element(s): ['Mg', 'Y'] AFLOW prototype label: A24B5_cI58_217_2g_ac 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: ['11.2651', '0.31163023', '0.64373454', '0.03177236', '0.9102074', '0.28037204'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Y', 'Y'] representative atom coordinates = [[0.14373454 0.14373454 0.53177236] [0.4102074 0.4102074 0.78037204] [0. 0. 0. ] [0.31163023 0.31163023 0.31163023]] spacegroup = 217 cell = [[11.2651, 0, 0], [0, 11.2651, 0], [0, 0, 11.2651]] ========================================= Step Time Energy fmax BFGS: 0 11:05:20 -121.202450 0.1556 BFGS: 1 11:05:20 -121.215243 0.1489 BFGS: 2 11:05:21 -121.320194 0.0829 BFGS: 3 11:05:21 -121.324724 0.0828 BFGS: 4 11:05:21 -121.368373 0.0815 BFGS: 5 11:05:22 -121.373893 0.0817 BFGS: 6 11:05:23 -121.376013 0.0817 BFGS: 7 11:05:23 -121.377624 0.0811 BFGS: 8 11:05:24 -121.381803 0.0783 BFGS: 9 11:05:24 -121.385802 0.0741 BFGS: 10 11:05:25 -121.388367 0.0699 BFGS: 11 11:05:26 -121.389340 0.0680 BFGS: 12 11:05:26 -121.390169 0.0663 BFGS: 13 11:05:27 -121.391995 0.0623 BFGS: 14 11:05:27 -121.395823 0.0526 BFGS: 15 11:05:27 -121.401666 0.0433 BFGS: 16 11:05:28 -121.407132 0.0368 BFGS: 17 11:05:28 -121.411383 0.0244 BFGS: 18 11:05:29 -121.412340 0.0202 BFGS: 19 11:05:29 -121.412624 0.0181 BFGS: 20 11:05:30 -121.412952 0.0141 BFGS: 21 11:05:30 -121.413323 0.0081 BFGS: 22 11:05:30 -121.413600 0.0055 BFGS: 23 11:05:30 -121.413679 0.0043 BFGS: 24 11:05:30 -121.413693 0.0051 BFGS: 25 11:05:31 -121.413701 0.0051 BFGS: 26 11:05:31 -121.413718 0.0043 BFGS: 27 11:05:31 -121.413735 0.0025 BFGS: 28 11:05:31 -121.413744 0.0006 BFGS: 29 11:05:31 -121.413746 0.0001 BFGS: 30 11:05:31 -121.413746 0.0000 BFGS: 31 11:05:31 -121.413746 0.0000 BFGS: 32 11:05:31 -121.413746 0.0000 BFGS: 33 11:05:32 -121.413746 0.0000 Minimization converged after 33 steps. Maximum force component: 6.513717083524886e-10 eV/Angstrom Maximum stress component: 1.9511583489039998e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[1.41247179e-01 1.41247179e-01 5.37547472e-01] [8.58752821e-01 8.58752821e-01 5.37547472e-01] [8.58752821e-01 1.41247179e-01 4.62452528e-01] [1.41247179e-01 8.58752821e-01 4.62452528e-01] [5.37547472e-01 1.41247179e-01 1.41247179e-01] [5.37547472e-01 8.58752821e-01 8.58752821e-01] [4.62452528e-01 8.58752821e-01 1.41247179e-01] [4.62452528e-01 1.41247179e-01 8.58752821e-01] [1.41247179e-01 5.37547472e-01 1.41247179e-01] [8.58752821e-01 5.37547472e-01 8.58752821e-01] [1.41247179e-01 4.62452528e-01 8.58752821e-01] [8.58752821e-01 4.62452528e-01 1.41247179e-01] [6.41247179e-01 6.41247179e-01 3.75474720e-02] [3.58752821e-01 3.58752821e-01 