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 16:35:05 -387.613332 1.995301 BFGS: 1 16:35:06 -390.453112 2.126314 BFGS: 2 16:35:08 -393.582438 0.946673 BFGS: 3 16:35:10 -394.030858 0.978580 BFGS: 4 16:35:11 -394.144942 0.975173 BFGS: 5 16:35:14 -394.388687 0.958242 BFGS: 6 16:35:16 -394.578183 0.938451 BFGS: 7 16:35:18 -394.729423 0.917309 BFGS: 8 16:35:20 -394.856061 0.895679 BFGS: 9 16:35:22 -394.968377 0.874165 BFGS: 10 16:35:24 -395.073048 0.853128 BFGS: 11 16:35:26 -395.173985 0.832703 BFGS: 12 16:35:28 -395.273309 0.812895 BFGS: 13 16:35:31 -395.372070 0.793649 BFGS: 14 16:35:34 -395.470712 0.774898 BFGS: 15 16:35:37 -395.569337 0.756584 BFGS: 16 16:35:40 -395.667858 0.738654 BFGS: 17 16:35:44 -395.766089 0.721071 BFGS: 18 16:35:46 -395.863795 0.703803 BFGS: 19 16:35:49 -395.960727 0.686824 BFGS: 20 16:35:51 -396.056751 0.670115 BFGS: 21 16:35:54 -396.152207 0.653680 BFGS: 22 16:35:56 -396.246585 0.637557 BFGS: 23 16:35:59 -396.350063 0.621349 BFGS: 24 16:36:00 -396.513190 0.603781 BFGS: 25 16:36:02 -397.176415 2.240232 BFGS: 26 16:36:04 -399.146692 4.303278 BFGS: 27 16:36:05 -403.651752 1.959520 BFGS: 28 16:36:07 -403.854576 1.326625 BFGS: 29 16:36:09 -404.175667 0.481992 BFGS: 30 16:36:11 -404.239208 0.464106 BFGS: 31 16:36:12 -404.287873 0.450775 BFGS: 32 16:36:15 -404.337393 0.438204 BFGS: 33 16:36:16 -404.385999 0.425808 BFGS: 34 16:36:18 -404.433113 0.413404 BFGS: 35 16:36:20 -404.478837 0.400933 BFGS: 36 16:36:21 -404.523434 0.388381 BFGS: 37 16:36:22 -404.567152 0.375744 BFGS: 38 16:36:22 -404.610176 0.363023 BFGS: 39 16:36:23 -404.652639 0.350223 BFGS: 40 16:36:24 -404.694623 0.337348 BFGS: 41 16:36:24 -404.736176 0.324402 BFGS: 42 16:36:26 -404.777315 0.311389 BFGS: 43 16:36:27 -404.818034 0.303486 BFGS: 44 16:36:29 -404.858311 0.304294 BFGS: 45 16:36:30 -404.898107 0.303786 BFGS: 46 16:36:31 -404.937374 0.302028 BFGS: 47 16:36:31 -404.976050 0.299074 BFGS: 48 16:36:32 -405.014068 0.294975 BFGS: 49 16:36:32 -405.051350 0.289768 BFGS: 50 16:36:33 -405.087812 0.283488 BFGS: 51 16:36:33 -405.123363 0.276161 BFGS: 52 16:36:33 -405.157906 0.267808 BFGS: 53 16:36:33 -405.191338 0.258443 BFGS: 54 16:36:33 -405.223548 0.248073 BFGS: 55 16:36:34 -405.254420 0.236698 BFGS: 56 16:36:34 -405.283831 0.224310 BFGS: 57 16:36:34 -405.311648 0.210890 BFGS: 58 16:36:35 -405.337731 0.196408 BFGS: 59 16:36:36 -405.361927 0.180816 BFGS: 60 16:36:37 -405.384073 0.164045 BFGS: 61 16:36:39 -405.403986 0.145991 BFGS: 62 16:36:40 -405.421460 0.126498 BFGS: 63 16:36:43 -405.436254 0.105315 BFGS: 64 16:36:44 -405.448073 0.082004 BFGS: 65 16:36:45 -405.456513 0.055649 BFGS: 66 16:36:47 -405.460878 0.025271 BFGS: 67 16:36:49 -405.461494 0.019174 BFGS: 68 16:36:50 -405.462424 0.009576 BFGS: 69 16:36:51 -405.462913 0.004111 BFGS: 70 16:36:51 -405.463027 0.001641 BFGS: 71 16:36:52 -405.463033 0.000252 BFGS: 72 16:36:53 -405.463034 0.000051 BFGS: 73 16:36:54 -405.463034 0.000018 BFGS: 74 16:36:56 -405.463034 0.000005 BFGS: 75 16:37:00 -405.463034 0.000000 BFGS: 76 16:37:02 -405.463034 0.000000 BFGS: 77 16:37:04 -405.463034 0.000000 Minimization converged after 77 steps. Maximum force component: 9.091212034893036e-10 eV/Angstrom Maximum stress component: 1.820298632113424e-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([[12.01079801931553, -1.2114610603184949e-31, 