element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 17:06:53 -65.842838 0.083116 BFGS: 1 17:06:53 -65.843030 0.082842 BFGS: 2 17:06:53 -65.845566 0.076355 BFGS: 3 17:06:53 -65.845779 0.075222 BFGS: 4 17:06:53 -65.848342 0.059599 BFGS: 5 17:06:53 -65.850471 0.042040 BFGS: 6 17:06:53 -65.852182 0.045763 BFGS: 7 17:06:54 -65.852800 0.047797 BFGS: 8 17:06:54 -65.853028 0.045646 BFGS: 9 17:06:54 -65.853303 0.042930 BFGS: 10 17:06:54 -65.853869 0.039298 BFGS: 11 17:06:54 -65.854684 0.036977 BFGS: 12 17:06:54 -65.855426 0.038146 BFGS: 13 17:06:54 -65.855831 0.040948 BFGS: 14 17:06:54 -65.856116 0.042530 BFGS: 15 17:06:54 -65.856580 0.042559 BFGS: 16 17:06:54 -65.857456 0.038353 BFGS: 17 17:06:54 -65.858737 0.026913 BFGS: 18 17:06:54 -65.859765 0.015688 BFGS: 19 17:06:54 -65.860082 0.008018 BFGS: 20 17:06:54 -65.860117 0.005690 BFGS: 21 17:06:54 -65.860126 0.004529 BFGS: 22 17:06:54 -65.860142 0.004790 BFGS: 23 17:06:54 -65.860163 0.003789 BFGS: 24 17:06:54 -65.860178 0.001641 BFGS: 25 17:06:54 -65.860181 0.000448 BFGS: 26 17:06:54 -65.860182 0.000075 BFGS: 27 17:06:55 -65.860182 0.000005 BFGS: 28 17:06:55 -65.860182 0.000000 BFGS: 29 17:06:55 -65.860182 0.000000 Minimization converged after 29 steps. Maximum force component: 8.151137393091342e-09 eV/Angstrom Maximum stress component: 4.9430063317689456e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 1.06484463e-32 2.49795157e-01] [5.00000000e-01 5.00000000e-01 7.49795157e-01] [0.00000000e+00 5.00000000e-01 4.99795157e-01] [5.00000000e-01 0.00000000e+00 9.99795157e-01] [5.00000000e-01 0.00000000e+00 5.00204843e-01] [0.00000000e+00 5.00000000e-01 2.04843212e-04] [5.00000000e-01 5.00000000e-01 2.50204843e-01] [0.00000000e+00 1.46875121e-33 7.50204843e-01] [0.00000000e+00 0.00000000e+00 4.18034233e-01] [5.00000000e-01 5.00000000e-01 9.18034233e-01] [2.72299618e-33 5.00000000e-01 6.68034233e-01] [5.00000000e-01 1.43203243e-32 1.68034233e-01] [5.00000000e-01 2.20312681e-33 3.31965767e-01] [0.00000000e+00 5.00000000e-01 8.31965767e-01] [5.00000000e-01 5.00000000e-01 8.19657672e-02] [3.33541199e-33 0.00000000e+00 5.81965767e-01] [0.00000000e+00 4.58984753e-33 8.19923480e-02] [5.00000000e-01 5.00000000e-01 5.81992348e-01] [0.00000000e+00 5.00000000e-01 3.31992348e-01] [5.00000000e-01 7.34375605e-33 8.31992348e-01] [5.00000000e-01 1.32187609e-32 6.68007652e-01] [3.66814045e-33 5.00000000e-01 1.68007652e-01] [5.00000000e-01 5.00000000e-01 4.18007652e-01] [0.00000000e+00 0.00000000e+00 9.18007652e-01]] cellpar = Cell([[4.196065190274641, 7.162802029154441e-38, 1.4896242885180443e-38], [-1.4173125045172257e-37, 4.196065190274642, -7.6027023333075e-18], [7.5991807729912e-51, -4.614077681423573e-17, 24.881032464114302]]) forces = [[-2.52541487e-34 -1.51159242e-26 8.15113739e-09] [ 5.55591272e-34 -1.51159249e-26 8.15113739e-09] [-6.06099570e-34 -1.51159245e-26 8.15113739e-09] [-4.04066380e-34 -1.51159256e-26 8.15113739e-09] [-2.02033190e-34 1.51159238e-26 -8.15113739e-09] [-2.02033190e-34 1.51159254e-26 -8.15113739e-09] [ 1.01016595e-33 1.51159246e-26 -8.15113739e-09] [ 8.08132760e-34 1.51159240e-26 -8.15113739e-09] [ 2.02033190e-34 6.76265308e-27 -3.64670705e-09] [-5.62314226e-34 6.76265974e-27 -3.64670705e-09] [ 4.04066380e-34 6.76265782e-27 -3.64670705e-09] [ 6.56607867e-34 6.76265772e-27 -3.64670705e-09] [ 4.04066380e-34 -6.76265833e-27 3.64670705e-09] [ 2.02033190e-34 -6.76265651e-27 3.64670705e-09] [-2.90422711e-33 -6.76265712e-27 3.64670705e-09] [-2.42439828e-33 -6.76265676e-27 3.64670705e-09] [-2.32338168e-33 9.04646897e-27 -4.87823203e-09] [-4.84879656e-33 9.04646684e-27 -4.87823203e-09] [ 8.08132760e-34 9.04646422e-27 -4.87823203e-09] [ 1.21219914e-33 9.04646586e-27 -4.87823203e-09] [ 2.02033190e-33 -9.04646644e-27 4.87823203e-09] [ 1.51524892e-33 -9.04646927e-27 4.87823203e-09] [-8.08132760e-34 -9.04646442e-27 4.87823203e-09] [-4.04066380e-34 -9.04646734e-27 4.87823203e-09]] stress = [ 8.73987271e-12 8.73987271e-12 4.94300633e-11 2.34345887e-27 -2.95154795e-35 -1.63843825e-51] energy per atom = -2.744174241756714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0