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_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== 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 15:47:00 -284.896629 0.222242 BFGS: 1 15:47:00 -284.918565 0.222366 BFGS: 2 15:47:00 -285.020030 0.220288 BFGS: 3 15:47:00 -285.025405 0.219394 BFGS: 4 15:47:01 -285.082086 0.206464 BFGS: 5 15:47:01 -285.116367 0.192761 BFGS: 6 15:47:01 -285.133451 0.178288 BFGS: 7 15:47:02 -285.140563 0.169286 BFGS: 8 15:47:02 -285.153116 0.156643 BFGS: 9 15:47:02 -285.170678 0.143410 BFGS: 10 15:47:03 -285.191314 0.130976 BFGS: 11 15:47:03 -285.212455 0.119454 BFGS: 12 15:47:04 -285.229749 0.109056 BFGS: 13 15:47:04 -285.237951 0.110388 BFGS: 14 15:47:04 -285.244797 0.129063 BFGS: 15 15:47:05 -285.263170 0.152102 BFGS: 16 15:47:05 -285.283834 0.149342 BFGS: 17 15:47:06 -285.302317 0.133172 BFGS: 18 15:47:06 -285.319162 0.112422 BFGS: 19 15:47:07 -285.334460 0.090302 BFGS: 20 15:47:07 -285.348267 0.081215 BFGS: 21 15:47:07 -285.360658 0.097618 BFGS: 22 15:47:07 -285.371741 0.110216 BFGS: 23 15:47:08 -285.381651 0.117824 BFGS: 24 15:47:08 -285.390532 0.120189 BFGS: 25 15:47:08 -285.398523 0.116741 BFGS: 26 15:47:08 -285.405751 0.106379 BFGS: 27 15:47:09 -285.412311 0.086811 BFGS: 28 15:47:09 -285.418230 0.060413 BFGS: 29 15:47:09 -285.421951 0.051818 BFGS: 30 15:47:10 -285.424293 0.033140 BFGS: 31 15:47:10 -285.425520 0.029709 BFGS: 32 15:47:10 -285.425923 0.026927 BFGS: 33 15:47:10 -285.426387 0.020191 BFGS: 34 15:47:10 -285.427042 0.016051 BFGS: 35 15:47:11 -285.427636 0.010518 BFGS: 36 15:47:11 -285.427920 0.010378 BFGS: 37 15:47:11 -285.428032 0.008629 BFGS: 38 15:47:11 -285.428135 0.008265 BFGS: 39 15:47:12 -285.428280 0.006582 BFGS: 40 15:47:13 -285.428395 0.004099 BFGS: 41 15:47:13 -285.428440 0.002756 BFGS: 42 15:47:13 -285.428452 0.002743 BFGS: 43 15:47:13 -285.428460 0.002452 BFGS: 44 15:47:14 -285.428471 0.001869 BFGS: 45 15:47:14 -285.428477 0.001013 BFGS: 46 15:47:14 -285.428479 0.000412 BFGS: 47 15:47:15 -285.428479 0.000372 BFGS: 48 15:47:15 -285.428479 0.000339 BFGS: 49 15:47:16 -285.428479 0.000244 BFGS: 50 15:47:16 -285.428479 0.000133 BFGS: 51 15:47:16 -285.428479 0.000058 BFGS: 52 15:47:16 -285.428479 0.000035 BFGS: 53 15:47:17 -285.428479 0.000037 BFGS: 54 15:47:17 -285.428479 0.000035 BFGS: 55 15:47:17 -285.428479 0.000026 BFGS: 56 15:47:17 -285.428479 0.000012 BFGS: 57 15:47:18 -285.428479 0.000007 BFGS: 58 15:47:18 -285.428479 0.000005 BFGS: 59 15:47:18 -285.428479 0.000004 BFGS: 60 15:47:19 -285.428479 0.000003 BFGS: 61 15:47:19 -285.428479 0.000002 BFGS: 62 15:47:20 -285.428479 0.000001 BFGS: 63 15:47:20 -285.428479 0.000000 BFGS: 64 15:47:21 -285.428479 0.000000 BFGS: 65 15:47:21 -285.428479 0.000000 BFGS: 66 