element(s): ['Al', 'Mn'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.558', '0.85522625', '1.1647526', '0.45683708', '0.3269072', '0.14053222', '0.10014669', '0.81687291', '0.78577912'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0.3269072 0. 0. ] [0. 0.14053222 0.10014669] [0.31687291 0.28577912 0.25 ] [0. 0.45683708 0.25 ]] spacegroup = 63 cell = [[7.558, 0, 0], [0, 6.4638, 0], [0, 0, 8.8032]] ========================================= Step Time Energy fmax BFGS: 0 16:53:45 -314.766910 15.945379 BFGS: 1 16:53:45 -317.820860 15.967187 BFGS: 2 16:53:45 -320.464833 16.009125 BFGS: 3 16:53:46 -323.042235 16.044310 BFGS: 4 16:53:46 -325.604268 16.068208 BFGS: 5 16:53:47 -328.163853 16.079915 BFGS: 6 16:53:47 -330.723598 16.078425 BFGS: 7 16:53:48 -333.283132 16.063363 BFGS: 8 16:53:49 -335.841422 16.036434 BFGS: 9 16:53:49 -338.396455 16.001036 BFGS: 10 16:53:50 -340.942499 15.945487 BFGS: 11 16:53:50 -343.479335 15.876685 BFGS: 12 16:53:51 -346.000885 15.795817 BFGS: 13 16:53:51 -348.502785 15.704523 BFGS: 14 16:53:51 -350.986657 15.603020 BFGS: 15 16:53:52 -353.441296 15.501577 BFGS: 16 16:53:52 -355.859543 15.384052 BFGS: 17 16:53:53 -358.239578 15.262207 BFGS: 18 16:53:53 -360.581627 15.141905 BFGS: 19 16:53:54 -362.880380 15.008810 BFGS: 20 16:53:54 -365.135935 14.871719 BFGS: 21 16:53:55 -367.348348 14.730506 BFGS: 22 16:53:55 -369.518736 14.585261 BFGS: 23 16:53:56 -371.649042 14.477753 BFGS: 24 16:53:56 -373.741837 14.435846 BFGS: 25 16:53:56 -375.800730 14.385582 BFGS: 26 16:53:56 -377.826709 14.331187 BFGS: 27 16:53:57 -379.824578 14.273617 BFGS: 28 16:53:57 -381.796861 14.201691 BFGS: 29 16:53:57 -383.743840 14.128530 BFGS: 30 16:53:57 -385.668707 14.042654 BFGS: 31 16:53:57 -387.573084 13.943258 BFGS: 32 16:53:57 -389.458251 13.836897 BFGS: 33 16:53:58 -391.323128 13.724439 BFGS: 34 16:53:58 -393.170585 13.597396 BFGS: 35 16:53:58 -394.999643 13.460276 BFGS: 36 16:53:58 -396.810245 13.312583 BFGS: 37 16:53:58 -398.602106 13.153785 BFGS: 38 16:53:58 -400.375593 12.985765 BFGS: 39 16:53:58 -402.130426 12.803148 BFGS: 40 16:53:59 -403.864928 12.608504 BFGS: 41 16:53:59 -405.579018 12.404688 BFGS: 42 16:53:59 -407.268801 12.184819 BFGS: 43 16:53:59 -408.935463 11.951167 BFGS: 44 16:54:00 -410.580847 11.701120 BFGS: 45 16:54:00 -412.204834 11.438082 BFGS: 46 16:54:01 -413.805556 11.155938 BFGS: 47 16:54:01 -415.383672 10.864053 BFGS: 48 16:54:02 -416.937269 10.546808 BFGS: 49 16:54:02 -418.465804 10.212955 BFGS: 50 16:54:02 -419.964052 9.859945 BFGS: 51 16:54:03 -421.435059 9.485985 BFGS: 52 16:54:03 -422.839819 9.052488 BFGS: 