element(s): ['Al', 'Cu', 'Fe'] AFLOW prototype label: A7B2C_tP40_128_egi_h_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3157', '2.3350064', '0.13460442', '0.29959726', '0.1649972', '0.27156883', '0.085586491', '0.20627523', '0.41594935', '0.1005673'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Fe'] representative atom coordinates = [[0. 0. 0.13460442] [0.1649972 0.6649972 0.25 ] [0.20627523 0.41594935 0.1005673 ] [0.27156883 0.08558649 0. ] [0. 0. 0.29959726]] spacegroup = 128 cell = [[6.3157, 0, 0], [0, 6.3157, 0], [0, 0, 14.7472]] ========================================= Step Time Energy fmax BFGS: 0 16:53:59 -136.761123 1.114638 BFGS: 1 16:53:59 -136.947928 1.109797 BFGS: 2 16:53:59 -137.387700 1.096233 BFGS: 3 16:54:00 -137.679220 1.083915 BFGS: 4 16:54:00 -137.871818 1.070800 BFGS: 5 16:54:00 -138.002077 1.055576 BFGS: 6 16:54:01 -138.095734 1.037881 BFGS: 7 16:54:01 -138.169363 1.017659 BFGS: 8 16:54:02 -138.232395 0.994941 BFGS: 9 16:54:02 -138.289843 0.969975 BFGS: 10 16:54:03 -138.344263 0.943145 BFGS: 11 16:54:03 -138.396855 0.914907 BFGS: 12 16:54:04 -138.448055 0.885725 BFGS: 13 16:54:04 -138.497879 0.856037 BFGS: 14 16:54:05 -138.546141 0.826228 BFGS: 15 16:54:05 -138.592603 0.796613 BFGS: 16 16:54:06 -138.637069 0.767426 BFGS: 17 16:54:06 -138.679443 0.738815 BFGS: 18 16:54:07 -138.719726 0.710856 BFGS: 19 16:54:07 -138.758005 0.683566 BFGS: 20 16:54:07 -138.794413 0.656929 BFGS: 21 16:54:08 -138.829107 0.630915 BFGS: 22 16:54:08 -138.862228 0.605485 BFGS: 23 16:54:09 -138.893907 0.580549 BFGS: 24 16:54:10 -138.924246 0.556025 BFGS: 25 16:54:10 -138.953314 0.531868 BFGS: 26 16:54:11 -138.981153 0.508053 BFGS: 27 16:54:12 -139.007784 0.484574 BFGS: 28 16:54:13 -139.033217 0.461433 BFGS: 29 16:54:13 -139.057452 0.438643 BFGS: 30 16:54:14 -139.080488 0.416223 BFGS: 31 16:54:15 -139.102326 0.394197 BFGS: 32 16:54:15 -139.122973 0.372595 BFGS: 33 16:54:16 -139.142446 0.351453 BFGS: 34 16:54:16 -139.160773 0.330808 BFGS: 35 16:54:16 -139.178000 0.310703 BFGS: 36 16:54:17 -139.194188 0.291181 BFGS: 37 16:54:17 -139.209423 0.272285 BFGS: 38 16:54:18 -139.223811 0.254048 BFGS: 39 16:54:18 -139.237479 0.236493 BFGS: 40 16:54:18 -139.250565 0.219616 BFGS: 41 16:54:19 -139.263205 0.212149 BFGS: 42 16:54:19 -139.275515 0.222289 BFGS: 43 16:54:20 -139.287574 0.231634 BFGS: 44 16:54:21 -139.299423 0.240037 BFGS: 45 16:54:21 -139.311100 0.247350 BFGS: 46 16:54:22 -139.322738 0.253451 BFGS: 47 16:54:23 -139.334667 0.258158 BFGS: 48 16:54:24 -139.347354 0.261089 BFGS: 49 16:54:24 -139.361398 0.261643 BFGS: 50 16:54:25 -139.377578 0.258790 BFGS: 51 