element(s): ['Al', 'Mg'] AFLOW prototype label: A67B41_cP108_221_aeh2il_cfgm Parameter names: ['a', 'x3', 'x4', 'x5', 'x6', 'y7', 'y8', 'y9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6683', '0.66789393', '0.6769566', '0.66911045', '0.16528577', '0.66515378', '0.83948894', '0.839681', '0.66969755', '0.8391166', '0.66583874'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0. 0. 0. ] [0.66789393 0. 0. ] [0.16528577 0.5 0. ] [0. 0.66515378 0.66515378] [0. 0.83948894 0.83948894] [0.5 0.839681 0.66969755] [0. 0.5 0.5 ] [0.6769566 0.5 0.5 ] [0.66911045 0.66911045 0.66911045] [0.8391166 0.8391166 0.66583874]] spacegroup = 221 cell = [[12.6683, 0, 0], [0, 12.6683, 0], [0, 0, 12.6683]] ========================================= Step Time Energy fmax BFGS: 0 14:39:26 -289.649406 0.347788 BFGS: 1 14:39:26 -289.737660 0.314267 BFGS: 2 14:39:26 -290.215390 0.136720 BFGS: 3 14:39:26 -290.230632 0.146818 BFGS: 4 14:39:26 -290.269709 0.142130 BFGS: 5 14:39:26 -290.308613 0.144761 BFGS: 6 14:39:26 -290.328935 0.112935 BFGS: 7 14:39:26 -290.335239 0.081836 BFGS: 8 14:39:26 -290.338648 0.064618 BFGS: 9 14:39:26 -290.345677 0.061613 BFGS: 10 14:39:27 -290.355098 0.044947 BFGS: 11 14:39:27 -290.363017 0.061388 BFGS: 12 14:39:27 -290.366157 0.060067 BFGS: 13 14:39:27 -290.367568 0.047560 BFGS: 14 14:39:27 -290.369318 0.030288 BFGS: 15 14:39:27 -290.371816 0.023451 BFGS: 16 14:39:27 -290.374130 0.023212 BFGS: 17 14:39:27 -290.375133 0.023687 BFGS: 18 14:39:27 -290.375411 0.023907 BFGS: 19 14:39:27 -290.375622 0.023899 BFGS: 20 14:39:27 -290.376061 0.023527 BFGS: 21 14:39:27 -290.376739 0.022452 BFGS: 22 14:39:27 -290.377425 0.020763 BFGS: 23 14:39:27 -290.377785 0.019549 BFGS: 24 14:39:28 -290.377948 0.019054 BFGS: 25 14:39:28 -290.378123 0.018631 BFGS: 26 14:39:28 -290.378478 0.017730 BFGS: 27 14:39:28 -290.379034 0.016096 BFGS: 28 14:39:28 -290.379580 0.014205 BFGS: 29 14:39:28 -290.379853 0.013267 BFGS: 30 14:39:28 -290.379962 0.013127 BFGS: 31 14:39:28 -290.380070 0.013056 BFGS: 32 14:39:28 -290.380294 0.012712 BFGS: 33 14:39:29 -290.380641 0.015508 BFGS: 34 14:39:29 -290.380987 0.012467 BFGS: 35 14:39:29 -290.381161 0.009247 BFGS: 36 14:39:29 -290.381228 0.008825 BFGS: 37 14:39:29 -290.381288 0.008496 BFGS: 38 14:39:29 -290.381384 0.007909 BFGS: 39 14:39:29 -290.381492 0.007141 BFGS: 40 14:39:29 -290.381570 0.006529 BFGS: 41 14:39:29 -290.381620 0.006509 BFGS: 42 14:39:30 -290.381682 0.006400 BFGS: 43 14:39:30 -290.381802 0.006200 BFGS: 44 14:39:30 -290.381994 0.009000 BFGS: 45 14:39:30 -290.382191 0.007884 BFGS: 46 14:39:30 -290.382291 0.007438 BFGS: 47 14:39:30 -290.382327 0.007531 BFGS: 48 14:39:30 -290.382357 0.007143 BFGS: 49 14:39:30 -290.382412 0.005768 BFGS: 50 14:39:31 -290.382484 0.005397 BFGS: 51 14:39:31 -290.382536 0.003979 BFGS: 52 14:39:31 -290.382551 0.001821 BFGS: 53 