element(s): ['Cu', 'Mg', 'Si'] AFLOW prototype label: A16B6C7_cF116_225_2f_e_ad Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.705', '0.29632707', '0.66725823', '0.88007167'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.66725823 0.66725823 0.66725823] [0.88007167 0.88007167 0.88007167] [0.29632707 0. 0. ] [0. 0. 0. ] [0. 0.25 0.25 ]] spacegroup = 225 cell = [[11.705, 0, 0], [0, 11.705, 0], [0, 0, 11.705]] ========================================= Step Time Energy fmax BFGS: 0 13:23:49 -387.613332 1.9953 BFGS: 1 13:23:50 -390.453112 2.1263 BFGS: 2 13:23:51 -393.582438 0.9467 BFGS: 3 13:23:51 -394.030858 0.9786 BFGS: 4 13:23:52 -394.144942 0.9752 BFGS: 5 13:23:53 -394.388687 0.9582 BFGS: 6 13:23:54 -394.578183 0.9385 BFGS: 7 13:23:54 -394.729423 0.9173 BFGS: 8 13:23:55 -394.856061 0.8957 BFGS: 9 13:23:55 -394.968377 0.8742 BFGS: 10 13:23:56 -395.073048 0.8531 BFGS: 11 13:23:57 -395.173985 0.8327 BFGS: 12 13:23:58 -395.273309 0.8129 BFGS: 13 13:23:58 -395.372070 0.7936 BFGS: 14 13:23:59 -395.470712 0.7749 BFGS: 15 13:24:00 -395.569337 0.7566 BFGS: 16 13:24:00 -395.667858 0.7387 BFGS: 17 13:24:01 -395.766089 0.7211 BFGS: 18 13:24:01 -395.863795 0.7038 BFGS: 19 13:24:02 -395.960727 0.6868 BFGS: 20 13:24:03 -396.056751 0.6701 BFGS: 21 13:24:04 -396.152207 0.6537 BFGS: 22 13:24:04 -396.246585 0.6376 BFGS: 23 13:24:05 -396.350063 0.6213 BFGS: 24 13:24:06 -396.513190 0.6038 BFGS: 25 13:24:07 -397.176413 2.2402 BFGS: 26 13:24:07 -399.146674 4.3033 BFGS: 27 13:24:08 -403.651732 1.9596 BFGS: 28 13:24:09 -403.854543 1.3267 BFGS: 29 13:24:09 -404.175666 0.4820 BFGS: 30 13:24:10 -404.239207 0.4641 BFGS: 31 13:24:10 -404.287873 0.4508 BFGS: 32 13:24:11 -404.337394 0.4382 BFGS: 33 13:24:12 -404.386000 0.4258 BFGS: 34 13:24:13 -404.433115 0.4134 BFGS: 35 13:24:13 -404.478839 0.4009 BFGS: 36 13:24:14 -404.523436 0.3884 BFGS: 37 13:24:15 -404.567154 0.3757 BFGS: 38 13:24:15 -404.610178 0.3630 BFGS: 39 13:24:16 -404.652641 0.3502 BFGS: 40 13:24:17 -404.694626 0.3373 BFGS: 41 13:24:17 -404.736178 0.3244 BFGS: 42 13:24:18 -404.777317 0.3114 BFGS: 43 13:24:19 -404.818036 0.3035 BFGS: 44 13:24:20 -404.858312 0.3043 BFGS: 45 13:24:21 -404.898109 0.3038 BFGS: 46 13:24:22 -404.937376 0.3020 BFGS: 47 13:24:22 -404.976052 0.2991 BFGS: 48 13:24:23 -405.014069 0.2950 BFGS: 49 13:24:24 -405.051351 0.2898 BFGS: 50 13:24:25 -405.087813 0.2835 BFGS: 51 13:24:26 -405.123364 0.2762 BFGS: 52 13:24:26 -405.157907 0.2678 BFGS: 53 13:24:27 -405.191338 0.2584 BFGS: 54 13:24:28 -405.223549 0.2481 BFGS: 55 13:24:28 -405.254421 0.2367 BFGS: 56 13:24:29 -405.283831 0.2243 BFGS: 57 13:24:29 -405.311648 0.2109 BFGS: 58 13:24:30 -405.337731 0.1964 BFGS: 59 13:24:30 -405.361927 0.1808 BFGS: 60 13:24:31 -405.384073 0.1640 BFGS: 61 13:24:32 -405.403986 0.1460 BFGS: 62 13:24:32 -405.421459 0.1265 BFGS: 63 13:24:33 -405.436254 0.1053 BFGS: 64 13:24:33 -405.448073 0.0820 BFGS: 65 13:24:34 -405.456513 0.0556 BFGS: 66 13:24:35 -405.460878 