16:54:25 -139.397022 0.250374 BFGS: 52 16:54:25 -139.418429 0.234487 BFGS: 53 16:54:26 -139.439518 0.214856 BFGS: 54 16:54:27 -139.460257 0.196002 BFGS: 55 16:54:27 -139.477239 0.186737 BFGS: 56 16:54:28 -139.495245 0.201290 BFGS: 57 16:54:28 -139.505624 0.207062 BFGS: 58 16:54:29 -139.514700 0.206751 BFGS: 59 16:54:29 -139.523312 0.204108 BFGS: 60 16:54:29 -139.531733 0.200074 BFGS: 61 16:54:30 -139.540092 0.195940 BFGS: 62 16:54:30 -139.548463 0.196663 BFGS: 63 16:54:31 -139.556894 0.196878 BFGS: 64 16:54:31 -139.565417 0.196575 BFGS: 65 16:54:32 -139.574051 0.195748 BFGS: 66 16:54:33 -139.582810 0.194392 BFGS: 67 16:54:34 -139.591701 0.192502 BFGS: 68 16:54:34 -139.600724 0.190072 BFGS: 69 16:54:35 -139.609878 0.187096 BFGS: 70 16:54:35 -139.619155 0.183568 BFGS: 71 16:54:36 -139.628544 0.179478 BFGS: 72 16:54:36 -139.638032 0.174814 BFGS: 73 16:54:37 -139.647601 0.169565 BFGS: 74 16:54:37 -139.657229 0.163714 BFGS: 75 16:54:38 -139.666892 0.157242 BFGS: 76 16:54:38 -139.676561 0.150123 BFGS: 77 16:54:39 -139.686204 0.142331 BFGS: 78 16:54:39 -139.695783 0.133831 BFGS: 79 16:54:39 -139.705257 0.124581 BFGS: 80 16:54:40 -139.714580 0.114533 BFGS: 81 16:54:40 -139.723701 0.103631 BFGS: 82 16:54:40 -139.732564 0.091809 BFGS: 83 16:54:41 -139.741110 0.084463 BFGS: 84 16:54:41 -139.749283 0.085882 BFGS: 85 16:54:42 -139.756713 0.086353 BFGS: 86 16:54:42 -139.763442 0.103142 BFGS: 87 16:54:42 -139.769687 0.121510 BFGS: 88 16:54:43 -139.775743 0.142317 BFGS: 89 16:54:43 -139.781925 0.166686 BFGS: 90 16:54:44 -139.788412 0.193542 BFGS: 91 16:54:44 -139.795069 0.217341 BFGS: 92 16:54:44 -139.801665 0.227533 BFGS: 93 16:54:45 -139.807996 0.207245 BFGS: 94 16:54:45 -139.814920 0.115955 BFGS: 95 16:54:46 -139.824588 0.105470 BFGS: 96 16:54:46 -139.831714 0.100646 BFGS: 97 16:54:46 -139.838078 0.091657 BFGS: 98 16:54:47 -139.843554 0.083148 BFGS: 99 16:54:47 -139.848457 0.071026 BFGS: 100 16:54:47 -139.852753 0.062612 BFGS: 101 16:54:48 -139.855069 0.052477 BFGS: 102 16:54:48 -139.858483 0.038713 BFGS: 103 16:54:49 -139.860071 0.028219 BFGS: 104 16:54:49 -139.861053 0.018306 BFGS: 105 16:54:50 -139.861887 0.033341 BFGS: 106 16:54:50 -139.863127 0.059001 BFGS: 107 16:54:50 -139.875182 0.129625 BFGS: 108 16:54:51 -139.898411 0.107658 BFGS: 109 16:54:51 -139.894287 0.139755 BFGS: 110 16:54:52 -139.902350 0.078536 BFGS: 111 16:54:52 -139.904714 0.052406 BFGS: 112 16:54:52 -139.905748 0.039607 BFGS: 113 16:54:53 -139.907206 0.019935 BFGS: 114 16:54:53 -139.907502 0.018522 BFGS: 115 16:54:53 -139.907757 0.012996 BFGS: 116 16:54:54 -139.907925 0.011754 BFGS: 117 16:54:54 -139.908031 