element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 11:32:01 -69.749158 0.808263 BFGS: 1 11:32:01 -69.808278 0.796999 BFGS: 2 11:32:01 -69.990116 0.753518 BFGS: 3 11:32:01 -70.091855 0.720682 BFGS: 4 11:32:02 -70.148537 0.688496 BFGS: 5 11:32:02 -70.188825 0.648036 BFGS: 6 11:32:02 -70.228497 0.596101 BFGS: 7 11:32:02 -70.270775 0.534402 BFGS: 8 11:32:03 -70.313629 0.465537 BFGS: 9 11:32:03 -70.353415 0.392047 BFGS: 10 11:32:03 -70.386790 0.316147 BFGS: 11 11:32:03 -70.411752 0.239545 BFGS: 12 11:32:04 -70.428086 0.193950 BFGS: 13 11:32:04 -70.437033 0.215161 BFGS: 14 11:32:04 -70.445013 0.222189 BFGS: 15 11:32:04 -70.455502 0.217524 BFGS: 16 11:32:04 -70.461652 0.203883 BFGS: 17 11:32:05 -70.465790 0.190750 BFGS: 18 11:32:05 -70.469445 0.182133 BFGS: 19 11:32:05 -70.474406 0.176111 BFGS: 20 11:32:05 -70.481385 0.172123 BFGS: 21 11:32:05 -70.489182 0.166866 BFGS: 22 11:32:06 -70.495655 0.156095 BFGS: 23 11:32:06 -70.501094 0.139854 BFGS: 24 11:32:06 -70.506038 0.145453 BFGS: 25 11:32:06 -70.510905 0.176489 BFGS: 26 11:32:07 -70.516207 0.199151 BFGS: 27 11:32:07 -70.522853 0.210315 BFGS: 28 11:32:07 -70.532370 0.207404 BFGS: 29 11:32:07 -70.543018 0.180954 BFGS: 30 11:32:08 -70.552179 0.123966 BFGS: 31 11:32:08 -70.556689 0.118741 BFGS: 32 11:32:08 -70.559358 0.126596 BFGS: 33 11:32:08 -70.564017 0.108337 BFGS: 34 11:32:08 -70.570018 0.082690 BFGS: 35 11:32:08 -70.575243 0.090603 BFGS: 36 11:32:08 -70.579034 0.097693 BFGS: 37 11:32:08 -70.581462 0.098548 BFGS: 38 11:32:08 -70.583585 0.098170 BFGS: 39 11:32:08 -70.586885 0.105862 BFGS: 40 11:32:08 -70.591817 0.109992 BFGS: 41 11:32:08 -70.599001 0.173749 BFGS: 42 11:32:08 -70.607492 0.214376 BFGS: 43 11:32:08 -70.614475 0.295354 BFGS: 44 11:32:08 -70.623903 0.296510 BFGS: 45 11:32:08 -70.636466 0.304103 BFGS: 46 11:32:08 -70.652719 0.276364 BFGS: 47 11:32:08 -70.668449 0.301132 BFGS: 48 11:32:09 -70.684909 0.340043 BFGS: 49 11:32:09 -70.700646 0.374662 BFGS: 50 11:32:09 -70.717506 0.397607 BFGS: 51 11:32:09 -70.733404 0.410733 BFGS: 52 11:32:09 -70.752638 0.492542 BFGS: 53 11:32:09 -70.768582 0.542144 BFGS: 54 11:32:09 -70.787103 0.570994 BFGS: 55 11:32:09 -70.802010 0.552774 BFGS: 56 11:32:09 -70.817584 0.491344 BFGS: 57 11:32:09 -70.832522 0.404609 BFGS: 58 11:32:09 -70.847333 0.281188 BFGS: 59 11:32:09 -70.861059 0.275934 BFGS: 60 11:32:09 -70.872486 0.271796 BFGS: 61 11:32:09 -70.879639 0.249149 BFGS: 62 11:32:09 -70.888292 0.206464 BFGS: 63 11:32:09 -70.897057 0.179152 BFGS: 64 11:32:09 -70.905850 0.135125 BFGS: 65 11:32:09 -70.914866 0.123739 BFGS: 66 11:32:10 -70.922716 0.118708 BFGS: 67 11:32:10 -70.927670 0.107191 BFGS: 68 11:32:10 -70.931151 0.121665 BFGS: 69 11:32:10 -70.933301 0.130737 BFGS: 70 11:32:10 -70.935861 0.130798 BFGS: 71 11:32:10 -70.938373 0.119120 BFGS: 72 11:32:10 -70.940608 0.100815 BFGS: 73 11:32:10 -70.942035 0.087741 BFGS: 74 11:32:10 -70.942954 0.089128 BFGS: 75 11:32:10 -70.944138 0.086586 BFGS: 76 