0.0253 BFGS: 67 13:24:35 -405.461494 0.0192 BFGS: 68 13:24:36 -405.462423 0.0096 BFGS: 69 13:24:37 -405.462913 0.0041 BFGS: 70 13:24:37 -405.463027 0.0016 BFGS: 71 13:24:38 -405.463033 0.0003 BFGS: 72 13:24:38 -405.463034 0.0001 BFGS: 73 13:24:39 -405.463034 0.0000 BFGS: 74 13:24:40 -405.463034 0.0000 BFGS: 75 13:24:40 -405.463034 0.0000 BFGS: 76 13:24:41 -405.463034 0.0000 BFGS: 77 13:24:41 -405.463034 0.0000 Minimization converged after 77 steps. Maximum force component: 9.08246940298527e-10 eV/Angstrom Maximum stress component: 1.81935523647274e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.76236821e-01 6.76236821e-01 6.76236821e-01] [3.23763179e-01 3.23763179e-01 6.76236821e-01] [3.23763179e-01 6.76236821e-01 3.23763179e-01] [6.76236821e-01 3.23763179e-01 3.23763179e-01] [6.76236821e-01 6.76236821e-01 3.23763179e-01] [3.23763179e-01 3.23763179e-01 3.23763179e-01] [6.76236821e-01 3.23763179e-01 6.76236821e-01] [3.23763179e-01 6.76236821e-01 6.76236821e-01] [6.76236821e-01 1.76236821e-01 1.76236821e-01] [3.23763179e-01 8.23763179e-01 1.76236821e-01] [3.23763179e-01 1.76236821e-01 8.23763179e-01] [6.76236821e-01 8.23763179e-01 8.23763179e-01] [6.76236821e-01 1.76236821e-01 8.23763179e-01] [3.23763179e-01 8.23763179e-01 8.23763179e-01] [6.76236821e-01 8.23763179e-01 1.76236821e-01] [3.23763179e-01 1.76236821e-01 1.76236821e-01] [1.76236821e-01 6.76236821e-01 1.76236821e-01] [8.23763179e-01 3.23763179e-01 1.76236821e-01] [8.23763179e-01 6.76236821e-01 8.23763179e-01] [1.76236821e-01 3.23763179e-01 8.23763179e-01] [1.76236821e-01 6.76236821e-01 8.23763179e-01] [8.23763179e-01 3.23763179e-01 8.23763179e-01] [1.76236821e-01 3.23763179e-01 1.76236821e-01] [8.23763179e-01 6.76236821e-01 1.76236821e-01] [1.76236821e-01 1.76236821e-01 6.76236821e-01] [8.23763179e-01 8.23763179e-01 6.76236821e-01] [8.23763179e-01 1.76236821e-01 3.23763179e-01] [1.76236821e-01 8.23763179e-01 3.23763179e-01] [1.76236821e-01 1.76236821e-01 3.23763179e-01] [8.23763179e-01 8.23763179e-01 3.23763179e-01] [1.76236821e-01 8.23763179e-01 6.76236821e-01] [8.23763179e-01 1.76236821e-01 6.76236821e-01] [8.84040940e-01 8.84040940e-01 8.84040940e-01] [1.15959060e-01 1.15959060e-01 8.84040940e-01] [1.15959060e-01 8.84040940e-01 1.15959060e-01] [8.84040940e-01 1.15959060e-01 1.15959060e-01] [8.84040940e-01 8.84040940e-01 1.15959060e-01] [1.15959060e-01 1.15959060e-01 1.15959060e-01] [8.84040940e-01 1.15959060e-01 8.84040940e-01] [1.15959060e-01 8.84040940e-01 8.84040940e-01] [8.84040940e-01 3.84040940e-01 3.84040940e-01] [1.15959060e-01 6.15959060e-01 3.84040940e-01] [1.15959060e-01 3.84040940e-01 6.15959060e-01] [8.84040940e-01 6.15959060e-01 6.15959060e-01] [8.84040940e-01 3.84040940e-01 6.15959060e-01] [1.15959060e-01 6.15959060e-01 6.15959060e-01] [8.84040940e-01 6.15959060e-01 3.84040940e-01] [1.15959060e-01 3.84040940e-01 3.84040940e-01] [3.84040940e-01 8.84040940e-01 3.84040940e-01] [6.15959060e-01 1.15959060e-01 