element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -77.113453 2.2441 BFGS: 1 16:06:57 -77.264148 2.1221 BFGS: 2 16:06:57 -77.472598 1.9441 BFGS: 3 16:06:57 -77.653378 1.7799 BFGS: 4 16:06:57 -77.810178 1.6294 BFGS: 5 16:06:57 -77.946336 1.4930 BFGS: 6 16:06:57 -78.064522 1.3644 BFGS: 7 16:06:57 -78.167094 1.2517 BFGS: 8 16:06:57 -78.256933 1.1554 BFGS: 9 16:06:57 -78.336493 1.0714 BFGS: 10 16:06:58 -78.407555 0.9975 BFGS: 11 16:06:58 -78.471633 0.9329 BFGS: 12 16:06:58 -78.529989 0.8765 BFGS: 13 16:06:58 -78.583584 0.8272 BFGS: 14 16:06:58 -78.633375 0.7866 BFGS: 15 16:06:58 -78.680204 0.7542 BFGS: 16 16:06:58 -78.724775 0.7297 BFGS: 17 16:06:58 -78.767642 0.7118 BFGS: 18 16:06:58 -78.809181 0.6975 BFGS: 19 16:06:58 -78.849729 0.7148 BFGS: 20 16:06:58 -78.889535 0.7806 BFGS: 21 16:06:58 -78.928588 0.8451 BFGS: 22 16:06:58 -78.966627 0.9069 BFGS: 23 16:06:58 -79.003893 0.9659 BFGS: 24 16:06:58 -79.040520 1.0228 BFGS: 25 16:06:58 -79.076630 1.0776 BFGS: 26 16:06:58 -79.112328 1.1306 BFGS: 27 16:06:58 -79.147648 1.1817 BFGS: 28 16:06:58 -79.182653 1.2304 BFGS: 29 16:06:58 -79.217494 1.2763 BFGS: 30 16:06:58 -79.252215 1.3204 BFGS: 31 16:06:58 -79.286846 1.3625 BFGS: 32 16:06:58 -79.321553 1.4019 BFGS: 33 16:06:58 -79.356414 1.4383 BFGS: 34 16:06:58 -79.391502 1.4715 BFGS: 35 16:06:58 -79.426870 1.5004 BFGS: 36 16:06:58 -79.462475 1.5268 BFGS: 37 16:06:58 -79.498311 1.5500 BFGS: 38 16:06:58 -79.534699 1.5689 BFGS: 39 16:06:58 -79.571846 1.5830 BFGS: 40 16:06:58 -79.609791 1.5935 BFGS: 41 16:06:58 -79.649047 1.6006 BFGS: 42 16:06:58 -79.689969 1.6043 BFGS: 43 16:06:58 -79.732765 1.6014 BFGS: 44 16:06:58 -79.777618 1.5909 BFGS: 45 16:06:58 -79.824694 1.5720 BFGS: 46 16:06:58 -79.874136 1.5431 BFGS: 47 16:06:58 -79.925125 1.5039 BFGS: 48 16:06:58 -79.974152 1.4589 BFGS: 49 16:06:58 -80.021588 1.4092 BFGS: 50 16:06:58 -80.067702 1.3552 BFGS: 51 16:06:58 -80.112682 1.2975 BFGS: 52 16:06:58 -80.156655 1.2365 BFGS: 53 16:06:58 -80.199682 1.1726 BFGS: 54 16:06:58 -80.241780 1.1065 BFGS: 55 16:06:58 -80.282944 1.0389 BFGS: 56 16:06:58 -80.323148 0.9702 BFGS: 57 16:06:58 -80.362332 0.8999 BFGS: 58 16:06:58 -80.400460 0.8289 BFGS: 59 16:06:58 -80.437464 0.7576 BFGS: 60 16:06:58 -80.473264 0.6859 BFGS: 61 16:06:58 -80.507794 0.6142 BFGS: 62 16:06:58 -80.540878 0.5402 BFGS: 63 16:06:58 -80.572243 0.4866 BFGS: 64 16:06:58 -80.601611 0.4635 BFGS: 65 16:06:58 -80.628702 0.4365 BFGS: 66 16:06:58 -80.653247 0.4042 BFGS: 67 16:06:58 -80.674834 0.3641 BFGS: 68 16:06:58 -80.693084 0.3556 BFGS: 69 16:06:58 -80.707688 0.3877 BFGS: 70 16:06:59 -80.716736 0.4072 BFGS: 71 16:06:59 -80.726344 0.4093 