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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 13:23:31 -387.613332 1.9953 BFGS: 1 13:23:31 -390.453112 2.1263 BFGS: 2 13:23:33 -393.582438 0.9467 BFGS: 3 13:23:34 -394.030858 0.9786 BFGS: 4 13:23:35 -394.144942 0.9752 BFGS: 5 13:23:35 -394.388687 0.9582 BFGS: 6 13:23:36 -394.578183 0.9385 BFGS: 7 13:23:38 -394.729423 0.9173 BFGS: 8 13:23:39 -394.856061 0.8957 BFGS: 9 13:23:40 -394.968377 0.8742 BFGS: 10 13:23:41 -395.073048 0.8531 BFGS: 11 13:23:42 -395.173985 0.8327 BFGS: 12 13:23:43 -395.273309 0.8129 BFGS: 13 13:23:43 -395.372070 0.7936 BFGS: 14 13:23:44 -395.470712 0.7749 BFGS: 15 13:23:45 -395.569337 0.7566 BFGS: 16 13:23:46 -395.667858 0.7387 BFGS: 17 13:23:46 -395.766089 0.7211 BFGS: 18 13:23:47 -395.863795 0.7038 BFGS: 19 13:23:48 -395.960727 0.6868 BFGS: 20 13:23:49 -396.056751 0.6701 BFGS: 21 13:23:49 -396.152207 0.6537 BFGS: 22 13:23:50 -396.246585 0.6376 BFGS: 23 13:23:51 -396.350063 0.6213 BFGS: 24 13:23:52 -396.513190 0.6038 BFGS: 25 13:23:53 -397.176415 2.2402 BFGS: 26 13:23:54 -399.146692 4.3033 BFGS: 27 13:23:54 -403.651752 1.9595 BFGS: 28 13:23:55 -403.854576 1.3266 BFGS: 29 13:23:56 -404.175667 0.4820 BFGS: 30 13:23:57 -404.239208 0.4641 BFGS: 31 13:23:58 -404.287873 0.4508 BFGS: 32 13:23:58 -404.337393 0.4382 BFGS: 33 13:23:59 -404.385999 0.4258 BFGS: 34 13:24:00 -404.433113 0.4134 BFGS: 35 13:24:01 -404.478837 0.4009 BFGS: 36 13:24:02 -404.523434 0.3884 BFGS: 37 13:24:02 -404.567152 0.3757 BFGS: 38 13:24:03 -404.610176 0.3630 BFGS: 39 13:24:04 -404.652639 0.3502 BFGS: 40 13:24:05 -404.694623 0.3373 BFGS: 41 13:24:05 -404.736176 0.3244 BFGS: 42 13:24:07 -404.777315 0.3114 BFGS: 43 13:24:08 -404.818034 0.3035 BFGS: 44 13:24:09 -404.858311 0.3043 BFGS: 45 13:24:10 -404.898107 0.3038 BFGS: 46 13:24:11 -404.937374 0.3020 BFGS: 47 13:24:13 -404.976050 0.2991 BFGS: 48 13:24:14 -405.014068 0.2950 BFGS: 49 13:24:15 -405.051350 0.2898 BFGS: 50 13:24:15 -405.087812 0.2835 BFGS: 51 13:24:16 -405.123363 0.2762 BFGS: 52 13:24:17 -405.157906 0.2678 BFGS: 53 13:24:17 -405.191338 0.2584 BFGS: 54 13:24:18 -405.223548 0.2481 BFGS: 55 13:24:19 -405.254420 0.2367 BFGS: 56 13:24:20 -405.283831 0.2243 BFGS: 57 13:24:21 -405.311648 0.2109 BFGS: 58 13:24:22 -405.337731 0.1964 BFGS: 59 13:24:23 -405.361927 0.1808 BFGS: 60 13:24:23 -405.384073 0.1640 BFGS: 61 13:24:24 -405.403986 0.1460 BFGS: 62 13:24:25 -405.421460 0.1265 BFGS: 63 13:24:26 -405.436254 0.1053 BFGS: 64 13:24:27 -405.448073 0.0820 BFGS: 65 13:24:28 -405.456513 0.0556 BFGS: 66 13:24:29 -405.460878 0.0253 BFGS: 67 13:24:30 -405.461494 0.0192 BFGS: 68 13:24:31 -405.462424 0.0096 BFGS: 69 13:24:31 -405.462913 0.0041 BFGS: 70 13:24:32 -405.463027 0.0016 BFGS: 71 13:24:33 -405.463033 0.0003 BFGS: 72 13:24:34 -405.463034 0.0001 BFGS: 73 13:24:35 -405.463034 0.0000 BFGS: 74 13:24:36 -405.463034 0.0000 BFGS: 75 13:24:36 -405.463034 0.0000 BFGS: 76 13:24:37 -405.463034 0.0000 BFGS: 77 13:24:38 -405.463034 0.0000 Minimization converged after 77 steps. Maximum force component: 9.091842679676217e-10 eV/Angstrom Maximum stress component: 1.820102475673418e-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([[12.010798019315528, -3.8890287960435395e-31, -4.601031188101349e-31], [-1.1320634385599655e-31, 