element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A2BC_oC16_63_f_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0427', '2.2984639', '1.7477923', '0.78050942', '0.065466445', '0.64328722', '0.944597'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu', 'Mg'] representative atom coordinates = [[0. 0.64328722 0.944597 ] [0. 0.78050942 0.25 ] [0. 0.06546644 0.25 ]] spacegroup = 63 cell = [[4.0427, 0, 0], [0, 9.292, 0], [0, 0, 7.0658]] ========================================= Step Time Energy fmax BFGS: 0 15:52:14 -46.659551 0.701071 BFGS: 1 15:52:14 -46.720696 0.674142 BFGS: 2 15:52:14 -46.936535 0.560965 BFGS: 3 15:52:15 -47.031227 0.475560 BFGS: 4 15:52:15 -47.049184 0.434142 BFGS: 5 15:52:15 -47.060090 0.407567 BFGS: 6 15:52:15 -47.085190 0.344980 BFGS: 7 15:52:16 -47.105075 0.284071 BFGS: 8 15:52:16 -47.117443 0.231987 BFGS: 9 15:52:17 -47.124046 0.206970 BFGS: 10 15:52:17 -47.134235 0.169178 BFGS: 11 15:52:17 -47.142711 0.133264 BFGS: 12 15:52:18 -47.148710 0.126475 BFGS: 13 15:52:18 -47.152166 0.146601 BFGS: 14 15:52:19 -47.155311 0.163634 BFGS: 15 15:52:19 -47.159664 0.181051 BFGS: 16 15:52:19 -47.165508 0.195920 BFGS: 17 15:52:20 -47.170469 0.198441 BFGS: 18 15:52:20 -47.173385 0.189951 BFGS: 19 15:52:21 -47.176155 0.176102 BFGS: 20 15:52:21 -47.181191 0.150283 BFGS: 21 15:52:22 -47.188247 0.119371 BFGS: 22 15:52:22 -47.195646 0.093088 BFGS: 23 15:52:23 -47.203033 0.089620 BFGS: 24 15:52:23 -47.209843 0.079867 BFGS: 25 15:52:23 -47.215600 0.063521 BFGS: 26 15:52:24 -47.219840 0.042113 BFGS: 27 15:52:24 -47.222202 0.035695 BFGS: 28 15:52:24 -47.222628 0.035483 BFGS: 29 15:52:25 -47.222658 0.034545 BFGS: 30 15:52:25 -47.222892 0.027310 BFGS: 31 15:52:25 -47.223173 0.031162 BFGS: 32 15:52:25 -47.224045 0.043062 BFGS: 33 15:52:26 -47.225399 0.052086 BFGS: 34 15:52:26 -47.226912 0.055366 BFGS: 35 15:52:26 -47.228552 0.054426 BFGS: 36 15:52:27 -47.230184 0.050052 BFGS: 37 15:52:27 -47.231562 0.043426 BFGS: 38 15:52:27 -47.232653 0.036619 BFGS: 39 15:52:28 -47.233447 0.035874 BFGS: 40 15:52:28 -47.233978 0.034602 BFGS: 41 15:52:28 -47.234336 0.033159 BFGS: 42 15:52:28 -47.234657 0.031922 BFGS: 43 15:52:28 -47.235028 0.031056 BFGS: 44 15:52:28 -47.235454 0.030549 BFGS: 45 15:52:29 -47.235912 0.030982 BFGS: 46 15:52:29 -47.236436 0.031735 BFGS: 47 15:52:29 -47.237093 0.032532 BFGS: 48 15:52:29 -47.237911 0.033311 BFGS: 49 15:52:30 -47.238906 0.034039 BFGS: 50 15:52:30 -47.240088 0.034730 BFGS: 51 15:52:30 -47.241469 0.035412 BFGS: 52 15:52:31 -47.243056 0.036110 BFGS: 53 15:52:31 -47.244859 0.036842 BFGS: 54 15:52:32 -47.246884 0.037620 BFGS: 55 15:52:32 -47.249137 0.038451 BFGS: 56 15:52:32 -47.251623 0.039336 BFGS: 57 15:52:32 -47.254346 0.040276 BFGS: 