element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 14:22:54 -118.877956 0.527783 BFGS: 1 14:22:55 -118.978861 0.495562 BFGS: 2 14:22:56 -119.498138 0.332054 BFGS: 3 14:22:57 -119.804108 0.257084 BFGS: 4 14:22:58 -119.943051 0.383023 BFGS: 5 14:23:00 -119.982472 0.399555 BFGS: 6 14:23:01 -120.079312 0.367379 BFGS: 7 14:23:02 -120.183512 0.172442 BFGS: 8 14:23:03 -120.221958 0.158577 BFGS: 9 14:23:04 -120.233821 0.161081 BFGS: 10 14:23:05 -120.235216 0.159674 BFGS: 11 14:23:07 -120.254037 0.142297 BFGS: 12 14:23:08 -120.271253 0.126297 BFGS: 13 14:23:09 -120.287885 0.111115 BFGS: 14 14:23:10 -120.303677 0.096444 BFGS: 15 14:23:11 -120.318154 0.082119 BFGS: 16 14:23:12 -120.330898 0.075397 BFGS: 17 14:23:14 -120.341622 0.075332 BFGS: 18 14:23:15 -120.350168 0.072955 BFGS: 19 14:23:16 -120.356466 0.068059 BFGS: 20 14:23:17 -120.360550 0.059735 BFGS: 21 14:23:18 -120.362559 0.046479 BFGS: 22 14:23:20 -120.363355 0.036769 BFGS: 23 14:23:21 -120.364950 0.014241 BFGS: 24 14:23:22 -120.365367 0.008397 BFGS: 25 14:23:23 -120.365454 0.003071 BFGS: 26 14:23:24 -120.365464 0.001060 BFGS: 27 14:23:25 -120.365467 0.000282 BFGS: 28 14:23:27 -120.365467 0.000082 BFGS: 29 14:23:28 -120.365467 0.000015 BFGS: 30 14:23:29 -120.365467 0.000001 BFGS: 31 14:23:30 -120.365467 0.000000 BFGS: 32 14:23:31 -120.365467 0.000000 Minimization converged after 32 steps. Maximum force component: 1.1515997935886564e-09 eV/Angstrom Maximum stress component: 1.6198726110051783e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.04712270e-01 0.00000000e+00 0.00000000e+00] [6.95287730e-01 1.87875732e-35 0.00000000e+00] [4.35471234e-17 3.04712270e-01 7.45548156e-35] [4.35471234e-17 6.95287730e-01 0.00000000e+00] [4.35471234e-17 7.45548156e-35 3.04712270e-01] [4.35471234e-17 0.00000000e+00 6.95287730e-01] [8.04712270e-01 5.00000000e-01 5.00000000e-01] [1.95287730e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.04712270e-01 5.00000000e-01] [5.00000000e-01 1.95287730e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.04712270e-01] [5.00000000e-01 5.00000000e-01 1.95287730e-01] [3.29886622e-01 3.29886622e-01 3.29886622e-01] [6.70113378e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 3.29886622e-01 6.70113378e-01] [6.70113378e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 3.29886622e-01] [8.29886622e-01 8.29886622e-01 8.29886622e-01] [1.70113378e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 8.29886622e-01 1.70113378e-01] [1.70113378e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 8.29886622e-01] [4.35471234e-17 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.70052730e-01 6.70052730e-01] [4.35471234e-17 3.29947270e-01 6.70052730e-01] [0.00000000e+00 6.70052730e-01 3.29947270e-01] [1.37229011e-36 3.29947270e-01 3.29947270e-01] [6.70052730e-01 0.00000000e+00 6.70052730e-01] [6.70052730e-01 3.72774078e-35 3.29947270e-01] [3.29947270e-01 0.00000000e+00 6.70052730e-01] [3.29947270e-01 3.72774078e-35 3.29947270e-01] [6.70052730e-01 6.70052730e-01 0.00000000e+00] [3.29947270e-01 6.70052730e-01 7.45548156e-35] [6.70052730e-01 3.29947270e-01 0.00000000e+00] [3.29947270e-01 3.29947270e-01 0.00000000e+00] [5.00000000e-01 1.70052730e-01 1.70052730e-01] [5.00000000e-01 8.29947270e-01 1.70052730e-01] [5.00000000e-01 1.70052730e-01 8.29947270e-01] [5.00000000e-01 8.29947270e-01 