12.010798019315528, -6.878498891105785e-18], [-2.835820461557431e-31, -6.8784988911058684e-18, 12.010798019315528]]) forces = [[-2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 -2.54760903e-10 2.54760903e-10] [ 2.54760903e-10 2.54760903e-10 2.54760903e-10] [-2.54760903e-10 2.54760903e-10 -2.54760903e-10] [ 2.54760903e-10 -2.54760903e-10 -2.54760903e-10] [-1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 -1.37331768e-11 1.37331768e-11] [ 1.37331768e-11 1.37331768e-11 1.37331768e-11] [-1.37331768e-11 1.37331768e-11 -1.37331768e-11] [ 1.37331768e-11 -1.37331768e-11 -1.37331768e-11] [-9.09184268e-10 2.94388749e-41 -9.86963437e-32] [ 9.09184268e-10 -2.94388749e-41 4.93481718e-32] [-4.93481719e-32 -9.09184268e-10 5.20979475e-28] [ 1.97392687e-31 9.09184268e-10 -5.20930127e-28] [ 1.48044516e-31 5.20485993e-28 -9.09184268e-10] [-9.86963438e-32 -5.20387297e-28 9.09184268e-10] [-9.09184268e-10 4.19459461e-31 9.86963438e-32] [ 9.09184268e-10 -2.46740860e-32 -9.86963438e-32] [-2.96089031e-31 -9.09184268e-10 5.20732734e-28] [ 3.70111289e-32 9.09184268e-10 -5.20732734e-28] [ 2.46740859e-31 5.20387297e-28 -9.09184268e-10] [-1.97392687e-31 -5.20584689e-28 9.09184268e-10] [-9.09184268e-10 2.94388749e-41 -9.86963437e-32] [ 9.09184268e-10 -2.94388749e-41 1.48044516e-31] [ 1.97392687e-31 -9.09184268e-10 5.21028823e-28] [ 2.46740859e-31 9.09184268e-10 -5.20782082e-28] [ 1.97392687e-31 5.20387297e-28 -9.09184268e-10] [-2.14663784e-41 -5.20387297e-28 9.09184268e-10] [-9.09184268e-10 1.48044516e-31 -1.97392687e-31] [ 9.09184268e-10 -2.94388749e-41 4.93481718e-32] [-3.94785375e-31 -9.09184268e-10 5.20683386e-28] [ 3.45437203e-31 9.09184268e-10 -5.20732734e-28] [ 9.86963438e-32 5.20806756e-28 -9.09184268e-10] [-9.86963438e-32 -5.20732734e-28 9.09184268e-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] [ 6.16852148e-33 4.54003181e-30 1.38174881e-30] [-9.25278222e-33 -4.54003181e-30 2.27001591e-30] [ 9.25278222e-33 -2.46740859e-30 -7.15548492e-30] [-6.16852148e-33 3.15828300e-30 -7.69831481e-30] [ 2.36871225e-30 -2.93918022e-48 5.13220987e-30] [ 3.82448332e-30 6.20689861e-48 -1.08380922e-29] [-1.38174881e-30 5.65226965e-49 -9.86963437e-31] [-5.92178062e-31 1.24349932e-48 -2.17131956e-30] [ 2.76349762e-30 -3.94785375e-30 2.26090786e-48] [ 3.82448332e-30 -6.21786965e-30 3.56092988e-48] [-2.46740859e-31 -1.97392687e-31 1.13045393e-49] [-4.14524644e-30 -2.17131956e-30 1.24349932e-48] [ 1.09529810e-30 2.65656673e-48 -4.63872816e-30] [-3.65176472e-30 -3.50440718e-48 6.11917331e-30] [ 1.97392687e-30 5.36965617e-48 -9.37615265e-30] [ 5.23090622e-30 -7.12185976e-48 1.24357393e-29] [-2.86219397e-30 1.28305247e-30 -6.16852148e-33] [ 7.40222578e-31 -1.97392687e-31 1.23370430e-32] [ 4.46600955e-30 -6.02047697e-30 -1.23370430e-32] [ 2.17131956e-30 -3.94785375e-30 6.16852148e-33] [ 2.42423463e-62 3.94785375e-31 -1.18435612e-30] [ 4.14845503e-62 2.96089031e-31 -1.87523053e-30] [-1.49129686e-61 6.61265503e-30 3.67643880e-30] [-2.04655135e-62 2.17131956e-30 -1.24349932e-48]] stress = [ 1.82010248e-12 1.82010248e-12 1.82010248e-12 -1.11968434e-27 3.57792763e-34 -1.37264190e-49] energy per atom = -3.4953709789720535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0