58 15:52:33 -47.257308 0.041267 BFGS: 59 15:52:33 -47.260510 0.042306 BFGS: 60 15:52:33 -47.263953 0.043388 BFGS: 61 15:52:34 -47.267636 0.044507 BFGS: 62 15:52:34 -47.271554 0.045657 BFGS: 63 15:52:34 -47.275706 0.046831 BFGS: 64 15:52:34 -47.280086 0.048022 BFGS: 65 15:52:35 -47.284688 0.050657 BFGS: 66 15:52:35 -47.289506 0.053323 BFGS: 67 15:52:35 -47.294531 0.055836 BFGS: 68 15:52:35 -47.299756 0.058191 BFGS: 69 15:52:35 -47.305173 0.060389 BFGS: 70 15:52:36 -47.310773 0.062434 BFGS: 71 15:52:36 -47.316548 0.064335 BFGS: 72 15:52:36 -47.322491 0.066108 BFGS: 73 15:52:36 -47.328594 0.067771 BFGS: 74 15:52:37 -47.334852 0.069348 BFGS: 75 15:52:37 -47.341261 0.070869 BFGS: 76 15:52:37 -47.347818 0.072369 BFGS: 77 15:52:37 -47.354525 0.073887 BFGS: 78 15:52:37 -47.361383 0.075464 BFGS: 79 15:52:38 -47.368398 0.077147 BFGS: 80 15:52:38 -47.375578 0.078982 BFGS: 81 15:52:38 -47.382936 0.081021 BFGS: 82 15:52:38 -47.390486 0.083309 BFGS: 83 15:52:38 -47.398247 0.085895 BFGS: 84 15:52:38 -47.406240 0.088822 BFGS: 85 15:52:39 -47.414489 0.092130 BFGS: 86 15:52:39 -47.423023 0.095852 BFGS: 87 15:52:39 -47.431870 0.100015 BFGS: 88 15:52:39 -47.441063 0.104638 BFGS: 89 15:52:40 -47.450634 0.109731 BFGS: 90 15:52:40 -47.460616 0.115290 BFGS: 91 15:52:40 -47.471044 0.121312 BFGS: 92 15:52:41 -47.481950 0.127774 BFGS: 93 15:52:41 -47.493366 0.134645 BFGS: 94 15:52:41 -47.505321 0.141878 BFGS: 95 15:52:42 -47.517845 0.149403 BFGS: 96 15:52:42 -47.530960 0.157137 BFGS: 97 15:52:42 -47.544690 0.165007 BFGS: 98 15:52:42 -47.559052 0.172944 BFGS: 99 15:52:43 -47.574056 0.180854 BFGS: 100 15:52:43 -47.589707 0.188600 BFGS: 101 15:52:44 -47.606003 0.196016 BFGS: 102 15:52:44 -47.622938 0.202963 BFGS: 103 15:52:45 -47.640498 0.209279 BFGS: 104 15:52:45 -47.658660 0.214790 BFGS: 105 15:52:45 -47.677392 0.219305 BFGS: 106 15:52:46 -47.696655 0.222630 BFGS: 107 15:52:46 -47.716400 0.224565 BFGS: 108 15:52:46 -47.736567 0.224909 BFGS: 109 15:52:47 -47.757092 0.223474 BFGS: 110 15:52:47 -47.777908 0.220121 BFGS: 111 15:52:47 -47.798876 0.214562 BFGS: 112 15:52:48 -47.819856 0.206613 BFGS: 113 15:52:48 -47.840709 0.196139 BFGS: 114 15:52:48 -47.861267 0.183026 BFGS: 115 15:52:49 -47.880527 0.175314 BFGS: 116 15:52:49 -47.898160 0.169459 BFGS: 117 15:52:49 -47.914122 0.162231 BFGS: 118 15:52:50 -47.928410 0.153742 BFGS: 119 15:52:50 -47.941045 0.144119 BFGS: 120 15:52:50 -47.952075 0.133493 BFGS: 121 15:52:51 -47.961561 0.121998 BFGS: 122 15:52:51 -47.969580 0.109763 BFGS: 123 15:52:51 -47.976222 0.096914 BFGS: 124 15:52:51 -47.981592 0.083575 BFGS: 125 15:52:52 -47.985807 0.069873 BFGS: 126 15:52:52 -47.989007 0.055944 BFGS: 127 15:52:52 -47.991364 0.041951 BFGS: 128 15:52:53 -47.993094 0.038271 