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 17:01:59 -314.766910 15.9454 BFGS: 1 17:02:00 -317.820860 15.9672 BFGS: 2 17:02:00 -320.464833 16.0091 BFGS: 3 17:02:00 -323.042235 16.0443 BFGS: 4 17:02:00 -325.604268 16.0682 BFGS: 5 17:02:00 -328.163853 16.0799 BFGS: 6 17:02:00 -330.723598 16.0784 BFGS: 7 17:02:00 -333.283132 16.0634 BFGS: 8 17:02:00 -335.841422 16.0364 BFGS: 9 17:02:00 -338.396455 16.0010 BFGS: 10 17:02:00 -340.942499 15.9455 BFGS: 11 17:02:00 -343.479335 15.8767 BFGS: 12 17:02:01 -346.000885 15.7958 BFGS: 13 17:02:01 -348.502785 15.7045 BFGS: 14 17:02:01 -350.986657 15.6030 BFGS: 15 17:02:01 -353.441296 15.5016 BFGS: 16 17:02:01 -355.859543 15.3841 BFGS: 17 17:02:01 -358.239578 15.2622 BFGS: 18 17:02:01 -360.581627 15.1419 BFGS: 19 17:02:01 -362.880380 15.0088 BFGS: 20 17:02:01 -365.135935 14.8717 BFGS: 21 17:02:01 -367.348348 14.7305 BFGS: 22 17:02:01 -369.518736 14.5853 BFGS: 23 17:02:01 -371.649042 14.4778 BFGS: 24 17:02:01 -373.741837 14.4358 BFGS: 25 17:02:01 -375.800730 14.3856 BFGS: 26 17:02:01 -377.826709 14.3312 BFGS: 27 17:02:01 -379.824578 14.2736 BFGS: 28 17:02:01 -381.796861 14.2017 BFGS: 29 17:02:01 -383.743840 14.1285 BFGS: 30 17:02:01 -385.668707 14.0427 BFGS: 31 17:02:01 -387.573084 13.9433 BFGS: 32 17:02:01 -389.458251 13.8369 BFGS: 33 17:02:01 -391.323128 13.7244 BFGS: 34 17:02:01 -393.170585 13.5974 BFGS: 35 17:02:01 -394.999643 13.4603 BFGS: 36 17:02:01 -396.810245 13.3126 BFGS: 37 17:02:01 -398.602106 13.1538 BFGS: 38 17:02:01 -400.375593 12.9858 BFGS: 39 17:02:01 -402.130426 12.8031 BFGS: 40 17:02:01 -403.864928 12.6085 BFGS: 41 17:02:01 -405.579018 12.4047 BFGS: 42 17:02:01 -407.268801 12.1848 BFGS: 43 17:02:01 -408.935463 11.9512 BFGS: 44 17:02:01 -410.580847 11.7011 BFGS: 45 17:02:02 -412.204834 11.4381 BFGS: 46 17:02:02 -413.805556 11.1559 BFGS: 47 17:02:02 -415.383672 10.8641 BFGS: 48 17:02:02 -416.937269 10.5468 BFGS: 49 17:02:02 -418.465804 10.2130 BFGS: 50 17:02:02 -419.964052 9.8599 BFGS: 51 17:02:02 -421.435059 9.4860 BFGS: 52 17:02:03 -422.839819 9.0525 BFGS: 53 17:02:03 -424.133233 8.6576 BFGS: 54 17:02:03 -425.278639 8.3988 BFGS: 55 17:02:03 -426.316326 8.1401 BFGS: 56 17:02:03 -427.211111 7.9247 BFGS: 57 17:02:03 -428.023312 7.6990 BFGS: 58 17:02:03 -428.726397 7.5564 BFGS: 59 17:02:03 -429.366388 7.4101 BFGS: 60 17:02:03 -429.937816 7.3322 BFGS: 61 17:02:04 -430.465528 7.2552 BFGS: 62 17:02:04 -430.951374 7.2248 BFGS: 63 17:02:04 -431.407703 7.1898 BFGS: 64 17:02:04 -431.836986 7.1745 BFGS: 65 17:02:04 -432.245599 7.1399 BFGS: 66 17:02:04 -432.635355 7.1025 BFGS: 67 17:02:04 -433.009550 7.0324 BFGS: 68 17:02:05 -433.368627 6.9383 BFGS: 69 17:02:05 -433.714512 6.7978 BFGS: 70 17:02:05 -434.046625 6.6094 BFGS: 71 17:02:05 -434.365803 6.3533 BFGS: 72 17:02:05 -434.669873 6.0241 BFGS: 73 17:02:05 -434.958292 5.5966 BFGS: 74 17:02:06 -435.228016 5.0549 BFGS: 75 17:02:06 -435.476640 4.3557 BFGS: 76 17:02:06 -435.699810 