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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 14:04:56 -136.761123 1.1146 BFGS: 1 14:04:56 -136.947928 1.1098 BFGS: 2 14:04:56 -137.387700 1.0962 BFGS: 3 14:04:56 -137.679220 1.0839 BFGS: 4 14:04:56 -137.871818 1.0708 BFGS: 5 14:04:56 -138.002077 1.0556 BFGS: 6 14:04:56 -138.095734 1.0379 BFGS: 7 14:04:57 -138.169363 1.0177 BFGS: 8 14:04:57 -138.232395 0.9949 BFGS: 9 14:04:57 -138.289843 0.9700 BFGS: 10 14:04:57 -138.344263 0.9431 BFGS: 11 14:04:57 -138.396855 0.9149 BFGS: 12 14:04:57 -138.448055 0.8857 BFGS: 13 14:04:57 -138.497879 0.8560 BFGS: 14 14:04:57 -138.546141 0.8262 BFGS: 15 14:04:57 -138.592603 0.7966 BFGS: 16 14:04:57 -138.637069 0.7674 BFGS: 17 14:04:58 -138.679443 0.7388 BFGS: 18 14:04:58 -138.719726 0.7109 BFGS: 19 14:04:58 -138.758005 0.6836 BFGS: 20 14:04:58 -138.794413 0.6569 BFGS: 21 14:04:58 -138.829107 0.6309 BFGS: 22 14:04:58 -138.862228 0.6055 BFGS: 23 14:04:58 -138.893907 0.5805 BFGS: 24 14:04:58 -138.924246 0.5560 BFGS: 25 14:04:58 -138.953314 0.5319 BFGS: 26 14:04:58 -138.981153 0.5081 BFGS: 27 14:04:58 -139.007784 0.4846 BFGS: 28 14:04:58 -139.033217 0.4614 BFGS: 29 14:04:58 -139.057452 0.4386 BFGS: 30 14:04:58 -139.080488 0.4162 BFGS: 31 14:04:58 -139.102326 0.3942 BFGS: 32 14:04:58 -139.122973 0.3726 BFGS: 33 14:04:58 -139.142446 0.3515 BFGS: 34 14:04:58 -139.160773 0.3308 BFGS: 35 14:04:59 -139.178000 0.3107 BFGS: 36 14:04:59 -139.194188 0.2912 BFGS: 37 14:04:59 -139.209423 0.2723 BFGS: 38 14:04:59 -139.223811 0.2540 BFGS: 39 14:04:59 -139.237479 0.2365 BFGS: 40 14:04:59 -139.250565 0.2196 BFGS: 41 14:05:00 -139.263205 0.2121 BFGS: 42 14:05:00 -139.275515 0.2223 BFGS: 43 14:05:00 -139.287574 0.2316 BFGS: 44 14:05:01 -139.299423 0.2400 BFGS: 45 14:05:01 -139.311100 0.2473 BFGS: 46 14:05:01 -139.322738 0.2535 BFGS: 47 14:05:02 -139.334667 0.2582 BFGS: 48 14:05:02 -139.347354 0.2611 BFGS: 49 14:05:02 -139.361398 0.2616 BFGS: 50 14:05:03 -139.377578 0.2588 BFGS: 51 14:05:03 -139.397022 0.2504 BFGS: 52 14:05:03 -139.418429 0.2345 BFGS: 53 14:05:03 -139.439518 0.2149 BFGS: 54 14:05:03 -139.460257 0.1960 BFGS: 55 14:05:03 -139.477239 0.1867 BFGS: 56 14:05:04 -139.495245 0.2013 BFGS: 57 14:05:04 -139.505624 0.2071 BFGS: 58 14:05:04 -139.514700 0.2068 BFGS: 59 14:05:04 -139.523312 0.2041 BFGS: 60 14:05:04 -139.531733 0.2001 BFGS: 61 14:05:04 -139.540091 0.1959 BFGS: 62 14:05:04 -139.548463 0.1967 BFGS: 63 14:05:04 -139.556894 0.1969 BFGS: 64 14:05:04 -139.565416 0.1966 BFGS: 65 14:05:05 -139.574051 0.1957 BFGS: 66 14:05:05 -139.582810 0.1944 BFGS: 67 14:05:05 -139.591701 0.1925 BFGS: 68 14:05:06 -139.600724 0.1901 BFGS: 69 14:05:06 -139.609878 0.1871 BFGS: 70 14:05:06 -139.619155 0.1836 BFGS: 71 14:05:07 -139.628544 0.1795 BFGS: 72 