14:39:31 -290.382553 0.000964 BFGS: 54 14:39:31 -290.382553 0.000773 BFGS: 55 14:39:31 -290.382555 0.000614 BFGS: 56 14:39:31 -290.382556 0.000485 BFGS: 57 14:39:31 -290.382557 0.000227 BFGS: 58 14:39:32 -290.382557 0.000074 BFGS: 59 14:39:32 -290.382557 0.000008 BFGS: 60 14:39:32 -290.382557 0.000000 BFGS: 61 14:39:32 -290.382557 0.000000 BFGS: 62 14:39:32 -290.382557 0.000000 Minimization converged after 62 steps. Maximum force component: 5.425073138139553e-10 eV/Angstrom Maximum stress component: 4.4159213935682126e-13 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', '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', '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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.65953062e-01 2.51968534e-35 0.00000000e+00] [3.34046938e-01 0.00000000e+00 5.32946032e-35] [0.00000000e+00 6.65953062e-01 6.09371314e-35] [5.02606117e-35 3.34046938e-01 0.00000000e+00] [4.31621334e-35 0.00000000e+00 6.65953062e-01] [0.00000000e+00 4.76071339e-35 3.34046938e-01] [1.62583871e-01 5.00000000e-01 1.14257121e-35] [8.37416129e-01 5.00000000e-01 2.28514243e-35] [0.00000000e+00 1.62583871e-01 5.00000000e-01] [9.55763185e-37 8.37416129e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.62583871e-01] [5.00000000e-01 0.00000000e+00 8.37416129e-01] [5.00000000e-01 1.62583871e-01 0.00000000e+00] [5.00000000e-01 8.37416129e-01 3.80857071e-35] [1.62583871e-01 0.00000000e+00 5.00000000e-01] [8.37416129e-01 0.00000000e+00 5.00000000e-01] [2.59501709e-36 5.00000000e-01 8.37416129e-01] [0.00000000e+00 5.00000000e-01 1.62583871e-01] [0.00000000e+00 6.65480732e-01 6.65480732e-01] [4.73766362e-38 3.34519268e-01 6.65480732e-01] [2.81757588e-36 6.65480732e-01 3.34519268e-01] [0.00000000e+00 3.34519268e-01 3.34519268e-01] [6.65480732e-01 0.00000000e+00 6.65480732e-01] [6.65480732e-01 0.00000000e+00 3.34519268e-01] [3.34519268e-01 0.00000000e+00 6.65480732e-01] [3.34519268e-01 0.00000000e+00 3.34519268e-01] [6.65480732e-01 6.65480732e-01 7.61714143e-36] [3.34519268e-01 6.65480732e-01 0.00000000e+00] [6.65480732e-01 3.34519268e-01 9.52142678e-36] [3.34519268e-01 3.34519268e-01 3.80857071e-36] [0.00000000e+00 8.41921637e-01 8.41921637e-01] [3.44968401e-36 1.58078363e-01 8.41921637e-01] [0.00000000e+00 8.41921637e-01 1.58078363e-01] [0.00000000e+00 1.58078363e-01 1.58078363e-01] [8.41921637e-01 0.00000000e+00 8.41921637e-01] [8.41921637e-01 3.80857071e-36 1.58078363e-01] [1.58078363e-01 0.00000000e+00 8.41921637e-01] [1.58078363e-01 0.00000000e+00 1.58078363e-01] [8.41921637e-01 8.41921637e-01 0.00000000e+00] [1.58078363e-01 8.41921637e-01 1.52342829e-35] [8.41921637e-01 1.58078363e-01 0.00000000e+00] [1.58078363e-01 1.58078363e-01 1.90428536e-36] [5.00000000e-01 8.48744237e-01 6.71920615e-01] [5.00000000e-01 1.51255763e-01 6.71920615e-01] [5.00000000e-01 