BFGS: 129 15:52:53 -47.994483 0.037229 BFGS: 130 15:52:53 -47.995865 0.038208 BFGS: 131 15:52:54 -47.997515 0.035376 BFGS: 132 15:52:54 -47.999560 0.025951 BFGS: 133 15:52:54 -48.001132 0.015203 BFGS: 134 15:52:55 -48.001685 0.007421 BFGS: 135 15:52:55 -48.001798 0.002145 BFGS: 136 15:52:55 -48.001805 0.000714 BFGS: 137 15:52:56 -48.001805 0.000228 BFGS: 138 15:52:56 -48.001805 0.000093 BFGS: 139 15:52:56 -48.001805 0.000035 BFGS: 140 15:52:57 -48.001805 0.000011 BFGS: 141 15:52:57 -48.001805 0.000001 BFGS: 142 15:52:58 -48.001805 0.000000 BFGS: 143 15:52:58 -48.001805 0.000000 BFGS: 144 15:52:58 -48.001805 0.000000 Minimization converged after 144 steps. Maximum force component: 3.3810192639855944e-09 eV/Angstrom Maximum stress component: 3.131613083804695e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[2.36920384e-35 6.37429433e-01 9.79016568e-01] [0.00000000e+00 3.62570567e-01 4.79016568e-01] [0.00000000e+00 6.37429433e-01 5.20983432e-01] [0.00000000e+00 3.62570567e-01 2.09834319e-02] [5.00000000e-01 1.37429433e-01 9.79016568e-01] [5.00000000e-01 8.62570567e-01 4.79016568e-01] [5.00000000e-01 1.37429433e-01 5.20983432e-01] [5.00000000e-01 8.62570567e-01 2.09834319e-02] [6.01706440e-37 7.61755158e-01 2.50000000e-01] [0.00000000e+00 2.38244842e-01 7.50000000e-01] [5.00000000e-01 2.61755158e-01 2.50000000e-01] [5.00000000e-01 7.38244842e-01 7.50000000e-01] [0.00000000e+00 2.82856437e-02 2.50000000e-01] [0.00000000e+00 9.71714356e-01 7.50000000e-01] [5.00000000e-01 5.28285644e-01 2.50000000e-01] [5.00000000e-01 4.71714356e-01 7.50000000e-01]] cellpar = Cell([[2.8133565954822046, -3.116369628902299e-36, 0.0], [-1.3081547042278906e-35, 10.782328990303053, 0.0], [0.0, 0.0, 8.825172551552885]]) forces = [[ 8.66932434e-33 2.51191496e-09 1.24524387e-09] [ 3.04755436e-45 -2.51191496e-09 1.24524387e-09] [-3.04755436e-45 2.51191496e-09 -1.24524387e-09] [ 3.04755436e-45 -2.51191496e-09 -1.24524387e-09] [-3.04755436e-45 2.51191496e-09 1.24524387e-09] [ 3.04755436e-45 -2.51191496e-09 1.24524387e-09] [-3.04755436e-45 2.51191496e-09 -1.24524387e-09] [ 3.04755436e-45 -2.51191496e-09 -1.24524387e-09] [ 4.10198600e-45 -3.38101926e-09 0.00000000e+00] [-4.10198600e-45 3.38101926e-09 1.08778650e-31] [ 4.10198600e-45 -3.38101926e-09 0.00000000e+00] [-4.10198600e-45 3.38101926e-09 1.08778650e-31] [-6.58419688e-46 5.42695575e-10 -4.35114600e-31] [ 6.58419688e-46 -5.42695575e-10 -6.52671901e-31] [-6.58419688e-46 5.42695575e-10 -8.70229201e-31] [ 6.58419688e-46 -5.42695575e-10 -2.17557300e-31]] stress = [-3.13161308e-10 -7.27131103e-11 -1.59191008e-10 0.00000000e+00 0.00000000e+00 2.03166969e-34] energy per atom = -3.000112803494619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0