8.29947270e-01] [1.70052730e-01 5.00000000e-01 1.70052730e-01] [1.70052730e-01 5.00000000e-01 8.29947270e-01] [8.29947270e-01 5.00000000e-01 1.70052730e-01] [8.29947270e-01 5.00000000e-01 8.29947270e-01] [1.70052730e-01 1.70052730e-01 5.00000000e-01] [8.29947270e-01 1.70052730e-01 5.00000000e-01] [1.70052730e-01 8.29947270e-01 5.00000000e-01] [8.29947270e-01 8.29947270e-01 5.00000000e-01]] cellpar = Cell([[10.332960680458, -4.5766359984715344e-32, -5.763828918247327e-32], [8.993066604107601e-33, 10.332960680458, -8.905202088983601e-18], [1.7769462261030872e-32, -8.905202088983676e-18, 10.332960680458]]) forces = [[ 1.15159979e-09 -1.59204467e-32 1.85738545e-32] [-1.15159979e-09 -5.30681557e-33 2.65340779e-33] [ 3.81427369e-32 1.15159979e-09 -9.92471990e-28] [-6.63351946e-33 -1.15159979e-09 9.92465357e-28] [ 7.29687141e-33 -9.92461377e-28 1.15159979e-09] [ 1.19403350e-32 9.92471990e-28 -1.15159979e-09] [ 1.15159979e-09 3.18408934e-32 7.96022335e-33] [-1.15159979e-09 1.06136311e-32 -1.59204467e-32] [ 2.12272623e-32 1.15159979e-09 -9.92477297e-28] [-1.00226972e-42 -1.15159979e-09 9.92477297e-28] [ 1.98039165e-42 -9.92445456e-28 1.15159979e-09] [ 1.06136311e-32 9.92477297e-28 -1.15159979e-09] [-1.43737532e-10 -1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 -1.43737532e-10 1.43737532e-10] [-1.43737532e-10 1.43737532e-10 1.43737532e-10] [-1.43737532e-10 -1.43737532e-10 1.43737532e-10] [ 1.43737532e-10 1.43737532e-10 1.43737532e-10] [-1.43737532e-10 1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 -1.43737532e-10 -1.43737532e-10] [-1.43737532e-10 -1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 -1.43737532e-10 1.43737532e-10] [-1.43737532e-10 1.43737532e-10 1.43737532e-10] [-1.43737532e-10 -1.43737532e-10 1.43737532e-10] [ 1.43737532e-10 1.43737532e-10 1.43737532e-10] [-1.43737532e-10 1.43737532e-10 -1.43737532e-10] [ 1.43737532e-10 -1.43737532e-10 -1.43737532e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.85738545e-32 1.71741898e-10 1.71741898e-10] [ 7.96022336e-33 -1.71741898e-10 1.71741898e-10] [-1.99005584e-33 1.71741898e-10 -1.71741898e-10] [-4.44814187e-43 -1.71741898e-10 -1.71741898e-10] [ 1.71741898e-10 -1.47974285e-28 1.71741898e-10] [ 1.71741898e-10 1.48000819e-28 -1.71741898e-10] [-1.71741898e-10 -1.48019393e-28 1.71741898e-10] [-1.71741898e-10 1.48022046e-28 -1.71741898e-10] [ 1.71741898e-10 1.71741898e-10 -1.48027353e-28] [-1.71741898e-10 1.71741898e-10 -1.48011432e-28] [ 1.71741898e-10 -1.71741898e-10 1.48024699e-28] [-1.71741898e-10 -1.71741898e-10 1.48022046e-28] [-2.12272623e-32 1.71741898e-10 1.71741898e-10] [-2.12272623e-32 -1.71741898e-10 1.71741898e-10] [-1.45870569e-43 1.71741898e-10 -1.71741898e-10] [-4.44814187e-43 -1.71741898e-10 -1.71741898e-10] [ 1.71741898e-10 -1.48016739e-28 1.71741898e-10] [ 1.71741898e-10 1.48011432e-28 -1.71741898e-10] [-1.71741898e-10 -1.48032660e-28 1.71741898e-10] [-1.71741898e-10 1.48022046e-28 -1.71741898e-10] [ 1.71741898e-10 1.71741898e-10 -1.48022046e-28] [-1.71741898e-10 1.71741898e-10 -1.48008779e-28] [ 1.71741898e-10 -1.71741898e-10 1.47995512e-28] [-1.71741898e-10 -1.71741898e-10 1.48022046e-28]] stress = [ 1.61987261e-11 1.61987261e-11 1.61987261e-11 -1.09235303e-26 -7.68577899e-35 2.41654486e-50] energy per atom = -2.2289901286682396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0