8.48744237e-01 3.28079385e-01] [5.00000000e-01 1.51255763e-01 3.28079385e-01] [6.71920615e-01 5.00000000e-01 8.48744237e-01] [6.71920615e-01 5.00000000e-01 1.51255763e-01] [3.28079385e-01 5.00000000e-01 8.48744237e-01] [3.28079385e-01 5.00000000e-01 1.51255763e-01] [8.48744237e-01 6.71920615e-01 5.00000000e-01] [1.51255763e-01 6.71920615e-01 5.00000000e-01] [8.48744237e-01 3.28079385e-01 5.00000000e-01] [1.51255763e-01 3.28079385e-01 5.00000000e-01] [8.48744237e-01 5.00000000e-01 3.28079385e-01] [1.51255763e-01 5.00000000e-01 3.28079385e-01] [8.48744237e-01 5.00000000e-01 6.71920615e-01] [1.51255763e-01 5.00000000e-01 6.71920615e-01] [5.00000000e-01 6.71920615e-01 1.51255763e-01] [5.00000000e-01 6.71920615e-01 8.48744237e-01] [5.00000000e-01 3.28079385e-01 1.51255763e-01] [5.00000000e-01 3.28079385e-01 8.48744237e-01] [6.71920615e-01 8.48744237e-01 5.00000000e-01] [6.71920615e-01 1.51255763e-01 5.00000000e-01] [3.28079385e-01 8.48744237e-01 5.00000000e-01] [3.28079385e-01 1.51255763e-01 5.00000000e-01] [6.49476541e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.61714143e-36] [6.78319313e-01 5.00000000e-01 5.00000000e-01] [3.21680687e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.78319313e-01 5.00000000e-01] [5.00000000e-01 3.21680687e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.78319313e-01] [5.00000000e-01 5.00000000e-01 3.21680687e-01] [6.69491275e-01 6.69491275e-01 6.69491275e-01] [3.30508725e-01 3.30508725e-01 6.69491275e-01] [3.30508725e-01 6.69491275e-01 3.30508725e-01] [6.69491275e-01 3.30508725e-01 3.30508725e-01] [6.69491275e-01 6.69491275e-01 3.30508725e-01] [3.30508725e-01 3.30508725e-01 3.30508725e-01] [6.69491275e-01 3.30508725e-01 6.69491275e-01] [3.30508725e-01 6.69491275e-01 6.69491275e-01] [8.37481204e-01 8.37481204e-01 6.69402334e-01] [1.62518796e-01 1.62518796e-01 6.69402334e-01] [1.62518796e-01 8.37481204e-01 3.30597666e-01] [8.37481204e-01 1.62518796e-01 3.30597666e-01] [6.69402334e-01 8.37481204e-01 8.37481204e-01] [6.69402334e-01 1.62518796e-01 1.62518796e-01] [3.30597666e-01 1.62518796e-01 8.37481204e-01] [3.30597666e-01 8.37481204e-01 1.62518796e-01] [8.37481204e-01 6.69402334e-01 8.37481204e-01] [1.62518796e-01 6.69402334e-01 1.62518796e-01] [8.37481204e-01 3.30597666e-01 1.62518796e-01] [1.62518796e-01 3.30597666e-01 8.37481204e-01] [8.37481204e-01 8.37481204e-01 3.30597666e-01] [1.62518796e-01 1.62518796e-01 3.30597666e-01] [8.37481204e-01 1.62518796e-01 6.69402334e-01] [1.62518796e-01 8.37481204e-01 6.69402334e-01] [8.37481204e-01 6.69402334e-01 1.62518796e-01] [1.62518796e-01 6.69402334e-01 8.37481204e-01] [1.62518796e-01 3.30597666e-01 1.62518796e-01] [8.37481204e-01 3.30597666e-01 8.37481204e-01] [6.69402334e-01 8.37481204e-01 1.62518796e-01] [6.69402334e-01 1.62518796e-01 8.37481204e-01] [3.30597666e-01 8.37481204e-01 