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 15:31:19 -284.896629 0.2222 BFGS: 1 15:31:20 -284.918565 0.2224 BFGS: 2 15:31:21 -285.020030 0.2203 BFGS: 3 15:31:22 -285.025405 0.2194 BFGS: 4 15:31:24 -285.082086 0.2065 BFGS: 5 15:31:25 -285.116367 0.1928 BFGS: 6 15:31:26 -285.133451 0.1783 BFGS: 7 15:31:27 -285.140563 0.1693 BFGS: 8 15:31:28 -285.153116 0.1566 BFGS: 9 15:31:30 -285.170678 0.1434 BFGS: 10 15:31:31 -285.191314 0.1310 BFGS: 11 15:31:32 -285.212455 0.1195 BFGS: 12 15:31:33 -285.229749 0.1091 BFGS: 13 15:31:34 -285.237951 0.1104 BFGS: 14 15:31:35 -285.244797 0.1291 BFGS: 15 15:31:36 -285.263170 0.1521 BFGS: 16 15:31:37 -285.283834 0.1493 BFGS: 17 15:31:39 -285.302317 0.1332 BFGS: 18 15:31:40 -285.319162 0.1124 BFGS: 19 15:31:41 -285.334460 0.0903 BFGS: 20 15:31:42 -285.348267 0.0812 BFGS: 21 15:31:44 -285.360658 0.0976 BFGS: 22 15:31:45 -285.371741 0.1102 BFGS: 23 15:31:46 -285.381651 0.1178 BFGS: 24 15:31:47 -285.390532 0.1202 BFGS: 25 15:31:48 -285.398523 0.1167 BFGS: 26 15:31:50 -285.405751 0.1064 BFGS: 27 15:31:51 -285.412311 0.0868 BFGS: 28 15:31:52 -285.418230 0.0604 BFGS: 29 15:31:53 -285.421951 0.0518 BFGS: 30 15:31:55 -285.424293 0.0331 BFGS: 31 15:31:56 -285.425520 0.0297 BFGS: 32 15:31:57 -285.425923 0.0269 BFGS: 33 15:31:58 -285.426387 0.0202 BFGS: 34 15:31:59 -285.427042 0.0161 BFGS: 35 15:32:00 -285.427636 0.0105 BFGS: 36 15:32:01 -285.427920 0.0104 BFGS: 37 15:32:03 -285.428032 0.0086 BFGS: 38 15:32:04 -285.428135 0.0083 BFGS: 39 15:32:05 -285.428280 0.0066 BFGS: 40 15:32:06 -285.428395 0.0041 BFGS: 41 15:32:08 -285.428440 0.0028 BFGS: 42 15:32:09 -285.428452 0.0027 BFGS: 43 15:32:10 -285.428460 0.0025 BFGS: 44 15:32:11 -285.428471 0.0019 BFGS: 45 15:32:12 -285.428477 0.0010 BFGS: 46 15:32:13 -285.428479 0.0004 BFGS: 47 15:32:14 -285.428479 0.0004 BFGS: 48 15:32:15 -285.428479 0.0003 BFGS: 49 15:32:16 -285.428479 0.0002 BFGS: 50 15:32:17 -285.428479 0.0001 BFGS: 51 15:32:18 -285.428479 0.0001 BFGS: 52 15:32:20 -285.428479 0.0000 BFGS: 53 15:32:21 -285.428479 0.0000 BFGS: 54 15:32:22 -285.428479 0.0000 BFGS: 55 15:32:23 -285.428479 0.0000 BFGS: 56 15:32:24 -285.428479 0.0000 BFGS: 57 15:32:25 -285.428479 0.0000 BFGS: 58 15:32:26 -285.428479 0.0000 BFGS: 59 15:32:28 -285.428479 0.0000 BFGS: 60 15:32:29 -285.428479 0.0000 BFGS: 61 15:32:30 -285.428479 0.0000 BFGS: 62 15:32:30 -285.428479 0.0000 BFGS: 63 15:32:32 -285.428479 0.0000 BFGS: 64 15:32:33 -285.428479 0.0000 BFGS: 65 15:32:34 -285.428479 0.0000 BFGS: 66 15:32:35 -285.428479 0.0000 Minimization converged after 66 steps. Maximum force component: 2.9471352915416754e-09 eV/Angstrom Maximum stress component: 1.891457133283177e-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 0.00000000e+00 0.00000000e+00] [3.32202258e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 6.67797742e-01 0.00000000e+00] [0.00000000e+00 3.32202258e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 6.67797742e-01] [0.00000000e+00 0.00000000e+00 3.32202258e-01] [1.64825441e-01 5.00000000e-01 0.00000000e+00] [8.35174559e-01 5.00000000e-01 3.84281608e-36] [0.00000000e+00 1.64825441e-01 5.00000000e-01] [0.00000000e+00 8.35174559e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.64825441e-01] [5.00000000e-01 7.68563216e-36 8.35174559e-01] [5.00000000e-01 1.64825441e-01 0.00000000e+00] [5.00000000e-01 8.35174559e-01 0.00000000e+00] [1.64825441e-01 1.53712643e-35 5.00000000e-01] [8.35174559e-01 