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 13:48:15 -387.613332 1.9953 BFGS: 1 13:48:15 -390.453112 2.1263 BFGS: 2 13:48:16 -393.582438 0.9467 BFGS: 3 13:48:16 -394.030858 0.9786 BFGS: 4 13:48:16 -394.144942 0.9752 BFGS: 5 13:48:16 -394.388687 0.9582 BFGS: 6 13:48:16 -394.578183 0.9385 BFGS: 7 13:48:17 -394.729423 0.9173 BFGS: 8 13:48:18 -394.856061 0.8957 BFGS: 9 13:48:19 -394.968377 0.8742 BFGS: 10 13:48:20 -395.073048 0.8531 BFGS: 11 13:48:21 -395.173985 0.8327 BFGS: 12 13:48:22 -395.273309 0.8129 BFGS: 13 13:48:22 -395.372070 0.7936 BFGS: 14 13:48:23 -395.470712 0.7749 BFGS: 15 13:48:24 -395.569337 0.7566 BFGS: 16 13:48:25 -395.667858 0.7387 BFGS: 17 13:48:26 -395.766089 0.7211 BFGS: 18 13:48:26 -395.863795 0.7038 BFGS: 19 13:48:27 -395.960727 0.6868 BFGS: 20 13:48:28 -396.056751 0.6701 BFGS: 21 13:48:28 -396.152207 0.6537 BFGS: 22 13:48:28 -396.246585 0.6376 BFGS: 23 13:48:29 -396.350063 0.6213 BFGS: 24 13:48:29 -396.513190 0.6038 BFGS: 25 13:48:30 -397.176413 2.2402 BFGS: 26 13:48:30 -399.146674 4.3033 BFGS: 27 13:48:31 -403.651732 1.9596 BFGS: 28 13:48:32 -403.854543 1.3267 BFGS: 29 13:48:33 -404.175666 0.4820 BFGS: 30 13:48:33 -404.239207 0.4641 BFGS: 31 13:48:34 -404.287873 0.4508 BFGS: 32 13:48:35 -404.337394 0.4382 BFGS: 33 13:48:36 -404.386000 0.4258 BFGS: 34 13:48:38 -404.433115 0.4134 BFGS: 35 13:48:39 -404.478839 0.4009 BFGS: 36 13:48:40 -404.523436 0.3884 BFGS: 37 13:48:41 -404.567154 0.3757 BFGS: 38 13:48:43 -404.610178 0.3630 BFGS: 39 13:48:44 -404.652641 0.3502 BFGS: 40 13:48:45 -404.694626 0.3373 BFGS: 41 13:48:46 -404.736178 0.3244 BFGS: 42 13:48:47 -404.777317 0.3114 BFGS: 43 13:48:48 -404.818036 0.3035 BFGS: 44 13:48:50 -404.858312 0.3043 BFGS: 45 13:48:51 -404.898109 0.3038 BFGS: 46 13:48:53 -404.937376 0.3020 BFGS: 47 13:48:54 -404.976052 0.2991 BFGS: 48 13:48:55 -405.014069 0.2950 BFGS: 49 13:48:56 -405.051351 0.2898 BFGS: 50 13:48:57 -405.087813 0.2835 BFGS: 51 13:48:59 -405.123364 0.2762 BFGS: 52 13:49:00 -405.157907 0.2678 BFGS: 53 13:49:01 -405.191338 0.2584 BFGS: 54 13:49:02 -405.223549 0.2481 BFGS: 55 13:49:02 -405.254421 0.2367 BFGS: 56 13:49:03 -405.283831 0.2243 BFGS: 57 13:49:04 -405.311648 0.2109 BFGS: 58 13:49:04 -405.337731 0.1964 BFGS: 59 13:49:05 -405.361927 0.1808 BFGS: 60 13:49:06 -405.384073 0.1640 BFGS: 61 13:49:06 -405.403986 0.1460 BFGS: 62 13:49:07 -405.421459 0.1265 BFGS: 63 13:49:08 -405.436254 0.1053 BFGS: 64 13:49:09 -405.448073 0.0820 BFGS: 65 13:49:11 -405.456513 0.0556 BFGS: 66 13:49:12 -405.460878 0.0253 BFGS: 67 13:49:14 -405.461494 0.0192 BFGS: 68 13:49:15 -405.462423 0.0096 BFGS: 69 13:49:15 -405.462913 0.0041 BFGS: 70 13:49:15 -405.463027 0.0016 BFGS: 71 13:49:15 -405.463033 0.0003 BFGS: 72 13:49:16 -405.463034 0.0001 BFGS: 73 13:49:17 -405.463034 0.0000 BFGS: 74 13:49:18 -405.463034 0.0000 BFGS: 75 13:49:18 -405.463034 0.0000 BFGS: 76 13:49:19 -405.463034 0.0000 BFGS: 77 13:49:19 -405.463034 0.0000 Minimization converged after 77 steps. Maximum force component: 9.082770197734065e-10 eV/Angstrom Maximum stress component: 1.819529181152102e-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([[12.010798019315464, 2.9400608170776044e-31, -5.5507327385012196e-33], [2.7091949691052987e-31, 