8.37481204e-01] [3.30597666e-01 1.62518796e-01 1.62518796e-01]] cellpar = Cell([[12.642078153848052, -1.236875884997451e-31, 9.127707021930434e-32], [-4.3882138230768764e-32, 12.642078153848052, -5.280639678454874e-19], [4.278974061735662e-33, -5.280639678455262e-19, 12.642078153848052]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.57402989e-10 -3.49676005e-42 2.58048537e-42] [-3.57402989e-10 3.49676005e-42 -2.58048537e-42] [-1.24058776e-42 3.57402989e-10 -1.49288462e-29] [ 1.24058776e-42 -3.57402989e-10 1.49288462e-29] [ 1.20970469e-43 -1.49288462e-29 3.57402989e-10] [-1.20970469e-43 1.49288462e-29 -3.57402989e-10] [ 1.37380193e-10 -2.59709407e-32 9.91898751e-43] [-1.37380193e-10 -5.19418813e-32 1.29854703e-32] [-4.76862786e-43 1.37380193e-10 -5.76438901e-30] [ 2.59709407e-32 -1.37380193e-10 5.68647619e-30] [-2.59709407e-32 -5.73841807e-30 1.37380193e-10] [-5.19418813e-32 5.76438901e-30 -1.37380193e-10] [-4.76862786e-43 1.37380193e-10 -5.76438901e-30] [ 4.76862786e-43 -1.37380193e-10 5.76438901e-30] [ 1.37380193e-10 -2.59709407e-32 9.91898751e-43] [-1.37380193e-10 2.59709407e-32 -9.91898751e-43] [ 2.59709407e-32 5.73841807e-30 -1.37380193e-10] [-2.59709407e-32 -5.73841807e-30 1.37380193e-10] [-2.59709407e-32 5.14135376e-10 5.14135376e-10] [ 5.19418813e-32 -5.14135376e-10 5.14135376e-10] [-2.59709407e-32 5.14135376e-10 -5.14135376e-10] [ 1.61060448e-42 -5.14135376e-10 -5.14135376e-10] [ 5.14135376e-10 -2.15015831e-29 5.14135376e-10] [ 5.14135376e-10 2.15275540e-29 -5.14135376e-10] [-5.14135376e-10 -2.15015831e-29 5.14135376e-10] [-5.14135376e-10 2.14756121e-29 -5.14135376e-10] [ 5.14135376e-10 5.14135376e-10 -2.15015831e-29] [-5.14135376e-10 5.14135376e-10 -2.14496412e-29] [ 5.14135376e-10 -5.14135376e-10 2.14496412e-29] [-5.14135376e-10 -5.14135376e-10 2.14756121e-29] [ 1.69440382e-43 -5.40885708e-11 -5.40885708e-11] [-2.06055183e-43 5.40885708e-11 -5.40885708e-11] [ 2.06055183e-43 -5.40885708e-11 5.40885708e-11] [-1.69440382e-43 5.40885708e-11 5.40885708e-11] [-5.40885708e-11 2.25929827e-30 -5.40885708e-11] [-5.40885708e-11 -2.25929827e-30 5.40885708e-11] [ 5.40885708e-11 2.25929827e-30 -5.40885708e-11] [ 5.40885708e-11 -2.25929827e-30 5.40885708e-11] [-5.40885708e-11 -5.40885708e-11 2.25929827e-30] [ 5.40885708e-11 -5.40885708e-11 2.25929827e-30] [-5.40885708e-11 5.40885708e-11 -2.25929827e-30] [ 5.40885708e-11 5.40885708e-11 -2.25929827e-30] [ 2.59709407e-32 -1.55159831e-10 -4.07348517e-10] [-2.59709407e-32 1.55159831e-10 -4.07348517e-10] [-2.59709407e-32 -1.55159831e-10 4.07348517e-10] [-4.00702428e-43 1.55159831e-10 4.07348517e-10] [-4.07348517e-10 6.45510875e-30 -1.55159831e-10] [-4.07348517e-10 -6.48107969e-30 1.55159831e-10] [ 4.07348517e-10 6.45510875e-30 -1.55159831e-10] [ 4.07348517e-10 -6.48107969e-30 1.55159831e-10] [-1.55159831e-10 -4.07348517e-10 1.69891172e-29] [ 