509448479e-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. 0. 0. ] [0.5 0.5 0. ] [0.68606226 0.85944658 0.5 ] [0.31393774 0.14055342 0.5 ] [0.81393774 0.35944658 0.5 ] [0.18606226 0.64055342 0.5 ] [0. 0.5 0. ] [0.5 0. 0. ] [0.94156915 0.75752235 0. ] [0.05843085 0.24247765 0. ] [0.55843085 0.25752235 0. ] [0.44156915 0.74247765 0. ] [0.69764054 0.60996569 0.5 ] [0.30235946 0.39003431 0.5 ] [0.80235946 0.10996569 0.5 ] [0.19764054 0.89003431 0.5 ]] cellpar = Cell([[5.345304092224989, -4.775723584531333e-36, 0.0], [-4.5463695620983844e-36, 10.624072118207309, 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] [ 3.37848100e-10 5.73956820e-11 0.00000000e+00] [-3.37848100e-10 -5.73956820e-11 0.00000000e+00] [-3.37848100e-10 5.73956820e-11 0.00000000e+00] [ 3.37848100e-10 -5.73956820e-11 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.47423195e-10 2.90212021e-10 0.00000000e+00] [ 2.47423195e-10 -2.90212021e-10 0.00000000e+00] [ 2.47423195e-10 2.90212021e-10 0.00000000e+00] [-2.47423195e-10 -2.90212021e-10 0.00000000e+00] [-1.28499459e-10 -5.51210431e-11 0.00000000e+00] [ 1.28499459e-10 5.51210431e-11 0.00000000e+00] [ 1.28499459e-10 -5.51210431e-11 0.00000000e+00] [-1.28499459e-10 5.51210431e-11 0.00000000e+00]] stress = [ 1.46061851e-11 -9.73488292e-14 8.41594481e-13 0.00000000e+00 0.00000000e+00 1.73638897e-33] energy per atom = -5.754210034040643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0