3.84040940e-01] [6.15959060e-01 8.84040940e-01 6.15959060e-01] [3.84040940e-01 1.15959060e-01 6.15959060e-01] [3.84040940e-01 8.84040940e-01 6.15959060e-01] [6.15959060e-01 1.15959060e-01 6.15959060e-01] [3.84040940e-01 1.15959060e-01 3.84040940e-01] [6.15959060e-01 8.84040940e-01 3.84040940e-01] [3.84040940e-01 3.84040940e-01 8.84040940e-01] [6.15959060e-01 6.15959060e-01 8.84040940e-01] [6.15959060e-01 3.84040940e-01 1.15959060e-01] [3.84040940e-01 6.15959060e-01 1.15959060e-01] [3.84040940e-01 3.84040940e-01 1.15959060e-01] [6.15959060e-01 6.15959060e-01 1.15959060e-01] [3.84040940e-01 6.15959060e-01 8.84040940e-01] [6.15959060e-01 3.84040940e-01 8.84040940e-01] [3.06906145e-01 1.51760516e-16 7.58802580e-17] [6.93093855e-01 1.51760516e-16 7.58802580e-17] [1.51760516e-16 3.06906145e-01 7.58802580e-17] [1.51760516e-16 6.93093855e-01 7.58802580e-17] [1.51760516e-16 1.51760516e-16 3.06906145e-01] [1.51760516e-16 1.51760516e-16 6.93093855e-01] [3.06906145e-01 5.00000000e-01 5.00000000e-01] [6.93093855e-01 5.00000000e-01 5.00000000e-01] [1.51760516e-16 8.06906145e-01 5.00000000e-01] [1.51760516e-16 1.93093855e-01 5.00000000e-01] [1.51760516e-16 5.00000000e-01 8.06906145e-01] [1.51760516e-16 5.00000000e-01 1.93093855e-01] [8.06906145e-01 1.51760516e-16 5.00000000e-01] [1.93093855e-01 1.51760516e-16 5.00000000e-01] [5.00000000e-01 3.06906145e-01 5.00000000e-01] [5.00000000e-01 6.93093855e-01 5.00000000e-01] [5.00000000e-01 1.51760516e-16 8.06906145e-01] [5.00000000e-01 1.51760516e-16 1.93093855e-01] [8.06906145e-01 5.00000000e-01 7.58802580e-17] [1.93093855e-01 5.00000000e-01 7.58802580e-17] [5.00000000e-01 8.06906145e-01 7.58802580e-17] [5.00000000e-01 1.93093855e-01 7.58802580e-17] [5.00000000e-01 5.00000000e-01 3.06906145e-01] [5.00000000e-01 5.00000000e-01 6.93093855e-01] [1.51760516e-16 1.51760516e-16 7.58802580e-17] [1.51760516e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.51760516e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.58802580e-17] [1.51760516e-16 2.50000000e-01 2.50000000e-01] [1.51760516e-16 7.50000000e-01 2.50000000e-01] [1.51760516e-16 2.50000000e-01 7.50000000e-01] [1.51760516e-16 7.50000000e-01 7.50000000e-01] [2.50000000e-01 1.51760516e-16 2.50000000e-01] [2.50000000e-01 1.51760516e-16 7.50000000e-01] [7.50000000e-01 1.51760516e-16 2.50000000e-01] [7.50000000e-01 1.51760516e-16 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.58802580e-17] [7.50000000e-01 2.50000000e-01 7.58802580e-17] [2.50000000e-01 7.50000000e-01 7.58802580e-17] [7.50000000e-01 7.50000000e-01 7.58802580e-17] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.010798019315462, -7.61135164390741e-32, 8.553354062883204e-32], [3.753231703685786e-33, 12.010798019315462, 2.3744291305326687e-18], [-8.54964348437567e-32, 2.3744291305327804e-18, 12.010798019315462]]) forces = [[-2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 -2.54529595e-10 2.54529595e-10] [ 2.54529595e-10 2.54529595e-10 