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: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== 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 13:40:04 -140.431612 0.2919 BFGS: 1 13:40:04 -140.442437 0.2812 BFGS: 2 13:40:04 -140.542166 0.1552 BFGS: 3 13:40:05 -140.588838 0.0972 BFGS: 4 13:40:05 -140.595111 0.0955 BFGS: 5 13:40:05 -140.598079 0.0938 BFGS: 6 13:40:06 -140.608591 0.0855 BFGS: 7 13:40:06 -140.615416 0.0781 BFGS: 8 13:40:06 -140.619071 0.0733 BFGS: 9 13:40:06 -140.620408 0.0721 BFGS: 10 13:40:06 -140.621923 0.0707 BFGS: 11 13:40:06 -140.624208 0.0676 BFGS: 12 13:40:06 -140.626731 0.0629 BFGS: 13 13:40:06 -140.628719 0.0582 BFGS: 14 13:40:06 -140.630402 0.0541 BFGS: 15 13:40:06 -140.632486 0.0491 BFGS: 16 13:40:07 -140.635073 0.0425 BFGS: 17 13:40:07 -140.637214 0.0366 BFGS: 18 13:40:07 -140.638364 0.0337 BFGS: 19 13:40:07 -140.639193 0.0320 BFGS: 20 13:40:07 -140.640622 0.0287 BFGS: 21 13:40:07 -140.643142 0.0290 BFGS: 22 13:40:07 -140.646201 0.0274 BFGS: 23 13:40:07 -140.647983 0.0119 BFGS: 24 13:40:07 -140.648376 0.0055 BFGS: 25 13:40:07 -140.648416 0.0047 BFGS: 26 13:40:07 -140.648432 0.0041 BFGS: 27 13:40:07 -140.648462 0.0028 BFGS: 28 13:40:08 -140.648482 0.0015 BFGS: 29 13:40:08 -140.648489 0.0003 BFGS: 30 13:40:08 -140.648490 0.0001 BFGS: 31 13:40:08 -140.648490 0.0000 BFGS: 32 13:40:08 -140.648490 0.0000 BFGS: 33 13:40:08 -140.648490 0.0000 Minimization converged after 33 steps. Maximum force component: 3.784380481169017e-09 eV/Angstrom Maximum stress component: 1.277772425723642e-10 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 = [[9.00356008e-02 9.00356008e-02 7.24065857e-01] [9.09964399e-01 9.09964399e-01 7.24065857e-01] [9.09964399e-01 9.00356008e-02 2.75934143e-01] [9.00356008e-02 9.09964399e-01 2.75934143e-01] [7.24065857e-01 9.00356008e-02 9.00356008e-02] [7.24065857e-01 9.09964399e-01 9.09964399e-01] [2.75934143e-01 9.09964399e-01 9.00356008e-02] [2.75934143e-01 9.00356008e-02 9.09964399e-01] [9.00356008e-02 7.24065857e-01 9.00356008e-02] [9.09964399e-01 7.24065857e-01 9.09964399e-01] [9.00356008e-02 2.75934143e-01 9.09964399e-01] [9.09964399e-01 2.75934143e-01 9.00356008e-02] [5.90035601e-01 5.90035601e-01 2.24065857e-01] [4.09964399e-01 4.09964399e-01 2.24065857e-01] [4.09964399e-01 5.90035601e-01 7.75934143e-01] [5.90035601e-01 4.09964399e-01 7.75934143e-01] [2.24065857e-01 5.90035601e-01 5.90035601e-01] [2.24065857e-01 4.09964399e-01 4.09964399e-01] [7.75934143e-01 4.09964399e-01 5.90035601e-01] [7.75934143e-01 5.90035601e-01 4.09964399e-01] [5.90035601e-01 2.24065857e-01 5.90035601e-01] [4.09964399e-01 2.24065857e-01 4.09964399e-01] [5.90035601e-01 7.75934143e-01 4.09964399e-01] [4.09964399e-01 7.75934143e-01 5.90035601e-01] [2.10958724e-17 2.10958724e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.79610095e-01 1.79610095e-01 1.79610095e-01] [8.20389905e-01 8.20389905e-01 1.79610095e-01] [8.20389905e-01 1.79610095e-01 8.20389905e-01] [1.79610095e-01 8.20389905e-01 8.20389905e-01] [6.79610095e-01 6.79610095e-01 6.79610095e-01] [3.20389905e-01 3.20389905e-01 6.79610095e-01] [3.20389905e-01 6.79610095e-01 3.20389905e-01] [6.79610095e-01 3.20389905e-01 3.20389905e-01] [3.56869578e-01 3.56869578e-01 9.62637047e-01] [6.43130422e-01 6.43130422e-01 9.62637047e-01] [6.43130422e-01 3.56869578e-01 3.73629530e-02] [3.56869578e-01 6.43130422e-01 3.73629530e-02] [9.62637047e-01 3.56869578e-01 3.56869578e-01] [9.62637047e-01 6.43130422e-01 6.43130422e-01] [3.73629530e-02 6.43130422e-01 3.56869578e-01] [3.73629530e-02 3.56869578e-01 6.43130422e-01] [3.56869578e-01 9.62637047e-01 3.56869578e-01] [6.43130422e-01 9.62637047e-01 6.43130422e-01] [3.56869578e-01 3.73629530e-02 6.43130422e-01] [6.43130422e-01 3.73629530e-02 3.56869578e-01] [8.56869578e-01 8.56869578e-01 