12.010798019315464, -2.0936086902948168e-18], [1.0566615749493223e-31, -2.0936086902947748e-18, 12.010798019315464]]) forces = [[-2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 -2.54563563e-10 2.54563563e-10] [ 2.54563563e-10 2.54563563e-10 2.54563563e-10] [-2.54563563e-10 2.54563563e-10 -2.54563563e-10] [ 2.54563563e-10 -2.54563563e-10 -2.54563563e-10] [-1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 -1.37260450e-11 1.37260450e-11] [ 1.37260450e-11 1.37260450e-11 1.37260450e-11] [-1.37260450e-11 1.37260450e-11 -1.37260450e-11] [ 1.37260450e-11 -1.37260450e-11 -1.37260450e-11] [-9.08277020e-10 -4.93481719e-32 -1.97392687e-31] [ 9.08277020e-10 -4.44133547e-31 -1.48044516e-31] [-3.94785375e-31 -9.08277020e-10 1.58420954e-28] [ 2.04873942e-41 9.08277020e-10 -1.58717043e-28] [-7.99065495e-42 1.58223562e-28 -9.08277020e-10] [ 4.93481719e-31 -1.58322258e-28 9.08277020e-10] [-9.08277020e-10 -3.94785375e-31 -1.97392687e-31] [ 9.08277020e-10 1.97392687e-31 -1.97392687e-31] [-5.92178062e-31 -9.08277020e-10 1.58322258e-28] [-1.97392687e-31 9.08277020e-10 -1.58914436e-28] [ 9.86963437e-32 1.58124865e-28 -9.08277020e-10] [ 1.97392687e-31 -1.58519651e-28 9.08277020e-10] [-9.08277020e-10 -9.86963438e-32 -1.97392687e-31] [ 9.08277020e-10 -9.86963437e-32 -4.19755854e-43] [-6.41526234e-31 -9.08277020e-10 1.58322258e-28] [ 1.48044516e-31 9.08277020e-10 -1.58717043e-28] [ 2.46740859e-32 1.58445628e-28 -9.08277020e-10] [ 2.22066773e-31 -1.58470302e-28 9.08277020e-10] [-9.08277020e-10 -3.94785375e-31 -2.96089031e-31] [ 9.08277020e-10 2.22332411e-41 -3.94785375e-31] [-5.42829891e-31 -9.08277020e-10 1.58272910e-28] [-9.86963437e-32 9.08277020e-10 -1.58568999e-28] [-7.40222578e-32 1.58519651e-28 -9.08277020e-10] [ 5.55166933e-31 -1.58322258e-28 9.08277020e-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] [ 4.93481719e-32 -5.03351353e-29 -2.31566296e-29] [ 8.48319493e-61 4.34263912e-29 -1.49154849e-29] [-6.58403099e-61 -4.52029254e-29 4.10576790e-29] [ 1.17117180e-60 5.29999366e-29 -2.76349762e-30] [ 9.04058509e-29 -4.93481719e-32 7.06665821e-29] [ 6.94822260e-29 5.50522016e-48 -3.15828300e-29] [-1.05999873e-28 -2.46740859e-32 2.02327505e-29] [-1.27515676e-28 -2.46740859e-32 -8.36944995e-29] [-2.84245470e-29 -7.89570750e-30 -2.46740859e-32] [ 3.05958666e-29 4.34263912e-29 1.23370430e-32] [-3.71098252e-29 -1.34227027e-29 -3.70111289e-32] [ 4.54003181e-30 -2.15158029e-29 3.75043123e-48] [ 4.82625121e-29 -1.97843849e-47 1.13500795e-28] [ 6.27708746e-29 3.39947345e-47 -1.95023975e-28] [-6.33630527e-29 -2.89024058e-47 1.65809857e-28] [-6.48928460e-29 2.41885611e-47 -1.38767059e-28] [-8.68527825e-30 -3.35567569e-30 5.84929642e-49] [-3.07932592e-29 -6.05995550e-29 1.05631412e-47] [ 2.84245470e-29 3.71838475e-29 -6.48153654e-48] [-1.73458824e-29 2.23053737e-29 -3.88806173e-48] [ 1.35302319e-60 5.29012402e-29 1.81601272e-29] [ 8.59676373e-61 4.02681082e-29 -5.52699525e-30] [ 2.46740859e-32 -4.26368205e-29 5.52699525e-30] [ 2.46740859e-32 -5.60595232e-29 -5.13220987e-29]] stress = [ 1.81952918e-12 1.81952918e-12 1.81952918e-12 -1.73373573e-28 -5.69620320e-35 4.66036664e-51] energy per atom = -3.4953709789720433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0