2.54529595e-10] [-2.54529595e-10 2.54529595e-10 -2.54529595e-10] [ 2.54529595e-10 -2.54529595e-10 -2.54529595e-10] [-1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 -1.37270730e-11 1.37270730e-11] [ 1.37270730e-11 1.37270730e-11 1.37270730e-11] [-1.37270730e-11 1.37270730e-11 -1.37270730e-11] [ 1.37270730e-11 -1.37270730e-11 -1.37270730e-11] [-9.08246940e-10 3.94785375e-31 -1.97392687e-31] [ 9.08246940e-10 -5.75564324e-42 6.46797793e-42] [-1.97392687e-31 -9.08246940e-10 -1.79157646e-28] [ 2.83816380e-43 9.08246940e-10 1.79552432e-28] [ 3.94785375e-31 -1.79749825e-28 -9.08246940e-10] [-6.46517203e-42 1.79552432e-28 9.08246940e-10] [-9.08246940e-10 3.94785375e-31 -1.97392687e-31] [ 9.08246940e-10 -5.75564324e-42 6.46797793e-42] [-1.97392687e-31 -9.08246940e-10 -1.79157646e-28] [ 2.83816380e-43 9.08246940e-10 1.79552432e-28] [ 3.94785375e-31 -1.79749825e-28 -9.08246940e-10] [-6.46517203e-42 1.79552432e-28 9.08246940e-10] [-9.08246940e-10 3.94785375e-31 -1.97392687e-31] [ 9.08246940e-10 -5.75564324e-42 6.46797793e-42] [-1.97392687e-31 -9.08246940e-10 -1.79157646e-28] [ 2.83816380e-43 9.08246940e-10 1.79552432e-28] [ 3.94785375e-31 -1.79749825e-28 -9.08246940e-10] [-6.46517203e-42 1.79552432e-28 9.08246940e-10] [-9.08246940e-10 3.94785375e-31 -1.97392687e-31] [ 9.08246940e-10 -5.75564324e-42 6.46797793e-42] [-1.97392687e-31 -9.08246940e-10 -1.79157646e-28] [ 2.83816380e-43 9.08246940e-10 1.79552432e-28] [ 3.94785375e-31 -1.79749825e-28 -9.08246940e-10] [-6.46517203e-42 1.79552432e-28 9.08246940e-10] [ 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.48044516e-31 -3.55306837e-29 -3.63202545e-29] [-1.23370430e-31 -2.58584421e-29 2.98062958e-29] [-7.51261474e-63 2.09236249e-29 1.97392687e-30] [ 1.23370430e-31 4.14524644e-29 3.00036885e-29] [ 7.10613675e-30 3.12182386e-48 1.57914150e-29] [-7.89570750e-31 -4.93481719e-32 2.52662640e-29] [ 9.08006362e-30 -4.93481719e-32 -1.83821940e-29] [ 7.89570750e-31 9.86963437e-32 -3.07932592e-29] [-1.10539905e-29 3.00036885e-29 9.86963437e-32] [-3.35567569e-29 3.39515422e-29 -4.93481719e-32] [ 5.44803817e-29 -4.61898889e-29 -4.93481719e-32] [-3.94785375e-30 1.77653419e-30 3.51205184e-49] [ 3.61228618e-29 1.23370430e-31 4.81638157e-29] [ 5.52699525e-30 -1.47506177e-47 -7.46144359e-29] [-2.52662640e-29 -2.46740859e-32 5.21116695e-29] [-2.11210176e-29 4.93481719e-32 -7.36768206e-29] [-7.89570750e-31 -5.52699525e-30 1.85055644e-32] [ 5.45297299e-29 -1.18435612e-30 -2.34136789e-49] [-3.03984739e-29 2.60558347e-29 -1.85055644e-32] [-8.68527825e-30 3.71098252e-29 -4.93481719e-32] [-4.93481719e-32 7.42196505e-29 -1.42122735e-29] [-3.29869197e-61 -1.24357393e-29 4.57951035e-29] [-9.86963437e-32 1.26331320e-29 -3.63202545e-29] [-4.93481719e-32 -2.32923371e-29 -1.12513832e-29]] stress = [ 1.81935524e-12 1.81935524e-12 1.81935524e-12 4.82994667e-31 -8.71726937e-60 3.32852851e-61] energy per atom = -3.4953709789720553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0