15:47:22 -285.428479 0.000000 Minimization converged after 66 steps. Maximum force component: 2.9471367244390785e-09 eV/Angstrom Maximum stress component: 1.8914994756671947e-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', '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] [6.67797742e-01 5.16716403e-35 4.45170831e-35] [3.32202258e-01 0.00000000e+00 0.00000000e+00] [5.63115625e-35 6.67797742e-01 7.68563216e-35] [0.00000000e+00 3.32202258e-01 1.53712643e-35] [2.88040545e-35 2.15197700e-34 6.67797742e-01] [1.10633481e-36 0.00000000e+00 3.32202258e-01] [1.64825441e-01 5.00000000e-01 7.68563216e-35] [8.35174559e-01 5.00000000e-01 7.68563216e-35] [0.00000000e+00 1.64825441e-01 5.00000000e-01] [0.00000000e+00 8.35174559e-01 5.00000000e-01] [5.00000000e-01 3.07425286e-35 1.64825441e-01] [5.00000000e-01 0.00000000e+00 8.35174559e-01] [5.00000000e-01 1.64825441e-01 1.15284482e-35] [5.00000000e-01 8.35174559e-01 0.00000000e+00] [1.64825441e-01 7.68563216e-35 5.00000000e-01] [8.35174559e-01 4.61137929e-35 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.35174559e-01] [1.11999946e-36 5.00000000e-01 1.64825441e-01] [7.34659983e-37 6.65925930e-01 6.65925930e-01] [2.19273843e-36 3.34074070e-01 6.65925930e-01] [0.00000000e+00 6.65925930e-01 3.34074070e-01] [0.00000000e+00 3.34074070e-01 3.34074070e-01] [6.65925930e-01 0.00000000e+00 6.65925930e-01] [6.65925930e-01 0.00000000e+00 3.34074070e-01] [3.34074070e-01 0.00000000e+00 6.65925930e-01] [3.34074070e-01 0.00000000e+00 3.34074070e-01] [6.65925930e-01 6.65925930e-01 0.00000000e+00] [3.34074070e-01 6.65925930e-01 0.00000000e+00] [6.65925930e-01 3.34074070e-01 0.00000000e+00] [3.34074070e-01 3.34074070e-01 0.00000000e+00] [1.26351874e-37 8.41247654e-01 8.41247654e-01] [0.00000000e+00 1.58752346e-01 8.41247654e-01] [1.19739755e-36 8.41247654e-01 1.58752346e-01] [8.48515632e-37 1.58752346e-01 1.58752346e-01] [8.41247654e-01 9.22275859e-35 8.41247654e-01] [8.41247654e-01 0.00000000e+00 1.58752346e-01] [1.58752346e-01 1.22970114e-34 8.41247654e-01] [1.58752346e-01 0.00000000e+00 1.58752346e-01] [8.41247654e-01 8.41247654e-01 9.22275859e-35] [1.58752346e-01 8.41247654e-01 0.00000000e+00] [8.41247654e-01 1.58752346e-01 0.00000000e+00] [1.58752346e-01 1.58752346e-01 0.00000000e+00] [5.00000000e-01 8.40190220e-01 6.70718849e-01] [5.00000000e-01 1.59809780e-01 6.70718849e-01] [5.00000000e-01 8.40190220e-01 3.29281151e-01] [5.00000000e-01 1.59809780e-01 3.29281151e-01] [6.70718849e-01 5.00000000e-01 8.40190220e-01] [6.70718849e-01 5.00000000e-01 1.59809780e-01] [3.29281151e-01 5.00000000e-01 8.40190220e-01] [3.29281151e-01 5.00000000e-01 1.59809780e-01] [8.40190220e-01 6.70718849e-01 5.00000000e-01] [1.59809780e-01 6.70718849e-01 