BFGS: 72 16:06:59 -80.739841 0.3916 BFGS: 73 16:06:59 -80.753736 0.3477 BFGS: 74 16:06:59 -80.765301 0.2826 BFGS: 75 16:06:59 -80.775896 0.2260 BFGS: 76 16:06:59 -80.786308 0.2219 BFGS: 77 16:06:59 -80.796546 0.2160 BFGS: 78 16:06:59 -80.806347 0.2056 BFGS: 79 16:06:59 -80.815398 0.1908 BFGS: 80 16:06:59 -80.823501 0.1700 BFGS: 81 16:06:59 -80.830606 0.1459 BFGS: 82 16:06:59 -80.836876 0.1244 BFGS: 83 16:06:59 -80.841420 0.0836 BFGS: 84 16:06:59 -80.844908 0.0454 BFGS: 85 16:06:59 -80.846274 0.0241 BFGS: 86 16:06:59 -80.846438 0.0116 BFGS: 87 16:06:59 -80.846455 0.0085 BFGS: 88 16:06:59 -80.846462 0.0050 BFGS: 89 16:06:59 -80.846466 0.0014 BFGS: 90 16:06:59 -80.846466 0.0005 BFGS: 91 16:06:59 -80.846466 0.0001 BFGS: 92 16:06:59 -80.846466 0.0000 BFGS: 93 16:06:59 -80.846466 0.0000 BFGS: 94 16:06:59 -80.846466 0.0000 BFGS: 95 16:06:59 -80.846466 0.0000 BFGS: 96 16:06:59 -80.846466 0.0000 Minimization converged after 96 steps. Maximum force component: 2.0060139293491368e-09 eV/Angstrom Maximum stress component: 7.128110337120425e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.19766345e-01 3.25190008e-35 5.00000000e-01] [2.80233655e-01 0.00000000e+00 5.00000000e-01] [2.19766345e-01 5.00000000e-01 5.00000000e-01] [7.80233655e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [7.35269066e-54 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 3.51776776e-37] [2.50000000e-01 7.50000000e-01 8.45684251e-37] [6.96227855e-38 7.73747411e-01 5.00000000e-01] [0.00000000e+00 2.26252589e-01 5.00000000e-01] [5.00000000e-01 2.73747411e-01 5.00000000e-01] [5.00000000e-01 7.26252589e-01 5.00000000e-01]] cellpar = Cell([[8.519727779041988, -6.97368158218212e-37, 0.0], [3.5771028836699427e-37, 5.9842158390806235, 0.0], [0.0, 0.0, 4.211970978351451]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.00601393e-09 1.64198936e-46 0.00000000e+00] [ 2.00601393e-09 -1.64198936e-46 0.00000000e+00] [-2.00601393e-09 1.64198936e-46 0.00000000e+00] [ 2.00601393e-09 -1.64198936e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.20055011e-31 -5.34768374e-31 0.00000000e+00] [-3.41294696e-31 4.42566930e-31 0.00000000e+00] [ 2.62534382e-31 2.21283465e-31 0.00000000e+00] [-1.31267191e-31 -2.21283465e-31 0.00000000e+00] [ 5.54365012e-47 9.27409693e-10 0.00000000e+00] [-5.54365012e-47 -9.27409693e-10 0.00000000e+00] [-6.56335954e-33 9.27409693e-10 0.00000000e+00] [ 6.56335954e-33 -9.27409693e-10 0.00000000e+00]] stress = [ 7.12811034e-10 4.03054820e-10 -3.91885104e-10 0.00000000e+00 0.00000000e+00 -2.41761695e-34] energy per atom = -2.8267586204637585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0