4.62637047e-01] [1.43130422e-01 1.43130422e-01 4.62637047e-01] [1.43130422e-01 8.56869578e-01 5.37362953e-01] [8.56869578e-01 1.43130422e-01 5.37362953e-01] [4.62637047e-01 8.56869578e-01 8.56869578e-01] [4.62637047e-01 1.43130422e-01 1.43130422e-01] [5.37362953e-01 1.43130422e-01 8.56869578e-01] [5.37362953e-01 8.56869578e-01 1.43130422e-01] [8.56869578e-01 4.62637047e-01 8.56869578e-01] [1.43130422e-01 4.62637047e-01 1.43130422e-01] [8.56869578e-01 5.37362953e-01 1.43130422e-01] [1.43130422e-01 5.37362953e-01 8.56869578e-01]] cellpar = Cell([[10.468721767238655, 7.209515227356101e-33, -9.390186184585034e-33], [-1.679643490079839e-32, 10.468721767238655, -2.8307154350347746e-18], [9.366648514262664e-33, -2.8307154350347804e-18, 10.468721767238655]]) forces = [[-2.27311631e-09 -2.27311631e-09 -3.63136684e-09] [ 2.27311631e-09 2.27311631e-09 -3.63136684e-09] [ 2.27311631e-09 -2.27311631e-09 3.63136684e-09] [-2.27311631e-09 2.27311631e-09 3.63136684e-09] [-3.63136684e-09 -2.27311631e-09 -2.27311631e-09] [-3.63136684e-09 2.27311631e-09 2.27311631e-09] [ 3.63136684e-09 2.27311631e-09 -2.27311631e-09] [ 3.63136684e-09 -2.27311631e-09 2.27311631e-09] [-2.27311631e-09 -3.63136684e-09 -2.27311631e-09] [ 2.27311631e-09 -3.63136684e-09 2.27311631e-09] [-2.27311631e-09 3.63136684e-09 2.27311631e-09] [ 2.27311631e-09 3.63136684e-09 -2.27311631e-09] [-2.27311631e-09 -2.27311631e-09 -3.63136684e-09] [ 2.27311631e-09 2.27311631e-09 -3.63136684e-09] [ 2.27311631e-09 -2.27311631e-09 3.63136684e-09] [-2.27311631e-09 2.27311631e-09 3.63136684e-09] [-3.63136684e-09 -2.27311631e-09 -2.27311631e-09] [-3.63136684e-09 2.27311631e-09 2.27311631e-09] [ 3.63136684e-09 2.27311631e-09 -2.27311631e-09] [ 3.63136684e-09 -2.27311631e-09 2.27311631e-09] [-2.27311631e-09 -3.63136684e-09 -2.27311631e-09] [ 2.27311631e-09 -3.63136684e-09 2.27311631e-09] [-2.27311631e-09 3.63136684e-09 2.27311631e-09] [ 2.27311631e-09 3.63136684e-09 -2.27311631e-09] [ 2.15061597e-32 -2.15061597e-32 2.15061597e-32] [ 3.22592396e-32 3.22592396e-32 3.22592396e-32] [ 2.60558760e-09 2.60558760e-09 2.60558760e-09] [-2.60558760e-09 -2.60558760e-09 2.60558760e-09] [-2.60558760e-09 2.60558760e-09 -2.60558760e-09] [ 2.60558760e-09 -2.60558760e-09 -2.60558760e-09] [ 2.60558760e-09 2.60558760e-09 2.60558760e-09] [-2.60558760e-09 -2.60558760e-09 2.60558760e-09] [-2.60558760e-09 2.60558760e-09 -2.60558760e-09] [ 2.60558760e-09 -2.60558760e-09 -2.60558760e-09] [-9.39127019e-10 -9.39127019e-10 3.78438048e-09] [ 9.39127019e-10 9.39127019e-10 3.78438048e-09] [ 9.39127019e-10 -9.39127019e-10 -3.78438048e-09] [-9.39127019e-10 9.39127019e-10 -3.78438048e-09] [ 3.78438048e-09 -9.39127019e-10 -9.39127019e-10] [ 3.78438048e-09 9.39127019e-10 9.39127019e-10] [-3.78438048e-09 9.39127019e-10 -9.39127019e-10] [-3.78438048e-09 -9.39127019e-10 9.39127019e-10] [-9.39127019e-10 3.78438048e-09 -9.39127019e-10] [ 9.39127019e-10 3.78438048e-09 9.39127019e-10] [-9.39127019e-10 -3.78438048e-09 9.39127019e-10] [ 9.39127019e-10 -3.78438048e-09 -9.39127019e-10] [-9.39127019e-10 -9.39127019e-10 3.78438048e-09] [ 9.39127019e-10 9.39127019e-10 3.78438048e-09] [ 9.39127019e-10 -9.39127019e-10 -3.78438048e-09] [-9.39127019e-10 9.39127019e-10 -3.78438048e-09] [ 3.78438048e-09 -9.39127019e-10 -9.39127019e-10] [ 3.78438048e-09 9.39127019e-10 9.39127019e-10] [-3.78438048e-09 9.39127019e-10 -9.39127019e-10] [-3.78438048e-09 -9.39127019e-10 9.39127019e-10] [-9.39127019e-10 3.78438048e-09 -9.39127019e-10] [ 9.39127019e-10 3.78438048e-09 9.39127019e-10] [-9.39127019e-10 -3.78438048e-09 9.39127019e-10] [ 9.39127019e-10 -3.78438048e-09 -9.39127019e-10]] stress = [-1.27777243e-10 -1.27777243e-10 -1.27777243e-10 9.96008077e-31 -9.37242338e-36 -3.01221537e-54] energy per atom = -2.4249739598615854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0