1.55159831e-10 -4.07348517e-10 1.70150881e-29] [-1.55159831e-10 4.07348517e-10 -1.70150881e-29] [ 1.55159831e-10 4.07348517e-10 -1.70150881e-29] [-1.55159831e-10 -1.69631463e-29 4.07348517e-10] [ 1.55159831e-10 -1.70410591e-29 4.07348517e-10] [-1.55159831e-10 1.70150881e-29 -4.07348517e-10] [ 1.55159831e-10 1.70670300e-29 -4.07348517e-10] [ 2.59709407e-32 -4.07348517e-10 1.55159831e-10] [-2.59709407e-32 -4.07348517e-10 -1.55159831e-10] [-2.59709407e-32 4.07348517e-10 1.55159831e-10] [-5.19418813e-32 4.07348517e-10 -1.55159831e-10] [-4.07348517e-10 -1.55159831e-10 6.48107969e-30] [-4.07348517e-10 1.55159831e-10 -6.45510875e-30] [ 4.07348517e-10 -1.55159831e-10 6.53302157e-30] [ 4.07348517e-10 1.55159831e-10 -6.50705063e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.42507314e-10 -5.19418813e-32 3.91695713e-42] [-5.42507314e-10 5.19418813e-32 -3.91695713e-42] [-1.88310661e-42 5.42507314e-10 -2.27126596e-29] [ 1.88310661e-42 -5.42507314e-10 2.27126596e-29] [-5.19418813e-32 -2.26607177e-29 5.42507314e-10] [ 5.19418813e-32 2.26607177e-29 -5.42507314e-10] [-6.07360101e-11 -6.07360101e-11 -6.07360101e-11] [ 6.07360101e-11 6.07360101e-11 -6.07360101e-11] [ 6.07360101e-11 -6.07360101e-11 6.07360101e-11] [-6.07360101e-11 6.07360101e-11 6.07360101e-11] [-6.07360101e-11 -6.07360101e-11 6.07360101e-11] [ 6.07360101e-11 6.07360101e-11 6.07360101e-11] [-6.07360101e-11 6.07360101e-11 -6.07360101e-11] [ 6.07360101e-11 -6.07360101e-11 -6.07360101e-11] [ 2.27069306e-10 2.27069306e-10 9.21773092e-11] [-2.27069306e-10 -2.27069306e-10 9.21773092e-11] [-2.27069306e-10 2.27069306e-10 -9.21773092e-11] [ 2.27069306e-10 -2.27069306e-10 -9.21773092e-11] [ 9.21773092e-11 2.27069306e-10 2.27069306e-10] [ 9.21773092e-11 -2.27069306e-10 -2.27069306e-10] [-9.21773092e-11 -2.27069306e-10 2.27069306e-10] [-9.21773092e-11 2.27069306e-10 -2.27069306e-10] [ 2.27069306e-10 9.21773092e-11 2.27069306e-10] [-2.27069306e-10 9.21773092e-11 -2.27069306e-10] [ 2.27069306e-10 -9.21773092e-11 -2.27069306e-10] [-2.27069306e-10 -9.21773092e-11 2.27069306e-10] [ 2.27069306e-10 2.27069306e-10 -9.21773092e-11] [-2.27069306e-10 -2.27069306e-10 -9.21773092e-11] [ 2.27069306e-10 -2.27069306e-10 9.21773092e-11] [-2.27069306e-10 2.27069306e-10 9.21773092e-11] [ 2.27069306e-10 9.21773092e-11 -2.27069306e-10] [-2.27069306e-10 9.21773092e-11 2.27069306e-10] [-2.27069306e-10 -9.21773092e-11 -2.27069306e-10] [ 2.27069306e-10 -9.21773092e-11 2.27069306e-10] [ 9.21773092e-11 2.27069306e-10 -2.27069306e-10] [ 9.21773092e-11 -2.27069306e-10 2.27069306e-10] [-9.21773092e-11 2.27069306e-10 2.27069306e-10] [-9.21773092e-11 -2.27069306e-10 -2.27069306e-10]] stress = [-4.41592139e-13 -4.41592139e-13 -4.41592139e-13 1.72263086e-28 2.57076432e-35 -5.84842496e-51] energy per atom = -2.6887273822713755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0