0.008760 BFGS: 118 16:54:55 -139.908077 0.007631 BFGS: 119 16:54:55 -139.908099 0.005244 BFGS: 120 16:54:56 -139.908110 0.002029 BFGS: 121 16:54:56 -139.908114 0.000813 BFGS: 122 16:54:56 -139.908116 0.000749 BFGS: 123 16:54:57 -139.908116 0.000494 BFGS: 124 16:54:57 -139.908116 0.000298 BFGS: 125 16:54:58 -139.908116 0.000262 BFGS: 126 16:54:58 -139.908116 0.000144 BFGS: 127 16:54:59 -139.908116 0.000045 BFGS: 128 16:54:59 -139.908116 0.000026 BFGS: 129 16:54:59 -139.908116 0.000017 BFGS: 130 16:55:00 -139.908116 0.000009 BFGS: 131 16:55:00 -139.908116 0.000004 BFGS: 132 16:55:00 -139.908116 0.000003 BFGS: 133 16:55:01 -139.908116 0.000001 BFGS: 134 16:55:01 -139.908116 0.000000 BFGS: 135 16:55:01 -139.908116 0.000000 BFGS: 136 16:55:02 -139.908116 0.000000 Minimization converged after 136 steps. Maximum force component: 4.31859510685987e-09 eV/Angstrom Maximum stress component: 5.273842495035619e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 4.97518334e-33 1.34321646e-01] [5.00000000e-01 5.00000000e-01 3.65678354e-01] [1.21459330e-33 0.00000000e+00 8.65678354e-01] [5.00000000e-01 5.00000000e-01 6.34321646e-01] [1.62250812e-01 6.62250812e-01 2.50000000e-01] [8.37749188e-01 3.37749188e-01 2.50000000e-01] [3.37749188e-01 1.62250812e-01 2.50000000e-01] [6.62250812e-01 8.37749188e-01 2.50000000e-01] [8.37749188e-01 3.37749188e-01 7.50000000e-01] [1.62250812e-01 6.62250812e-01 7.50000000e-01] [6.62250812e-01 8.37749188e-01 7.50000000e-01] [3.37749188e-01 1.62250812e-01 7.50000000e-01] [1.91458847e-01 3.92331319e-01 1.11373411e-01] [8.08541153e-01 6.07668681e-01 1.11373411e-01] [6.07668681e-01 1.91458847e-01 1.11373411e-01] [3.92331319e-01 8.08541153e-01 1.11373411e-01] [3.08541153e-01 8.92331319e-01 3.88626589e-01] [6.91458847e-01 1.07668681e-01 3.88626589e-01] [8.92331319e-01 6.91458847e-01 3.88626589e-01] [1.07668681e-01 3.08541153e-01 3.88626589e-01] [8.08541153e-01 6.07668681e-01 8.88626589e-01] [1.91458847e-01 3.92331319e-01 8.88626589e-01] [3.92331319e-01 8.08541153e-01 8.88626589e-01] [6.07668681e-01 1.91458847e-01 8.88626589e-01] [6.91458847e-01 1.07668681e-01 6.11373411e-01] [3.08541153e-01 8.92331319e-01 6.11373411e-01] [1.07668681e-01 3.08541153e-01 6.11373411e-01] [8.92331319e-01 6.91458847e-01 6.11373411e-01] [2.85940249e-01 1.02199872e-01 0.00000000e+00] [7.14059751e-01 8.97800128e-01 1.50661365e-33] [8.97800128e-01 2.85940249e-01 3.48404405e-33] [1.02199872e-01 7.14059751e-01 0.00000000e+00] [2.14059751e-01 6.02199872e-01 5.00000000e-01] [7.85940249e-01 3.97800128e-01 5.00000000e-01] [6.02199872e-01 7.85940249e-01 5.00000000e-01] [3.97800128e-01 