53 16:54:03 -424.133233 8.657608 BFGS: 54 16:54:04 -425.278639 8.398790 BFGS: 55 16:54:04 -426.316326 8.140084 BFGS: 56 16:54:04 -427.211111 7.924714 BFGS: 57 16:54:04 -428.023312 7.699038 BFGS: 58 16:54:04 -428.726397 7.556358 BFGS: 59 16:54:04 -429.366388 7.410083 BFGS: 60 16:54:04 -429.937816 7.332173 BFGS: 61 16:54:04 -430.465528 7.255203 BFGS: 62 16:54:04 -430.951374 7.224768 BFGS: 63 16:54:04 -431.407703 7.189796 BFGS: 64 16:54:04 -431.836986 7.174484 BFGS: 65 16:54:05 -432.245599 7.139902 BFGS: 66 16:54:05 -432.635355 7.102541 BFGS: 67 16:54:05 -433.009550 7.032426 BFGS: 68 16:54:05 -433.368627 6.938304 BFGS: 69 16:54:06 -433.714512 6.797802 BFGS: 70 16:54:06 -434.046625 6.609418 BFGS: 71 16:54:06 -434.365803 6.353265 BFGS: 72 16:54:07 -434.669873 6.024089 BFGS: 73 16:54:07 -434.958292 5.596612 BFGS: 74 16:54:07 -435.228016 5.054897 BFGS: 75 16:54:08 -435.476640 4.355696 BFGS: 76 16:54:08 -435.699810 3.448821 BFGS: 77 16:54:09 -435.896994 2.377869 BFGS: 78 16:54:09 -436.037738 1.895200 BFGS: 79 16:54:10 -436.168547 1.236401 BFGS: 80 16:54:11 -436.278671 0.453361 BFGS: 81 16:54:11 -436.303753 0.497492 BFGS: 82 16:54:12 -436.312196 0.307607 BFGS: 83 16:54:13 -436.319132 0.294282 BFGS: 84 16:54:13 -436.327183 0.295156 BFGS: 85 16:54:14 -436.330108 0.117338 BFGS: 86 16:54:14 -436.331114 0.154244 BFGS: 87 16:54:15 -436.331687 0.170421 BFGS: 88 16:54:15 -436.332494 0.178331 BFGS: 89 16:54:16 -436.333000 0.106075 BFGS: 90 16:54:17 -436.333153 0.024702 BFGS: 91 16:54:17 -436.333181 0.020656 BFGS: 92 16:54:18 -436.333201 0.019283 BFGS: 93 16:54:19 -436.333233 0.026493 BFGS: 94 16:54:19 -436.333259 0.019495 BFGS: 95 16:54:20 -436.333268 0.006065 BFGS: 96 16:54:20 -436.333269 0.000550 BFGS: 97 16:54:21 -436.333269 0.000093 BFGS: 98 16:54:21 -436.333269 0.000018 BFGS: 99 16:54:21 -436.333269 0.000004 BFGS: 100 16:54:22 -436.333269 0.000001 BFGS: 101 16:54:22 -436.333269 0.000000 BFGS: 102 16:54:23 -436.333269 0.000000 Minimization converged after 102 steps. Maximum force component: 7.526334367964195e-09 eV/Angstrom Maximum stress component: 9.07799737868925e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[3.07427498e-01 0.00000000e+00 0.00000000e+00] [6.92572502e-01 0.00000000e+00 5.00000000e-01] [8.07427498e-01 5.00000000e-01 0.00000000e+00] [1.92572502e-01 5.00000000e-01 5.00000000e-01] [6.92572502e-01 0.00000000e+00 7.94928055e-37] [3.07427498e-01 0.00000000e+00 5.00000000e-01] [1.92572502e-01 5.00000000e-01 0.00000000e+00] [8.07427498e-01 5.00000000e-01 5.00000000e-01] [1.17515007e-16 1.60092754e-01 9.02119994e-02] [1.17515007e-16 