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 12:25:29 -77.113453 2.244068 BFGS: 1 12:25:29 -77.264148 2.122084 BFGS: 2 12:25:29 -77.472598 1.944066 BFGS: 3 12:25:29 -77.653378 1.779892 BFGS: 4 12:25:29 -77.810178 1.629376 BFGS: 5 12:25:29 -77.946336 1.493021 BFGS: 6 12:25:30 -78.064522 1.364442 BFGS: 7 12:25:30 -78.167094 1.251693 BFGS: 8 12:25:30 -78.256933 1.155448 BFGS: 9 12:25:30 -78.336493 1.071423 BFGS: 10 12:25:30 -78.407555 0.997542 BFGS: 11 12:25:30 -78.471633 0.932852 BFGS: 12 12:25:30 -78.529989 0.876508 BFGS: 13 12:25:30 -78.583584 0.827216 BFGS: 14 12:25:30 -78.633375 0.786568 BFGS: 15 12:25:30 -78.680204 0.754233 BFGS: 16 12:25:30 -78.724775 0.729723 BFGS: 17 12:25:30 -78.767642 0.711822 BFGS: 18 12:25:30 -78.809181 0.697523 BFGS: 19 12:25:30 -78.849729 0.714768 BFGS: 20 12:25:31 -78.889535 0.780578 BFGS: 21 12:25:31 -78.928588 0.845088 BFGS: 22 12:25:31 -78.966627 0.906947 BFGS: 23 12:25:31 -79.003893 0.965883 BFGS: 24 12:25:31 -79.040520 1.022754 BFGS: 25 12:25:31 -79.076630 1.077634 BFGS: 26 12:25:31 -79.112328 1.130586 BFGS: 27 12:25:31 -79.147648 1.181725 BFGS: 28 12:25:31 -79.182653 1.230409 BFGS: 29 12:25:31 -79.217494 1.276268 BFGS: 30 12:25:31 -79.252215 1.320378 BFGS: 31 12:25:31 -79.286846 1.362522 BFGS: 32 12:25:31 -79.321553 1.401858 BFGS: 33 12:25:32 -79.356414 1.438348 BFGS: 34 12:25:32 -79.391502 1.471544 BFGS: 35 12:25:32 -79.426870 1.500357 BFGS: 36 12:25:32 -79.462475 1.526779 BFGS: 37 12:25:32 -79.498311 1.550009 BFGS: 38 12:25:32 -79.534699 1.568890 BFGS: 39 12:25:32 -79.571846 1.582975 BFGS: 40 12:25:32 -79.609791 1.593467 BFGS: 41 12:25:32 -79.649047 1.600561 BFGS: 42 12:25:32 -79.689969 1.604334 BFGS: 43 12:25:32 -79.732765 1.601351 BFGS: 44 12:25:32 -79.777618 1.590888 BFGS: 45 12:25:33 -79.824694 1.572021 BFGS: 46 12:25:33 -79.874136 1.543077 BFGS: 47 12:25:33 -79.925125 1.503880 BFGS: 48 12:25:33 -79.974152 1.458895 BFGS: 49 12:25:33 -80.021588 1.409168 BFGS: 50 12:25:33 -80.067702 1.355205 BFGS: 51 12:25:33 -80.112682 1.297496 BFGS: 52 12:25:33 -80.156655 1.236477 BFGS: 53 12:25:33 -80.199682 1.172556 BFGS: 54 12:25:33 -80.241780 1.106520 BFGS: 55 12:25:33 -80.282944 1.038935 BFGS: 56 12:25:34 -80.323148 0.970175 BFGS: 57 12:25:34 -80.362332 0.899853 BFGS: 58 12:25:34 -80.400460 0.828944 BFGS: 59 12:25:34 -80.437464 0.757641 BFGS: 60 12:25:34 -80.473264 0.685883 BFGS: 61 12:25:34 -80.507794 0.614221 BFGS: 62 12:25:34 -80.540878 0.540188 BFGS: 63 12:25:34 -80.572243 0.486630 BFGS: 64 12:25:34 -80.601611 0.463502 BFGS: 65 12:25:34 -80.628702 0.436549 BFGS: 66 12:25:34 -80.653247 0.404210 BFGS: 67 12:25:34 -80.674834 0.364079 BFGS: 68 12:25:35 -80.693084 0.355599 BFGS: 69 12:25:35 -80.707688 0.387688 BFGS: 70 12:25:35 -80.716736 0.407246 BFGS: 71 12:25:35 -80.726344 0.409331 BFGS: 72 12:25:35 -80.739841 0.391554 BFGS: 73 12:25:35 -80.753736 0.347708 BFGS: 74 12:25:35 -80.765301 0.282580 BFGS: 75 12:25:35 -80.775896 0.226028 BFGS: 76 12:25:35 -80.786308 0.221868 BFGS: 77 12:25:36 -80.796546 0.215994 BFGS: 78 12:25:36 -80.806347 0.205644 BFGS: 79 12:25:36 -80.815398 0.190777 BFGS: 80 12:25:36 -80.823501 0.169995 BFGS: 81 12:25:36 -80.830606 0.145894 BFGS: 82 12:25:36 -80.836876 0.124410 BFGS: 83 12:25:36 -80.841420 0.083635 BFGS: 84 12:25:36 -80.844908 0.045368 BFGS: 85 12:25:36 -80.846274 0.024126 BFGS: 86 12:25:37 -80.846438 0.011623 BFGS: 87 12:25:37 -80.846455 0.008534 BFGS: 88 12:25:37 -80.846462 0.004958 BFGS: 89 12:25:37 -80.846466 0.001393 BFGS: 90 12:25:37 -80.846466 0.000506 BFGS: 91 12:25:37 -80.846466 0.000117 BFGS: 92 12:25:37 -80.846466 0.000036 BFGS: 93 12:25:37 -80.846466 0.000006 BFGS: 94 12:25:37 -80.846466 0.000001 BFGS: 95 12:25:37 -80.846466 0.000000 BFGS: 96 12:25:38 -80.846466 0.000000 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