2.14059751e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 2.98582295e-01] [5.00000000e-01 5.00000000e-01 2.01417705e-01] [1.61812771e-33 0.00000000e+00 7.01417705e-01] [5.00000000e-01 5.00000000e-01 7.98582295e-01]] cellpar = Cell([[6.193717298497442, 5.9918918918854794e-36, 4.3256750628556285e-31], [1.6159891654721786e-36, 6.193717298497444, 3.910619316377166e-17], [6.792363252093245e-32, 9.295915835699252e-17, 16.362458530260838]]) forces = [[ 1.03161913e-41 1.41185685e-26 2.48511815e-09] [-1.03161913e-41 -1.41186449e-26 -2.48511815e-09] [-1.03161913e-41 -1.41185685e-26 -2.48511815e-09] [ 1.03161913e-41 1.41186449e-26 2.48511815e-09] [-1.02143302e-09 -1.02143302e-09 -6.44998014e-27] [ 1.02143302e-09 1.02143302e-09 6.44594649e-27] [ 1.02143302e-09 -1.02143302e-09 -6.44594649e-27] [-1.02143302e-09 1.02143302e-09 6.44998014e-27] [ 1.02143302e-09 1.02143302e-09 6.44977846e-27] [-1.02143302e-09 -1.02143302e-09 -6.44947594e-27] [-1.02143302e-09 1.02143302e-09 6.44544228e-27] [ 1.02143302e-09 -1.02143302e-09 -6.44685406e-27] [-9.19751319e-10 9.33705808e-10 7.19362769e-10] [ 9.19751319e-10 -9.33705808e-10 7.19362769e-10] [-9.33705808e-10 -9.19751319e-10 7.19362769e-10] [ 9.33705808e-10 9.19751319e-10 7.19362769e-10] [ 9.19751319e-10 9.33705808e-10 -7.19362769e-10] [-9.19751319e-10 -9.33705808e-10 -7.19362769e-10] [ 9.33705808e-10 -9.19751319e-10 -7.19362769e-10] [-9.33705808e-10 9.19751319e-10 -7.19362769e-10] [ 9.19751319e-10 -9.33705808e-10 -7.19362769e-10] [-9.19751319e-10 9.33705808e-10 -7.19362769e-10] [ 9.33705808e-10 9.19751319e-10 -7.19362769e-10] [-9.33705808e-10 -9.19751319e-10 -7.19362769e-10] [-9.19751319e-10 -9.33705808e-10 7.19362769e-10] [ 9.19751319e-10 9.33705808e-10 7.19362769e-10] [-9.33705808e-10 9.19751319e-10 7.19362769e-10] [ 9.33705808e-10 -9.19751319e-10 7.19362769e-10] [ 4.31859511e-09 1.06771196e-09 6.74137166e-27] [-4.31859511e-09 -1.06771196e-09 -6.74137166e-27] [-1.06771196e-09 4.31859511e-09 2.72670060e-26] [ 1.06771196e-09 -4.31859511e-09 -2.72669556e-26] [-4.31859511e-09 1.06771196e-09 6.74137166e-27] [ 4.31859511e-09 -1.06771196e-09 -6.74137166e-27] [ 1.06771196e-09 4.31859511e-09 2.72669556e-26] [-1.06771196e-09 -4.31859511e-09 -2.72669556e-26] [ 1.49294006e-41 2.04318250e-26 3.59641687e-09] [-1.49294006e-41 -2.04318918e-26 -3.59641687e-09] [-1.49294006e-41 -2.04318250e-26 -3.59641687e-09] [ 1.49294006e-41 2.04319013e-26 3.59641687e-09]] stress = [5.27384250e-11 5.27384250e-11 1.73227943e-11 1.54498144e-26 2.43248694e-34 2.68044293e-49] energy per atom = -3.497702894160276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0