1.53712643e-35 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.35174559e-01] [1.29578288e-36 5.00000000e-01 1.64825441e-01] [0.00000000e+00 6.65925930e-01 6.65925930e-01] [5.48813472e-37 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 2.30568965e-35 6.65925930e-01] [6.65925930e-01 0.00000000e+00 3.34074070e-01] [3.34074070e-01 0.00000000e+00 6.65925930e-01] [3.34074070e-01 3.84281608e-36 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 3.84281608e-36] [3.34074070e-01 3.34074070e-01 0.00000000e+00] [4.27567207e-37 8.41247654e-01 8.41247654e-01] [0.00000000e+00 1.58752346e-01 8.41247654e-01] [1.36651422e-36 8.41247654e-01 1.58752346e-01] [0.00000000e+00 1.58752346e-01 1.58752346e-01] [8.41247654e-01 7.68563216e-36 8.41247654e-01] [8.41247654e-01 5.76422412e-36 1.58752346e-01] [1.58752346e-01 7.68563216e-36 8.41247654e-01] [1.58752346e-01 0.00000000e+00 1.58752346e-01] [8.41247654e-01 8.41247654e-01 0.00000000e+00] [1.58752346e-01 8.41247654e-01 0.00000000e+00] [8.41247654e-01 1.58752346e-01 2.88211206e-36] [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] [1.31063282e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.92140804e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[12.529417915121293, -1.972950993115236e-32, -4.600894818678951e-33], [-2.9267659612937023e-32, 12.529417915121293, 6.523049910650091e-19], [4.06345577098417e-33, 6.523049910650194e-19, 12.529417915121293]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.77131973e-10 2.78921738e-43 6.50441691e-44] [ 1.77131973e-10 -2.78921738e-43 -6.50441691e-44] [ 4.13765295e-43 -1.77131973e-10 -9.22182267e-30] [-4.13765295e-43 1.77131973e-10 9.22182267e-30] [-5.74462392e-44 -9.22182267e-30 -1.77131973e-10] [ 5.74462392e-44 9.22182267e-30 1.77131973e-10] [-2.14317804e-10 3.37476590e-43 7.86990807e-44] [ 2.14317804e-10 -3.37476590e-43 -7.86990807e-44] [ 5.00628247e-43 -2.14317804e-10 -1.11577867e-29] [-5.00628247e-43 2.14317804e-10 1.11577867e-29] [-6.95060953e-44 -1.11577867e-29 -2.14317804e-10] [ 6.95060953e-44 1.11577867e-29 2.14317804e-10] [ 5.00628247e-43 -2.14317804e-10 -1.11577867e-29] [-5.00628247e-43 2.14317804e-10 1.11577867e-29] [-2.14317804e-10 3.37476590e-43 7.86990807e-44] [ 2.14317804e-10 -3.37476590e-43 -7.86990807e-44] [ 6.95060953e-44 1.11577867e-29 2.14317804e-10] [-6.95060953e-44 -1.11577867e-29 -2.14317804e-10] [ 3.21743748e-33 1.75586951e-09 1.75586951e-09] [-9.65231245e-33 -1.75586951e-09 1.75586951e-09] [-4.67101423e-42 1.75586951e-09 -1.75586951e-09] [-4.02179685e-33 -1.75586951e-09 -1.75586951e-09] [ 1.75586951e-09 9.14138594e-29 1.75586951e-09] [ 1.75586951e-09 -9.14202942e-29 -1.75586951e-09] [-1.75586951e-09 9.14138594e-29 1.75586951e-09] [-1.75586951e-09 -9.14138594e-29 -1.75586951e-09] [ 1.75586951e-09 1.75586951e-09 9.14154681e-29] [-1.75586951e-09 1.75586951e-09 9.14042071e-29] [ 1.75586951e-09 -1.75586951e-09 -9.14170768e-29] [-1.75586951e-09 -1.75586951e-09 -9.14154681e-29] [ 6.43487498e-33 -1.88411171e-09 -1.88411171e-09] [-2.65438593e-32 1.88411171e-09 -1.88411171e-09] [ 2.57394999e-32 -1.88411171e-09 1.88411171e-09] [ 6.43487497e-33 1.88411171e-09 1.88411171e-09] [-1.88411171e-09 -9.80807361e-29 -1.88411171e-09] [-1.88411171e-09 9.80622358e-29 1.88411171e-09] [ 1.88411171e-09 -9.80710838e-29 -1.88411171e-09] [ 1.88411171e-09 9.80968233e-29 1.88411171e-09] [-1.88411171e-09 -1.88411171e-09 -9.81096930e-29] [ 1.88411171e-09 -1.88411171e-09 -9.81014484e-29] [-1.88411171e-09 1.88411171e-09 9.81161279e-29] [ 1.88411171e-09 1.88411171e-09 9.80968233e-29] [-6.43487497e-32 -1.59246691e-09 5.56059335e-10] [-7.72184997e-32 1.59246691e-09 5.56059335e-10] [ 1.28697499e-32 -1.59246691e-09 -5.56059335e-10] [-1.28697499e-32 1.59246691e-09 -5.56059335e-10] [ 5.56059335e-10 -8.29582923e-29 -1.59246691e-09] [ 5.56059335e-10 8.28553343e-29 1.59246691e-09] [-5.56059335e-10 -8.29068133e-29 -1.59246691e-09] [-5.56059335e-10 8.29068133e-29 1.59246691e-09] [-1.59246691e-09 5.56059335e-10 2.89237522e-29] [ 1.59246691e-09 5.56059335e-10 2.88980127e-29] [-1.59246691e-09 -5.56059335e-10 -2.89752312e-29] [ 1.59246691e-09 -5.56059335e-10 -2.89237522e-29] [-1.59246691e-09 -2.90267102e-29 -5.56059335e-10] [ 1.59246691e-09 -2.89237522e-29 -5.56059335e-10] [-1.59246691e-09 2.90009707e-29 5.56059335e-10] [ 1.59246691e-09 2.88980127e-29 5.56059335e-10] [-9.00882496e-32 5.56059335e-10 1.59246691e-09] [ 3.86092498e-32 5.56059335e-10 -1.59246691e-09] [ 7.72184997e-32 -5.56059335e-10 1.59246691e-09] [-1.15827750e-31 -5.56059335e-10 -1.59246691e-09] [ 5.56059335e-10 -1.59246691e-09 -8.28553343e-29] [ 5.56059335e-10 1.59246691e-09 8.28810738e-29] [-5.56059335e-10 -1.59246691e-09 -8.30097713e-29] [-5.56059335e-10 1.59246691e-09 8.29840318e-29] [ 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] [ 2.41620130e-09 -3.80468334e-42 -8.87246968e-43] [-2.41620130e-09 3.80468334e-42 8.87246968e-43] [-5.64404171e-42 2.41620130e-09 1.25791970e-28] [ 5.64404171e-42 -2.41620130e-09 -1.25791970e-28] [ 7.83606005e-43 1.25791970e-28 2.41620130e-09] [-7.83606005e-43 -1.25791970e-28 -2.41620130e-09] [-1.92020429e-09 -1.92020429e-09 -1.92020429e-09] [ 1.92020429e-09 1.92020429e-09 -1.92020429e-09] [ 1.92020429e-09 -1.92020429e-09 1.92020429e-09] [-1.92020429e-09 1.92020429e-09 1.92020429e-09] [-1.92020429e-09 -1.92020429e-09 1.92020429e-09] [ 1.92020429e-09 1.92020429e-09 1.92020429e-09] [-1.92020429e-09 1.92020429e-09 -1.92020429e-09] [ 1.92020429e-09 -1.92020429e-09 -1.92020429e-09] [-4.75750025e-11 -4.75750025e-11 2.94713529e-09] [ 4.75750025e-11 4.75750025e-11 2.94713529e-09] [ 4.75750025e-11 -4.75750025e-11 -2.94713529e-09] [-4.75750025e-11 4.75750025e-11 -2.94713529e-09] [ 2.94713529e-09 -4.75750025e-11 -4.75750025e-11] [ 2.94713529e-09 4.75750025e-11 4.75750025e-11] [-2.94713529e-09 4.75750025e-11 -4.75750025e-11] [-2.94713529e-09 -4.75750025e-11 4.75750025e-11] [-4.75750025e-11 2.94713529e-09 -4.75750025e-11] [ 4.75750025e-11 2.94713529e-09 4.75750025e-11] [-4.75750025e-11 -2.94713529e-09 4.75750025e-11] [ 4.75750025e-11 -2.94713529e-09 -4.75750025e-11] [-4.75750025e-11 -4.75750025e-11 -2.94713529e-09] [ 4.75750025e-11 4.75750025e-11 -2.94713529e-09] [-4.75750025e-11 4.75750025e-11 2.94713529e-09] [ 4.75750025e-11 -4.75750025e-11 2.94713529e-09] [-4.75750025e-11 2.94713529e-09 4.75750025e-11] [ 4.75750025e-11 2.94713529e-09 -4.75750025e-11] [ 4.75750025e-11 -2.94713529e-09 4.75750025e-11] [-4.75750025e-11 -2.94713529e-09 -4.75750025e-11] [ 2.94713529e-09 -4.75750025e-11 4.75750025e-11] [ 2.94713529e-09 4.75750025e-11 -4.75750025e-11] [-2.94713529e-09 -4.75750025e-11 -4.75750025e-11] [-2.94713529e-09 4.75750025e-11 4.75750025e-11]] stress = [ 1.89145713e-11 1.89145713e-11 1.89145713e-11 -5.84403248e-30 -1.04688121e-34 -2.07446920e-53] energy per atom = -2.642856290903929 ===============================================