3.488486982903434e-32], [5.711670347637752e-32, 12.01079801931553, -9.285055086852308e-19], [-3.4567898224374856e-32, -9.285055086852493e-19, 12.01079801931553]]) forces = [[-2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 -2.54777119e-10 2.54777119e-10] [ 2.54777119e-10 2.54777119e-10 2.54777119e-10] [-2.54777119e-10 2.54777119e-10 -2.54777119e-10] [ 2.54777119e-10 -2.54777119e-10 -2.54777119e-10] [-1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 -1.37314850e-11 1.37314850e-11] [ 1.37314850e-11 1.37314850e-11 1.37314850e-11] [-1.37314850e-11 1.37314850e-11 -1.37314850e-11] [ 1.37314850e-11 -1.37314850e-11 -1.37314850e-11] [-9.09121203e-10 9.16978985e-42 -2.64050522e-42] [ 9.09121203e-10 -1.97392687e-31 1.97392687e-31] [-1.97392687e-31 -9.09121203e-10 6.96882516e-29] [-7.89570750e-31 9.09121203e-10 -7.01817333e-29] [-7.89570750e-31 7.02310815e-29 -9.09121203e-10] [ 1.97392687e-31 -7.00830370e-29 9.09121203e-10] [-9.09121203e-10 1.97392687e-31 -1.97392687e-31] [ 9.09121203e-10 1.97392687e-31 -3.94785375e-31] [-4.32327695e-42 -9.09121203e-10 6.96882516e-29] [ 3.94785375e-31 9.09121203e-10 -7.04778224e-29] [-5.92178062e-31 7.00830370e-29 -9.09121203e-10] [-1.97392687e-31 -6.99843406e-29 9.09121203e-10] [-9.09121203e-10 1.97392687e-31 -2.64050523e-42] [ 9.09121203e-10 -3.94785375e-31 1.97392687e-31] [-9.86963437e-32 -9.09121203e-10 7.02804297e-29] [-4.93481719e-31 9.09121203e-10 -7.00830370e-29] [-7.89570750e-31 7.01817333e-29 -9.09121203e-10] [ 1.97392687e-31 -7.00336888e-29 9.09121203e-10] [-9.09121203e-10 1.97392687e-31 -2.64050523e-42] [ 9.09121203e-10 1.97392687e-31 -1.97392687e-31] [-9.86963437e-32 -9.09121203e-10 6.95895553e-29] [-5.92178062e-31 9.09121203e-10 -7.05765187e-29] [-7.89570750e-31 7.01817333e-29 -9.09121203e-10] [ 9.86963437e-32 -7.00830370e-29 9.09121203e-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] [-1.87731220e-61 -2.13184102e-29 3.00036885e-29] [-2.78606315e-61 -9.28732594e-29 -5.66517013e-29] [ 1.45360392e-61 6.13891258e-29 5.09273134e-29] [ 2.44143708e-61 1.26331320e-29 -6.39552307e-29] [ 1.16856471e-28 -8.08759789e-48 1.04618124e-28] [ 1.72126423e-28 1.04986176e-47 -1.35806169e-28] [-1.91150144e-28 -8.97265578e-48 1.16066900e-28] [-1.10934690e-28 8.60642493e-48 -1.11329476e-28] [-7.89570750e-30 7.18509382e-29 -5.55450120e-48] [ 4.75716377e-29 4.73742450e-29 -3.66230848e-48] [-1.42122735e-29 -1.57914150e-29 1.22076949e-48] [-2.05288395e-29 -2.77336726e-29 2.14397642e-48] [ 1.16856471e-28 -1.28791182e-47 1.66599428e-28] [ 1.30279174e-28 1.75180422e-47 -2.26606805e-28] [-1.33437457e-28 -1.76401192e-47 2.28185947e-28] [-1.04938887e-28 1.32086305e-47 -1.70861877e-28] [-5.52699525e-30 -3.78993960e-29 2.92984678e-48] [-2.63519238e-29 -4.14524644e-30 3.20451992e-49] [ 3.71098252e-29 4.14524644e-29 -3.20451992e-48] [-1.10539905e-29 5.17168841e-29 -3.99802009e-48] [-1.18859403e-63 -7.89570750e-30 -1.26331320e-29] [ 2.06207878e-61 2.32923371e-29 -3.31619715e-29] [-2.42024973e-61 -2.72401909e-29 3.90837521e-29] [ 2.71275291e-62 1.71731638e-29 1.89496980e-29]] stress = [1.82029863e-12 1.82029863e-12 1.82029863e-12 8.47746140e-31 4.84177272e-34 5.09185193e-53] energy per atom = -3.4953709789720464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0