element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 11:48:09 -133.963318 0.210224 BFGS: 1 11:48:09 -133.980461 0.190272 BFGS: 2 11:48:09 -134.063093 0.075443 BFGS: 3 11:48:10 -134.063598 0.074594 BFGS: 4 11:48:10 -134.065694 0.070101 BFGS: 5 11:48:10 -134.067395 0.065497 BFGS: 6 11:48:10 -134.068926 0.060632 BFGS: 7 11:48:10 -134.070032 0.057154 BFGS: 8 11:48:10 -134.071595 0.052234 BFGS: 9 11:48:10 -134.073883 0.044307 BFGS: 10 11:48:10 -134.076433 0.034116 BFGS: 11 11:48:10 -134.078205 0.029722 BFGS: 12 11:48:10 -134.079317 0.030933 BFGS: 13 11:48:10 -134.080490 0.029510 BFGS: 14 11:48:10 -134.082288 0.027120 BFGS: 15 11:48:10 -134.084283 0.021304 BFGS: 16 11:48:10 -134.085423 0.013775 BFGS: 17 11:48:10 -134.085732 0.012130 BFGS: 18 11:48:10 -134.085854 0.011254 BFGS: 19 11:48:10 -134.086049 0.009772 BFGS: 20 11:48:10 -134.086322 0.007655 BFGS: 21 11:48:10 -134.086550 0.006050 BFGS: 22 11:48:10 -134.086635 0.005768 BFGS: 23 11:48:10 -134.086656 0.005529 BFGS: 24 11:48:10 -134.086674 0.005189 BFGS: 25 11:48:10 -134.086712 0.004218 BFGS: 26 11:48:11 -134.086769 0.004238 BFGS: 27 11:48:11 -134.086819 0.002739 BFGS: 28 11:48:11 -134.086837 0.000803 BFGS: 29 11:48:11 -134.086839 0.000113 BFGS: 30 11:48:11 -134.086839 0.000010 BFGS: 31 11:48:11 -134.086839 0.000001 BFGS: 32 11:48:11 -134.086839 0.000000 BFGS: 33 11:48:11 -134.086839 0.000000 Minimization converged after 33 steps. Maximum force component: 2.7323969941734945e-09 eV/Angstrom Maximum stress component: 1.3462057790116876e-12 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', '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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.09997079e-02 9.09997079e-02 7.21303883e-01] [9.09000292e-01 9.09000292e-01 7.21303883e-01] [9.09000292e-01 9.09997079e-02 2.78696117e-01] [9.09997079e-02 9.09000292e-01 2.78696117e-01] [7.21303883e-01 9.09997079e-02 9.09997079e-02] [7.21303883e-01 9.09000292e-01 9.09000292e-01] [2.78696117e-01 9.09000292e-01 9.09997079e-02] [2.78696117e-01 9.09997079e-02 9.09000292e-01] [9.09997079e-02 7.21303883e-01 9.09997079e-02] [9.09000292e-01 7.21303883e-01 9.09000292e-01] [9.09997079e-02 2.78696117e-01 9.09000292e-01] [9.09000292e-01 2.78696117e-01 9.09997079e-02] [5.90999708e-01 5.90999708e-01 2.21303883e-01] [4.09000292e-01 4.09000292e-01 2.21303883e-01] [4.09000292e-01 5.90999708e-01 7.78696117e-01] [5.90999708e-01 4.09000292e-01 7.78696117e-01] [2.21303883e-01 5.90999708e-01 5.90999708e-01] [2.21303883e-01 4.09000292e-01 4.09000292e-01] [7.78696117e-01 4.09000292e-01 5.90999708e-01] [7.78696117e-01 5.90999708e-01 4.09000292e-01] [5.90999708e-01 2.21303883e-01 5.90999708e-01] [4.09000292e-01 2.21303883e-01 4.09000292e-01] [5.90999708e-01 7.78696117e-01 4.09000292e-01] [4.09000292e-01 7.78696117e-01 5.90999708e-01] [4.21917448e-17 4.21917448e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74025416e-01 1.74025416e-01 1.74025416e-01] [8.25974584e-01 8.25974584e-01 1.74025416e-01] [8.25974584e-01 1.74025416e-01 8.25974584e-01] [1.74025416e-01 8.25974584e-01 8.25974584e-01] [6.74025416e-01 6.74025416e-01 6.74025416e-01] [3.25974584e-01 3.25974584e-01 6.74025416e-01] [3.25974584e-01 6.74025416e-01 3.25974584e-01] [6.74025416e-01 3.25974584e-01 3.25974584e-01] [3.56234316e-01 3.56234316e-01 9.60252275e-01] [6.43765684e-01 6.43765684e-01 9.60252275e-01] [6.43765684e-01 3.56234316e-01 3.97477250e-02] [3.56234316e-01 6.43765684e-01 3.97477250e-02] [9.60252275e-01 3.56234316e-01 3.56234316e-01] [9.60252275e-01 6.43765684e-01 6.43765684e-01] [3.97477250e-02 6.43765684e-01 3.56234316e-01] [3.97477250e-02 3.56234316e-01 6.43765684e-01] [3.56234316e-01 9.60252275e-01 3.56234316e-01] [6.43765684e-01 9.60252275e-01 6.43765684e-01] [3.56234316e-01 3.97477250e-02 6.43765684e-01] [6.43765684e-01 3.97477250e-02 