14:05:07 -139.638032 0.1748 BFGS: 73 14:05:07 -139.647601 0.1696 BFGS: 74 14:05:08 -139.657229 0.1637 BFGS: 75 14:05:08 -139.666892 0.1572 BFGS: 76 14:05:08 -139.676561 0.1501 BFGS: 77 14:05:09 -139.686204 0.1423 BFGS: 78 14:05:09 -139.695783 0.1338 BFGS: 79 14:05:09 -139.705257 0.1246 BFGS: 80 14:05:10 -139.714580 0.1145 BFGS: 81 14:05:10 -139.723701 0.1036 BFGS: 82 14:05:10 -139.732564 0.0918 BFGS: 83 14:05:11 -139.741110 0.0845 BFGS: 84 14:05:11 -139.749283 0.0859 BFGS: 85 14:05:11 -139.756713 0.0864 BFGS: 86 14:05:12 -139.763442 0.1031 BFGS: 87 14:05:12 -139.769687 0.1215 BFGS: 88 14:05:12 -139.775743 0.1423 BFGS: 89 14:05:13 -139.781925 0.1667 BFGS: 90 14:05:13 -139.788412 0.1935 BFGS: 91 14:05:13 -139.795069 0.2173 BFGS: 92 14:05:14 -139.801665 0.2275 BFGS: 93 14:05:14 -139.807996 0.2072 BFGS: 94 14:05:14 -139.814920 0.1160 BFGS: 95 14:05:14 -139.824588 0.1055 BFGS: 96 14:05:15 -139.831714 0.1006 BFGS: 97 14:05:15 -139.838078 0.0917 BFGS: 98 14:05:16 -139.843554 0.0831 BFGS: 99 14:05:16 -139.848457 0.0710 BFGS: 100 14:05:16 -139.852753 0.0626 BFGS: 101 14:05:17 -139.855069 0.0525 BFGS: 102 14:05:17 -139.858483 0.0387 BFGS: 103 14:05:17 -139.860071 0.0282 BFGS: 104 14:05:18 -139.861053 0.0183 BFGS: 105 14:05:18 -139.861887 0.0333 BFGS: 106 14:05:18 -139.863127 0.0590 BFGS: 107 14:05:19 -139.875182 0.1296 BFGS: 108 14:05:19 -139.898411 0.1077 BFGS: 109 14:05:20 -139.894288 0.1398 BFGS: 110 14:05:20 -139.902350 0.0785 BFGS: 111 14:05:20 -139.904714 0.0524 BFGS: 112 14:05:21 -139.905748 0.0396 BFGS: 113 14:05:21 -139.907206 0.0199 BFGS: 114 14:05:21 -139.907502 0.0185 BFGS: 115 14:05:21 -139.907757 0.0130 BFGS: 116 14:05:22 -139.907925 0.0118 BFGS: 117 14:05:22 -139.908031 0.0088 BFGS: 118 14:05:23 -139.908077 0.0076 BFGS: 119 14:05:23 -139.908099 0.0052 BFGS: 120 14:05:24 -139.908110 0.0020 BFGS: 121 14:05:24 -139.908114 0.0008 BFGS: 122 14:05:25 -139.908116 0.0007 BFGS: 123 14:05:25 -139.908116 0.0005 BFGS: 124 14:05:26 -139.908116 0.0003 BFGS: 125 14:05:26 -139.908116 0.0003 BFGS: 126 14:05:27 -139.908116 0.0001 BFGS: 127 14:05:27 -139.908116 0.0000 BFGS: 128 14:05:28 -139.908116 0.0000 BFGS: 129 14:05:28 -139.908116 0.0000 BFGS: 130 14:05:29 -139.908116 0.0000 BFGS: 131 14:05:29 -139.908116 0.0000 BFGS: 132 14:05:29 -139.908116 0.0000 BFGS: 133 14:05:30 -139.908116 0.0000 BFGS: 134 14:05:30 -139.908116 0.0000 BFGS: 135 14:05:31 -139.908116 0.0000 BFGS: 136 14:05:31 -139.908116 0.0000 Minimization converged after 136 steps. Maximum force component: 4.319271836238226e-09 eV/Angstrom Maximum stress component: 5.2744757784876796e-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 1.99007334e-33 1.34321646e-01] [5.00000000e-01 5.00000000e-01 3.65678354e-01] [8.11171028e-33 3.38312467e-32 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 