3.4488 BFGS: 77 17:02:06 -435.896994 2.3779 BFGS: 78 17:02:06 -436.037738 1.8952 BFGS: 79 17:02:06 -436.168547 1.2364 BFGS: 80 17:02:07 -436.278671 0.4534 BFGS: 81 17:02:07 -436.303753 0.4975 BFGS: 82 17:02:07 -436.312196 0.3076 BFGS: 83 17:02:07 -436.319132 0.2943 BFGS: 84 17:02:07 -436.327183 0.2952 BFGS: 85 17:02:07 -436.330108 0.1173 BFGS: 86 17:02:07 -436.331114 0.1542 BFGS: 87 17:02:07 -436.331687 0.1704 BFGS: 88 17:02:07 -436.332494 0.1783 BFGS: 89 17:02:07 -436.333000 0.1061 BFGS: 90 17:02:07 -436.333153 0.0247 BFGS: 91 17:02:07 -436.333181 0.0207 BFGS: 92 17:02:07 -436.333201 0.0193 BFGS: 93 17:02:07 -436.333233 0.0265 BFGS: 94 17:02:07 -436.333259 0.0195 BFGS: 95 17:02:07 -436.333268 0.0061 BFGS: 96 17:02:07 -436.333269 0.0005 BFGS: 97 17:02:08 -436.333269 0.0001 BFGS: 98 17:02:08 -436.333269 0.0000 BFGS: 99 17:02:08 -436.333269 0.0000 BFGS: 100 17:02:08 -436.333269 0.0000 BFGS: 101 17:02:08 -436.333269 0.0000 BFGS: 102 17:02:08 -436.333269 0.0000 Minimization converged after 102 steps. Maximum force component: 7.526350411252717e-09 eV/Angstrom Maximum stress component: 9.07771072757331e-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 0.00000000e+00] [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, -7.858266899731534e-36, 0.0], [-2.0392590623552058e-36, 5.63143133545057, 0.0], [0.0, 0.0, 7.934730892559568]]) forces = [[-2.69326884e-09 3.10854272e-45 0.00000000e+00] [ 2.69326884e-09 -3.10854272e-45 0.00000000e+00] [-2.69326884e-09 3.10854272e-45 0.00000000e+00] [ 2.69326884e-09 -3.10854272e-45 0.00000000e+00] [ 2.69326884e-09 -3.10854272e-45 0.00000000e+00] [-2.69326884e-09 3.10854272e-45 0.00000000e+00] [ 2.69326884e-09 -3.10854272e-45 0.00000000e+00] [-2.69326884e-09 3.10854272e-45 0.00000000e+00] [ 1.50449319e-45 -4.15467080e-09 8.86339059e-11] [-1.50449319e-45 4.15467080e-09 8.86339059e-11] [ 1.50449319e-45 -4.15467080e-09 -8.86339059e-11] [-1.50449319e-45 4.15467080e-09 -8.86339059e-11] [ 1.50449319e-45 -4.15467080e-09 8.86339059e-11] [-1.50449319e-45 4.15467080e-09 8.86339059e-11] [-8.39208939e-32 -4.15467080e-09 -8.86339059e-11] [ 1.67841788e-31 4.15467080e-09 -8.86339059e-11] [ 2.96409955e-09 2.21427292e-09 0.00000000e+00] [-2.96409955e-09 -2.21427292e-09 -1.76045597e-30] [-2.96409955e-09 2.21427292e-09 0.00000000e+00] [ 2.96409955e-09 -2.21427292e-09 2.73848706e-30] [ 2.96409955e-09 2.21427292e-09 0.00000000e+00] [-2.96409955e-09 -2.21427292e-09 2.73848706e-30] [-2.96409955e-09 2.21427292e-09 0.00000000e+00] [ 2.96409955e-09 -2.21427292e-09 -3.91212437e-31] [ 2.72544889e-45 -7.52635041e-09 0.00000000e+00] [-2.72544889e-45 7.52635041e-09 4.69454925e-30] [ 2.72544889e-45 -7.52635041e-09 0.00000000e+00] [-2.72544889e-45 7.52635041e-09 -4.69454925e-30]] stress = [-3.62344888e-11 7.65159423e-11 -9.07771073e-11 0.00000000e+00 0.00000000e+00 -3.20771414e-47] energy per atom = -15.583331026542671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0