5.00000000e-01] [8.40190220e-01 3.29281151e-01 5.00000000e-01] [1.59809780e-01 3.29281151e-01 5.00000000e-01] [8.40190220e-01 5.00000000e-01 3.29281151e-01] [1.59809780e-01 5.00000000e-01 3.29281151e-01] [8.40190220e-01 5.00000000e-01 6.70718849e-01] [1.59809780e-01 5.00000000e-01 6.70718849e-01] [5.00000000e-01 6.70718849e-01 1.59809780e-01] [5.00000000e-01 6.70718849e-01 8.40190220e-01] [5.00000000e-01 3.29281151e-01 1.59809780e-01] [5.00000000e-01 3.29281151e-01 8.40190220e-01] [6.70718849e-01 8.40190220e-01 5.00000000e-01] [6.70718849e-01 1.59809780e-01 5.00000000e-01] [3.29281151e-01 8.40190220e-01 5.00000000e-01] [3.29281151e-01 1.59809780e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.22275859e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.22275859e-35] [6.75726631e-01 5.00000000e-01 5.00000000e-01] [3.24273369e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.75726631e-01 5.00000000e-01] [5.00000000e-01 3.24273369e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.75726631e-01] [5.00000000e-01 5.00000000e-01 3.24273369e-01] [6.69675241e-01 6.69675241e-01 6.69675241e-01] [3.30324759e-01 3.30324759e-01 6.69675241e-01] [3.30324759e-01 6.69675241e-01 3.30324759e-01] [6.69675241e-01 3.30324759e-01 3.30324759e-01] [6.69675241e-01 6.69675241e-01 3.30324759e-01] [3.30324759e-01 3.30324759e-01 3.30324759e-01] [6.69675241e-01 3.30324759e-01 6.69675241e-01] [3.30324759e-01 6.69675241e-01 6.69675241e-01] [8.38440809e-01 8.38440809e-01 6.67904764e-01] [1.61559191e-01 1.61559191e-01 6.67904764e-01] [1.61559191e-01 8.38440809e-01 3.32095236e-01] [8.38440809e-01 1.61559191e-01 3.32095236e-01] [6.67904764e-01 8.38440809e-01 8.38440809e-01] [6.67904764e-01 1.61559191e-01 1.61559191e-01] [3.32095236e-01 1.61559191e-01 8.38440809e-01] [3.32095236e-01 8.38440809e-01 1.61559191e-01] [8.38440809e-01 6.67904764e-01 8.38440809e-01] [1.61559191e-01 6.67904764e-01 1.61559191e-01] [8.38440809e-01 3.32095236e-01 1.61559191e-01] [1.61559191e-01 3.32095236e-01 8.38440809e-01] [8.38440809e-01 8.38440809e-01 3.32095236e-01] [1.61559191e-01 1.61559191e-01 3.32095236e-01] [8.38440809e-01 1.61559191e-01 6.67904764e-01] [1.61559191e-01 8.38440809e-01 6.67904764e-01] [8.38440809e-01 6.67904764e-01 1.61559191e-01] [1.61559191e-01 6.67904764e-01 8.38440809e-01] [1.61559191e-01 3.32095236e-01 1.61559191e-01] [8.38440809e-01 3.32095236e-01 8.38440809e-01] [6.67904764e-01 8.38440809e-01 1.61559191e-01] [6.67904764e-01 1.61559191e-01 8.38440809e-01] [3.32095236e-01 8.38440809e-01 8.38440809e-01] [3.32095236e-01 1.61559191e-01 1.61559191e-01]] cellpar = Cell([[12.529417915121297, -2.443047719503452e-32, 4.2552889923451864e-33], [-1.2915696020821083e-31, 12.529417915121297, 2.1055912414745104e-18], [1.1759421539456725e-32, 