3.56234316e-01] [8.56234316e-01 8.56234316e-01 4.60252275e-01] [1.43765684e-01 1.43765684e-01 4.60252275e-01] [1.43765684e-01 8.56234316e-01 5.39747725e-01] [8.56234316e-01 1.43765684e-01 5.39747725e-01] [4.60252275e-01 8.56234316e-01 8.56234316e-01] [4.60252275e-01 1.43765684e-01 1.43765684e-01] [5.39747725e-01 1.43765684e-01 8.56234316e-01] [5.39747725e-01 8.56234316e-01 1.43765684e-01] [8.56234316e-01 4.60252275e-01 8.56234316e-01] [1.43765684e-01 4.60252275e-01 1.43765684e-01] [8.56234316e-01 5.39747725e-01 1.43765684e-01] [1.43765684e-01 5.39747725e-01 8.56234316e-01]] cellpar = Cell([[10.565763796436933, -1.8963331166926436e-32, 1.2197078863020892e-34], [-1.0306716354393256e-32, 10.565763796436933, 3.8795224527550514e-19], [6.160016446645525e-35, 3.8795224527550504e-19, 10.565763796436933]]) forces = [[ 2.60217281e-09 2.60217281e-09 1.10622920e-09] [-2.60217281e-09 -2.60217281e-09 1.10622920e-09] [-2.60217281e-09 2.60217281e-09 -1.10622920e-09] [ 2.60217281e-09 -2.60217281e-09 -1.10622920e-09] [ 1.10622920e-09 2.60217281e-09 2.60217281e-09] [ 1.10622920e-09 -2.60217281e-09 -2.60217281e-09] [-1.10622920e-09 -2.60217281e-09 2.60217281e-09] [-1.10622920e-09 2.60217281e-09 -2.60217281e-09] [ 2.60217281e-09 1.10622920e-09 2.60217281e-09] [-2.60217281e-09 1.10622920e-09 -2.60217281e-09] [ 2.60217281e-09 -1.10622920e-09 -2.60217281e-09] [-2.60217281e-09 -1.10622920e-09 2.60217281e-09] [ 2.60217281e-09 2.60217281e-09 1.10622920e-09] [-2.60217281e-09 -2.60217281e-09 1.10622920e-09] [-2.60217281e-09 2.60217281e-09 -1.10622920e-09] [ 2.60217281e-09 -2.60217281e-09 -1.10622920e-09] [ 1.10622920e-09 2.60217281e-09 2.60217281e-09] [ 1.10622920e-09 -2.60217281e-09 -2.60217281e-09] [-1.10622920e-09 -2.60217281e-09 2.60217281e-09] [-1.10622920e-09 2.60217281e-09 -2.60217281e-09] [ 2.60217281e-09 1.10622920e-09 2.60217281e-09] [-2.60217281e-09 1.10622920e-09 -2.60217281e-09] [ 2.60217281e-09 -1.10622920e-09 -2.60217281e-09] [-2.60217281e-09 -1.10622920e-09 2.60217281e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.73239699e-09 2.73239699e-09 2.73239699e-09] [-2.73239699e-09 -2.73239699e-09 2.73239699e-09] [-2.73239699e-09 2.73239699e-09 -2.73239699e-09] [ 2.73239699e-09 -2.73239699e-09 -2.73239699e-09] [ 2.73239699e-09 2.73239699e-09 2.73239699e-09] [-2.73239699e-09 -2.73239699e-09 2.73239699e-09] [-2.73239699e-09 2.73239699e-09 -2.73239699e-09] [ 2.73239699e-09 -2.73239699e-09 -2.73239699e-09] [-1.21901713e-09 -1.21901713e-09 -2.00667589e-09] [ 1.21901713e-09 1.21901713e-09 -2.00667589e-09] [ 1.21901713e-09 -1.21901713e-09 2.00667589e-09] [-1.21901713e-09 1.21901713e-09 2.00667589e-09] [-2.00667589e-09 -1.21901713e-09 -1.21901713e-09] [-2.00667589e-09 1.21901713e-09 1.21901713e-09] [ 2.00667589e-09 1.21901713e-09 -1.21901713e-09] [ 2.00667589e-09 -1.21901713e-09 1.21901713e-09] [-1.21901713e-09 -2.00667589e-09 -1.21901713e-09] [ 1.21901713e-09 -2.00667589e-09 1.21901713e-09] [-1.21901713e-09 2.00667589e-09 1.21901713e-09] [ 1.21901713e-09 2.00667589e-09 -1.21901713e-09] [-1.21901713e-09 -1.21901713e-09 -2.00667589e-09] [ 1.21901713e-09 1.21901713e-09 -2.00667589e-09] [ 1.21901713e-09 -1.21901713e-09 2.00667589e-09] [-1.21901713e-09 1.21901713e-09 2.00667589e-09] [-2.00667589e-09 -1.21901713e-09 -1.21901713e-09] [-2.00667589e-09 1.21901713e-09 1.21901713e-09] [ 2.00667589e-09 1.21901713e-09 -1.21901713e-09] [ 2.00667589e-09 -1.21901713e-09 1.21901713e-09] [-1.21901713e-09 -2.00667589e-09 -1.21901713e-09] [ 1.21901713e-09 -2.00667589e-09 1.21901713e-09] [-1.21901713e-09 2.00667589e-09 1.21901713e-09] [ 1.21901713e-09 2.00667589e-09 -1.21901713e-09]] stress = [-1.34620578e-12 -1.34620578e-12 -1.34620578e-12 2.92252374e-30 -2.10256643e-64 2.57826678e-61] energy per atom = -2.311842049981502 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0