1.03579688e-33] [7.14059751e-01 8.97800128e-01 0.00000000e+00] [8.97800128e-01 2.85940249e-01 3.76653411e-34] [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] [1.27849906e-33 5.97022001e-33 2.98582295e-01] [5.00000000e-01 5.00000000e-01 2.01417705e-01] [0.00000000e+00 1.59205867e-32 7.01417705e-01] [5.00000000e-01 5.00000000e-01 7.98582295e-01]] cellpar = Cell([[6.193717298497443, 6.259556152488467e-36, 2.685225785910038e-31], [2.3186853821995215e-36, 6.193717298497445, 4.4911381666695075e-17], [3.684550629220007e-31, 1.180962055046265e-16, 16.36245853026094]]) forces = [[ 5.59658326e-41 1.79381678e-26 2.48534681e-09] [-5.59658326e-41 -1.79381678e-26 -2.48534681e-09] [-5.59658326e-41 -1.79381678e-26 -2.48534681e-09] [ 5.59658326e-41 1.79381678e-26 2.48534681e-09] [-1.02142237e-09 -1.02142237e-09 -7.40806869e-27] [ 1.02142237e-09 1.02142237e-09 7.40645523e-27] [ 1.02142237e-09 -1.02142237e-09 -7.40685859e-27] [-1.02142237e-09 1.02142237e-09 7.40675775e-27] [ 1.02142237e-09 1.02142237e-09 7.40685859e-27] [-1.02142237e-09 -1.02142237e-09 -7.40726196e-27] [-1.02142237e-09 1.02142237e-09 7.40564850e-27] [ 1.02142237e-09 -1.02142237e-09 -7.40645523e-27] [-9.19638323e-10 9.33691832e-10 7.19493493e-10] [ 9.19638323e-10 -9.33691832e-10 7.19493493e-10] [-9.33691832e-10 -9.19638323e-10 7.19493493e-10] [ 9.33691832e-10 9.19638323e-10 7.19493493e-10] [ 9.19638323e-10 9.33691832e-10 -7.19493493e-10] [-9.19638323e-10 -9.33691832e-10 -7.19493493e-10] [ 9.33691832e-10 -9.19638323e-10 -7.19493493e-10] [-9.33691832e-10 9.19638323e-10 -7.19493493e-10] [ 9.19638323e-10 -9.33691832e-10 -7.19493493e-10] [-9.19638323e-10 9.33691832e-10 -7.19493493e-10] [ 9.33691832e-10 9.19638323e-10 -7.19493493e-10] [-9.33691832e-10 -9.19638323e-10 -7.19493493e-10] [-9.19638323e-10 -9.33691832e-10 7.19493493e-10] [ 9.19638323e-10 9.33691832e-10 7.19493493e-10] [-9.33691832e-10 9.19638323e-10 7.19493493e-10] [ 9.33691832e-10 -9.19638323e-10 7.19493493e-10] [ 4.31927184e-09 1.06766096e-09 7.74173675e-27] [-4.31927184e-09 -1.06766096e-09 -7.74173675e-27] [-1.06766096e-09 4.31927184e-09 3.13195544e-26] [ 1.06766096e-09 -4.31927184e-09 -3.13195544e-26] [-4.31927184e-09 1.06766096e-09 7.74173675e-27] [ 4.31927184e-09 -1.06766096e-09 -7.74173675e-27] [ 1.06766096e-09 4.31927184e-09 3.13195544e-26] [-1.06766096e-09 -4.31927184e-09 -3.13195544e-26] [ 6.10747679e-31 2.59571890e-26 3.59641893e-09] [ 6.10747679e-31 -2.59571890e-26 -3.59641893e-09] [-8.09853092e-41 -2.59571890e-26 -3.59641893e-09] [ 8.09853092e-41 2.59571890e-26 3.59641893e-09]] stress = [ 5.27447578e-11 5.27447578e-11 1.73228751e-11 -1.31532147e-26 -4.86497387e-34 1.42688155e-49] energy per atom = -3.497702894160272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0