3.75474720e-02] [3.58752821e-01 6.41247179e-01 9.62452528e-01] [6.41247179e-01 3.58752821e-01 9.62452528e-01] [3.75474720e-02 6.41247179e-01 6.41247179e-01] [3.75474720e-02 3.58752821e-01 3.58752821e-01] [9.62452528e-01 3.58752821e-01 6.41247179e-01] [9.62452528e-01 6.41247179e-01 3.58752821e-01] [6.41247179e-01 3.75474720e-02 6.41247179e-01] [3.58752821e-01 3.75474720e-02 3.58752821e-01] [6.41247179e-01 9.62452528e-01 3.58752821e-01] [3.58752821e-01 9.62452528e-01 6.41247179e-01] [4.08405439e-01 4.08405439e-01 7.81666449e-01] [5.91594561e-01 5.91594561e-01 7.81666449e-01] [5.91594561e-01 4.08405439e-01 2.18333551e-01] [4.08405439e-01 5.91594561e-01 2.18333551e-01] [7.81666449e-01 4.08405439e-01 4.08405439e-01] [7.81666449e-01 5.91594561e-01 5.91594561e-01] [2.18333551e-01 5.91594561e-01 4.08405439e-01] [2.18333551e-01 4.08405439e-01 5.91594561e-01] [4.08405439e-01 7.81666449e-01 4.08405439e-01] [5.91594561e-01 7.81666449e-01 5.91594561e-01] [4.08405439e-01 2.18333551e-01 5.91594561e-01] [5.91594561e-01 2.18333551e-01 4.08405439e-01] [9.08405439e-01 9.08405439e-01 2.81666449e-01] [9.15945613e-02 9.15945613e-02 2.81666449e-01] [9.15945613e-02 9.08405439e-01 7.18333551e-01] [9.08405439e-01 9.15945613e-02 7.18333551e-01] [2.81666449e-01 9.08405439e-01 9.08405439e-01] [2.81666449e-01 9.15945613e-02 9.15945613e-02] [7.18333551e-01 9.15945613e-02 9.08405439e-01] [7.18333551e-01 9.08405439e-01 9.15945613e-02] [9.08405439e-01 2.81666449e-01 9.08405439e-01] [9.15945613e-02 2.81666449e-01 9.15945613e-02] [9.08405439e-01 7.18333551e-01 9.15945613e-02] [9.15945613e-02 7.18333551e-01 9.08405439e-01] [1.57686735e-16 1.57686735e-16 2.36530103e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.12724841e-01 3.12724841e-01 3.12724841e-01] [6.87275159e-01 6.87275159e-01 3.12724841e-01] [6.87275159e-01 3.12724841e-01 6.87275159e-01] [3.12724841e-01 6.87275159e-01 6.87275159e-01] [8.12724841e-01 8.12724841e-01 8.12724841e-01] [1.87275159e-01 1.87275159e-01 8.12724841e-01] [1.87275159e-01 8.12724841e-01 1.87275159e-01] [8.12724841e-01 1.87275159e-01 1.87275159e-01]] cellpar = Cell([[11.200324497229957, -2.1675731085074802e-32, -3.6962816149216634e-34], [-1.3522083029828863e-32, 11.200324497229957, -1.938048396202536e-19], [-1.3128191015279496e-33, -1.9380483961984333e-19, 11.200324497229957]]) forces = [[ 1.59414198e-10 1.59414198e-10 3.65292135e-10] [-1.59414198e-10 -1.59414198e-10 3.65292135e-10] [-1.59414198e-10 1.59414198e-10 -3.65292135e-10] [ 1.59414198e-10 -1.59414198e-10 -3.65292135e-10] [ 3.65292135e-10 1.59414198e-10 1.59414198e-10] [ 3.65292135e-10 -1.59414198e-10 -1.59414198e-10] [-3.65292135e-10 -1.59414198e-10 