8.39907246e-01 5.90211999e-01] [1.17515007e-16 1.60092754e-01 4.09788001e-01] [1.17515007e-16 8.39907246e-01 9.09788001e-01] [5.00000000e-01 6.60092754e-01 9.02119994e-02] [5.00000000e-01 3.39907246e-01 5.90211999e-01] [5.00000000e-01 6.60092754e-01 4.09788001e-01] [5.00000000e-01 3.39907246e-01 9.09788001e-01] [3.24611404e-01 3.60375402e-01 2.50000000e-01] [6.75388596e-01 6.39624598e-01 7.50000000e-01] [6.75388596e-01 3.60375402e-01 2.50000000e-01] [3.24611404e-01 6.39624598e-01 7.50000000e-01] [8.24611404e-01 8.60375402e-01 2.50000000e-01] [1.75388596e-01 1.39624598e-01 7.50000000e-01] [1.75388596e-01 8.60375402e-01 2.50000000e-01] [8.24611404e-01 1.39624598e-01 7.50000000e-01] [1.17515007e-16 5.10809334e-01 2.50000000e-01] [1.17515007e-16 4.89190666e-01 7.50000000e-01] [5.00000000e-01 1.08093338e-02 2.50000000e-01] [5.00000000e-01 9.89190666e-01 7.50000000e-01]] cellpar = Cell([[6.808471780040553, -3.051708531784804e-36, 0.0], [3.339489569791194e-36, 5.631431335450568, 0.0], [0.0, 0.0, 7.934730892559567]]) forces = [[-2.69336853e-09 1.20722770e-45 0.00000000e+00] [ 2.69336853e-09 -1.20722770e-45 0.00000000e+00] [-2.69336853e-09 -2.77651001e-31 0.00000000e+00] [ 2.69336853e-09 -1.20722770e-45 0.00000000e+00] [ 2.69336853e-09 -1.20722770e-45 0.00000000e+00] [-2.69336853e-09 1.20722770e-45 0.00000000e+00] [ 2.69336853e-09 2.77651001e-31 0.00000000e+00] [-2.69336853e-09 1.20722770e-45 0.00000000e+00] [-2.46382138e-45 -4.15477894e-09 8.85623498e-11] [ 2.46382138e-45 4.15477894e-09 8.85623498e-11] [-2.46382138e-45 -4.15477894e-09 -8.85623498e-11] [ 2.46382138e-45 4.15477894e-09 -8.85623498e-11] [-2.46382138e-45 -4.15477894e-09 8.85623498e-11] [ 2.46382138e-45 4.15477894e-09 8.85623498e-11] [-2.46382138e-45 -4.15477894e-09 -8.85623498e-11] [ 2.46382138e-45 4.15477894e-09 -8.85623498e-11] [ 2.96404462e-09 2.21429008e-09 0.00000000e+00] [-2.96404462e-09 -2.21429008e-09 -7.82424874e-31] [-2.96404462e-09 2.21429008e-09 0.00000000e+00] [ 2.96404462e-09 -2.21429008e-09 -3.42310883e-31] [ 2.96404462e-09 2.21429008e-09 0.00000000e+00] [-2.96404462e-09 -2.21429008e-09 1.95606219e-31] [-2.96404462e-09 2.21429008e-09 0.00000000e+00] [ 2.96404462e-09 -2.21429008e-09 8.80227984e-31] [-4.46318416e-45 -7.52633437e-09 0.00000000e+00] [ 1.34273430e-30 7.52633437e-09 -2.73848706e-30] [-3.35683576e-31 -7.52633437e-09 0.00000000e+00] [ 3.35683576e-31 7.52633437e-09 9.78031093e-31]] stress = [-3.62350842e-11 7.65118273e-11 -9.07799738e-11 0.00000000e+00 0.00000000e+00 -6.42957136e-34] energy per atom = -15.583331026542703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0