11:32:11 -70.946559 0.087775 BFGS: 77 11:32:11 -70.950927 0.126605 BFGS: 78 11:32:11 -70.955339 0.132035 BFGS: 79 11:32:11 -70.959409 0.096488 BFGS: 80 11:32:12 -70.961969 0.038025 BFGS: 81 11:32:12 -70.962231 0.010322 BFGS: 82 11:32:12 -70.962266 0.003692 BFGS: 83 11:32:12 -70.962274 0.002230 BFGS: 84 11:32:13 -70.962276 0.000608 BFGS: 85 11:32:13 -70.962277 0.000170 BFGS: 86 11:32:13 -70.962277 0.000064 BFGS: 87 11:32:13 -70.962277 0.000013 BFGS: 88 11:32:13 -70.962277 0.000002 BFGS: 89 11:32:13 -70.962277 0.000000 BFGS: 90 11:32:14 -70.962277 0.000000 BFGS: 91 11:32:14 -70.962277 0.000000 BFGS: 92 11:32:14 -70.962277 0.000000 Minimization converged after 92 steps. Maximum force component: 7.358188080543171e-09 eV/Angstrom Maximum stress component: 4.0581620451277227e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.98370610e-01 1.12128352e-33 6.53022189e-01] [7.01629390e-01 0.00000000e+00 3.46977811e-01] [7.98370610e-01 5.00000000e-01 6.53022189e-01] [2.01629390e-01 5.00000000e-01 3.46977811e-01] [5.66719598e-01 2.99008937e-33 7.03215367e-01] [4.33280402e-01 1.30816410e-33 2.96784633e-01] [6.67195984e-02 5.00000000e-01 7.03215367e-01] [9.33280402e-01 5.00000000e-01 2.96784633e-01] [2.74853360e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.61491736e-01 2.61632820e-33 1.88302550e-01] [3.85082636e-02 1.12128352e-33 8.11697450e-01] [4.61491736e-01 5.00000000e-01 1.88302550e-01] [5.38508264e-01 5.00000000e-01 8.11697450e-01] [6.88872729e-01 4.11137289e-33 8.28689443e-02] [3.11127271e-01 0.00000000e+00 9.17131056e-01] [1.88872729e-01 5.00000000e-01 8.28689443e-02] [8.11127271e-01 5.00000000e-01 9.17131056e-01]] cellpar = Cell([[12.925851365224338, 1.6458677564927247e-17, -0.6264629552512347], [5.2644099786242314e-18, 4.122268634879622, -1.2668238660613925e-17], [-8.98383679570668, -2.711109317769182e-17, 5.9296002423514516]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.17476220e-09 2.44758585e-26 -7.31734780e-09] [-3.17476220e-09 -2.44758585e-26 7.31734780e-09] [ 3.17476220e-09 2.44758585e-26 -7.31734780e-09] [-3.17476220e-09 -2.44758585e-26 7.31734780e-09] [-2.66321841e-09 1.79658434e-26 -7.35818808e-09] [ 2.66321841e-09 -1.79658434e-26 7.35818808e-09] [-2.66321841e-09 1.79658434e-26 -7.35818808e-09] [ 2.66321841e-09 -1.79658434e-26 7.35818808e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.08572713e-09 -3.19268849e-28 -7.18043484e-10] [ 2.08572713e-09 3.19268849e-28 7.18043484e-10] [-2.08572713e-09 -3.19268849e-28 -7.18043484e-10] [ 2.08572713e-09 3.19268849e-28 7.18043484e-10] [-5.83054544e-09 -1.70670689e-28 -2.26031142e-09] [ 5.83054544e-09 1.70670689e-28 2.26031142e-09] [-5.83054544e-09 -1.70670689e-28 -2.26031142e-09] [ 5.83054544e-09 1.70670689e-28 2.26031142e-09]] stress = [-4.05816205e-10 -2.20599534e-10 -3.14361221e-10 -2.08484871e-29 -4.98378633e-11 4.83655535e-28] energy per atom = -3.548113832671747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0