1.59414198e-10] [-3.65292135e-10 1.59414198e-10 -1.59414198e-10] [ 1.59414198e-10 3.65292135e-10 1.59414198e-10] [-1.59414198e-10 3.65292135e-10 -1.59414198e-10] [ 1.59414198e-10 -3.65292135e-10 -1.59414198e-10] [-1.59414198e-10 -3.65292135e-10 1.59414198e-10] [ 1.59414198e-10 1.59414198e-10 3.65292135e-10] [-1.59414198e-10 -1.59414198e-10 3.65292135e-10] [-1.59414198e-10 1.59414198e-10 -3.65292135e-10] [ 1.59414198e-10 -1.59414198e-10 -3.65292135e-10] [ 3.65292135e-10 1.59414198e-10 1.59414198e-10] [ 3.65292135e-10 -1.59414198e-10 -1.59414198e-10] [-3.65292135e-10 -1.59414198e-10 1.59414198e-10] [-3.65292135e-10 1.59414198e-10 -1.59414198e-10] [ 1.59414198e-10 3.65292135e-10 1.59414198e-10] [-1.59414198e-10 3.65292135e-10 -1.59414198e-10] [ 1.59414198e-10 -3.65292135e-10 -1.59414198e-10] [-1.59414198e-10 -3.65292135e-10 1.59414198e-10] [-1.51779580e-10 -1.51779580e-10 -6.51371708e-10] [ 1.51779580e-10 1.51779580e-10 -6.51371708e-10] [ 1.51779580e-10 -1.51779580e-10 6.51371708e-10] [-1.51779580e-10 1.51779580e-10 6.51371708e-10] [-6.51371708e-10 -1.51779580e-10 -1.51779580e-10] [-6.51371708e-10 1.51779580e-10 1.51779580e-10] [ 6.51371708e-10 1.51779580e-10 -1.51779580e-10] [ 6.51371708e-10 -1.51779580e-10 1.51779580e-10] [-1.51779580e-10 -6.51371708e-10 -1.51779580e-10] [ 1.51779580e-10 -6.51371708e-10 1.51779580e-10] [-1.51779580e-10 6.51371708e-10 1.51779580e-10] [ 1.51779580e-10 6.51371708e-10 -1.51779580e-10] [-1.51779580e-10 -1.51779580e-10 -6.51371708e-10] [ 1.51779580e-10 1.51779580e-10 -6.51371708e-10] [ 1.51779580e-10 -1.51779580e-10 6.51371708e-10] [-1.51779580e-10 1.51779580e-10 6.51371708e-10] [-6.51371708e-10 -1.51779580e-10 -1.51779580e-10] [-6.51371708e-10 1.51779580e-10 1.51779580e-10] [ 6.51371708e-10 1.51779580e-10 -1.51779580e-10] [ 6.51371708e-10 -1.51779580e-10 1.51779580e-10] [-1.51779580e-10 -6.51371708e-10 -1.51779580e-10] [ 1.51779580e-10 -6.51371708e-10 1.51779580e-10] [-1.51779580e-10 6.51371708e-10 1.51779580e-10] [ 1.51779580e-10 6.51371708e-10 -1.51779580e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.01195953e-10 1.01195953e-10 1.01195953e-10] [-1.01195953e-10 -1.01195953e-10 1.01195953e-10] [-1.01195953e-10 1.01195953e-10 -1.01195953e-10] [ 1.01195953e-10 -1.01195953e-10 -1.01195953e-10] [ 1.01195953e-10 1.01195953e-10 1.01195953e-10] [-1.01195953e-10 -1.01195953e-10 1.01195953e-10] [-1.01195953e-10 1.01195953e-10 -1.01195953e-10] [ 1.01195953e-10 -1.01195953e-10 -1.01195953e-10]] stress = [ 1.95115835e-11 1.95115835e-11 1.95115835e-11 -6.87701828e-28 -1.23231037e-60 9.98741288e-61] energy per atom = -2.0933404533773468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0