2.1055912414745273e-18, 12.529417915121297]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.77129107e-10 3.45375072e-43 8.84795309e-33] [ 1.77129107e-10 1.28697499e-32 -1.60871874e-33] [ 1.28697499e-32 -1.77129107e-10 -2.97636479e-29] [-1.82589942e-42 1.77129107e-10 2.97765176e-29] [-1.66243623e-43 -2.97539955e-29 -1.77129107e-10] [ 1.28697499e-32 2.97668653e-29 1.77129107e-10] [-2.14314991e-10 4.17881945e-43 9.65231246e-33] [ 2.14314991e-10 2.05915999e-31 -2.25220624e-32] [-2.57394999e-32 -2.14314991e-10 -3.60160202e-29] [-3.86092498e-32 2.14314991e-10 3.61189782e-29] [-2.01144246e-43 -3.60160202e-29 -2.14314991e-10] [ 1.02958000e-31 3.59902807e-29 2.14314991e-10] [ 2.20922256e-42 -2.14314991e-10 -3.60095853e-29] [-2.20922256e-42 2.14314991e-10 3.59967155e-29] [-2.14314991e-10 1.28697499e-32 -7.27864775e-44] [ 2.14314991e-10 -4.17881960e-43 -1.02958000e-31] [-1.28697499e-32 3.60160202e-29 2.14314991e-10] [ 1.28697499e-32 -3.60160202e-29 -2.14314991e-10] [-1.64520932e-41 1.75587285e-09 1.75587285e-09] [ 2.57394999e-32 -1.75587285e-09 1.75587285e-09] [-2.57394999e-32 1.75587285e-09 -1.75587285e-09] [ 1.64520932e-41 -1.75587285e-09 -1.75587285e-09] [ 1.75587285e-09 2.95077594e-28 1.75587285e-09] [ 1.75587285e-09 -2.95051855e-28 -1.75587285e-09] [-1.75587285e-09 2.95051855e-28 1.75587285e-09] [-1.75587285e-09 -2.95051855e-28 -1.75587285e-09] [ 1.75587285e-09 1.75587285e-09 2.95077594e-28] [-1.75587285e-09 1.75587285e-09 2.95103334e-28] [ 1.75587285e-09 -1.75587285e-09 -2.95103334e-28] [-1.75587285e-09 -1.75587285e-09 -2.95051855e-28] [-2.57394999e-32 -1.88411495e-09 -1.88411495e-09] [ 3.86092498e-32 1.88411495e-09 -1.88411495e-09] [-5.14789998e-32 -1.88411495e-09 1.88411495e-09] [ 2.57394999e-32 1.88411495e-09 1.88411495e-09] [-1.88411495e-09 -3.16628909e-28 -1.88411495e-09] [-1.88411495e-09 3.16731867e-28 1.88411495e-09] [ 1.88411495e-09 -3.16680388e-28 -1.88411495e-09] [ 1.88411495e-09 3.16680388e-28 1.88411495e-09] [-1.88411495e-09 -1.88411495e-09 -3.16628909e-28] [ 1.88411495e-09 -1.88411495e-09 -3.16525951e-28] [-1.88411495e-09 1.88411495e-09 3.16577430e-28] [ 1.88411495e-09 1.88411495e-09 3.16680388e-28] [ 1.69374535e-41 -1.59246144e-09 5.56060827e-10] [-1.58936773e-41 1.59246144e-09 5.56060827e-10] [ 1.58936773e-41 -1.59246144e-09 -5.56060827e-10] [-1.69374535e-41 1.59246144e-09 -5.56060827e-10] [ 5.56060827e-10 -2.67616013e-28 -1.59246144e-09] [ 5.56060827e-10 2.67616013e-28 1.59246144e-09] [-5.56060827e-10 -2.67616013e-28 -1.59246144e-09] [-5.56060827e-10 2.67616013e-28 1.59246144e-09] [-1.59246144e-09 5.56060827e-10 9.34470233e-29] [ 1.59246144e-09 5.56060827e-10 9.34470233e-29] [-1.59246144e-09 -5.56060827e-10 -9.34470233e-29] [ 1.59246144e-09 -5.56060827e-10 -9.34470233e-29] [-1.59246144e-09 -9.34470233e-29 -5.56060827e-10] [ 1.59246144e-09 -9.34470233e-29 -5.56060827e-10] [-1.59246144e-09 9.34470233e-29 5.56060827e-10] [ 1.59246144e-09 9.34470233e-29 5.56060827e-10] [-4.23744352e-42 5.56060827e-10 1.59246144e-09] [-7.22663671e-42 5.56060827e-10 -1.59246144e-09] [ 7.22663671e-42 -5.56060827e-10 1.59246144e-09] [ 4.23744352e-42 -5.56060827e-10 -1.59246144e-09] [ 5.56060827e-10 -1.59246144e-09 -2.67616013e-28] [ 5.56060827e-10 1.59246144e-09 2.67616013e-28] [-5.56060827e-10 -1.59246144e-09 -2.67616013e-28] [-5.56060827e-10 1.59246144e-09 2.67616013e-28] [ 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] [ 2.41620827e-09 -2.57394999e-32 3.21743749e-32] [-2.41620827e-09 -2.57394999e-32 1.28697499e-32] [-2.57394999e-32 2.41620827e-09 4.06054586e-28] [ 2.57394999e-32 -2.41620827e-09 -4.06086760e-28] [-3.86092498e-32 4.06035281e-28 2.41620827e-09] [-2.57394999e-32 -4.06035281e-28 -2.41620827e-09] [-1.92020635e-09 -1.92020635e-09 -1.92020635e-09] [ 1.92020635e-09 1.92020635e-09 -1.92020635e-09] [ 1.92020635e-09 -1.92020635e-09 1.92020635e-09] [-1.92020635e-09 1.92020635e-09 1.92020635e-09] [-1.92020635e-09 -1.92020635e-09 1.92020635e-09] [ 1.92020635e-09 1.92020635e-09 1.92020635e-09] [-1.92020635e-09 1.92020635e-09 -1.92020635e-09] [ 1.92020635e-09 -1.92020635e-09 -1.92020635e-09] [-4.75690404e-11 -4.75690404e-11 2.94713672e-09] [ 4.75690404e-11 4.75690404e-11 2.94713672e-09] [ 4.75690404e-11 -4.75690404e-11 -2.94713672e-09] [-4.75690404e-11 4.75690404e-11 -2.94713672e-09] [ 2.94713672e-09 -4.75690404e-11 -4.75690404e-11] [ 2.94713672e-09 4.75690404e-11 4.75690404e-11] [-2.94713672e-09 4.75690404e-11 -4.75690404e-11] [-2.94713672e-09 -4.75690404e-11 4.75690404e-11] [-4.75690404e-11 2.94713672e-09 -4.75690404e-11] [ 4.75690404e-11 2.94713672e-09 4.75690404e-11] [-4.75690404e-11 -2.94713672e-09 4.75690404e-11] [ 4.75690404e-11 -2.94713672e-09 -4.75690404e-11] [-4.75690404e-11 -4.75690404e-11 -2.94713672e-09] [ 4.75690404e-11 4.75690404e-11 -2.94713672e-09] [-4.75690404e-11 4.75690404e-11 2.94713672e-09] [ 4.75690404e-11 -4.75690404e-11 2.94713672e-09] [-4.75690404e-11 2.94713672e-09 4.75690404e-11] [ 4.75690404e-11 2.94713672e-09 -4.75690404e-11] [ 4.75690404e-11 -2.94713672e-09 4.75690404e-11] [-4.75690404e-11 -2.94713672e-09 -4.75690404e-11] [ 2.94713672e-09 -4.75690404e-11 4.75690404e-11] [ 2.94713672e-09 4.75690404e-11 -4.75690404e-11] [-2.94713672e-09 -4.75690404e-11 -4.75690404e-11] [-2.94713672e-09 4.75690404e-11 4.75690404e-11]] stress = [ 1.89149948e-11 1.89149948e-11 1.89149948e-11 -1.00020550e-27 5.23440606e-35 -1.55835600e-51] energy per atom = -2.642856290903932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0