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 10:14:52 -77.113453 2.244068 BFGS: 1 10:14:54 -77.264148 2.122084 BFGS: 2 10:14:54 -77.472598 1.944066 BFGS: 3 10:14:55 -77.653378 1.779892 BFGS: 4 10:14:55 -77.810178 1.629376 BFGS: 5 10:14:55 -77.946336 1.493021 BFGS: 6 10:14:55 -78.064522 1.364442 BFGS: 7 10:14:55 -78.167094 1.251693 BFGS: 8 10:14:55 -78.256933 1.155448 BFGS: 9 10:14:55 -78.336493 1.071423 BFGS: 10 10:14:55 -78.407555 0.997542 BFGS: 11 10:14:55 -78.471633 0.932852 BFGS: 12 10:14:55 -78.529989 0.876508 BFGS: 13 10:14:55 -78.583584 0.827216 BFGS: 14 10:14:55 -78.633375 0.786568 BFGS: 15 10:14:55 -78.680204 0.754233 BFGS: 16 10:14:55 -78.724775 0.729723 BFGS: 17 10:14:56 -78.767642 0.711822 BFGS: 18 10:14:56 -78.809181 0.697523 BFGS: 19 10:14:56 -78.849729 0.714768 BFGS: 20 10:14:56 -78.889535 0.780578 BFGS: 21 10:14:56 -78.928588 0.845088 BFGS: 22 10:14:56 -78.966627 0.906947 BFGS: 23 10:14:56 -79.003893 0.965883 BFGS: 24 10:14:56 -79.040520 1.022754 BFGS: 25 10:14:56 -79.076630 1.077634 BFGS: 26 10:14:56 -79.112328 1.130586 BFGS: 27 10:14:56 -79.147648 1.181725 BFGS: 28 10:14:56 -79.182653 1.230409 BFGS: 29 10:14:57 -79.217494 1.276268 BFGS: 30 10:14:57 -79.252215 1.320378 BFGS: 31 10:14:57 -79.286846 1.362522 BFGS: 32 10:14:57 -79.321553 1.401858 BFGS: 33 10:14:57 -79.356414 1.438348 BFGS: 34 10:14:57 -79.391502 1.471544 BFGS: 35 10:14:57 -79.426870 1.500357 BFGS: 36 10:14:57 -79.462475 1.526779 BFGS: 37 10:14:57 -79.498311 1.550009 BFGS: 38 10:14:57 -79.534699 1.568890 BFGS: 39 10:14:57 -79.571846 1.582975 BFGS: 40 10:14:57 -79.609791 1.593467 BFGS: 41 10:14:57 -79.649047 1.600561 BFGS: 42 10:14:57 -79.689969 1.604334 BFGS: 43 10:14:58 -79.732765 1.601351 BFGS: 44 10:14:58 -79.777618 1.590888 BFGS: 45 10:14:58 -79.824694 1.572021 BFGS: 46 10:14:58 -79.874136 1.543077 BFGS: 47 10:14:58 -79.925125 1.503880 BFGS: 48 10:14:58 -79.974152 1.458895 BFGS: 49 10:14:58 -80.021588 1.409168 BFGS: 50 10:14:58 -80.067702 1.355205 BFGS: 51 10:14:58 -80.112682 1.297496 BFGS: 52 10:14:58 -80.156655 1.236477 BFGS: 53 10:14:58 -80.199682 1.172556 BFGS: 54 10:14:58 -80.241780 1.106520 BFGS: 55 10:14:58 -80.282944 1.038935 BFGS: 56 10:14:58 -80.323148 0.970175 BFGS: 57 10:14:58 -80.362332 0.899853 BFGS: 58 10:14:58 -80.400460 0.828944 BFGS: 59 10:14:59 -80.437464 0.757641 BFGS: 60 10:14:59 -80.473264 0.685883 BFGS: 61 10:14:59 -80.507794 0.614221 BFGS: 62 10:14:59 -80.540878 0.540188 BFGS: 63 10:14:59 -80.572243 0.486630 BFGS: 64 10:14:59 -80.601611 0.463502 BFGS: 65 10:14:59 -80.628702 0.436549 BFGS: 66 10:14:59 -80.653247 0.404210 BFGS: 67 10:14:59 -80.674834 0.364079 BFGS: 68 10:14:59 -80.693084 0.355599 BFGS: 69 10:14:59 -80.707688 0.387688 BFGS: 70 10:14:59 -80.716736 0.407246 BFGS: 71 10:14:59 -80.726344 0.409331 BFGS: 72 10:14:59 -80.739841 0.391554 BFGS: 73 10:14:59 -80.753736 0.347708 BFGS: 74 10:14:59 -80.765301 0.282580 BFGS: 75 10:14:59 -80.775896 0.226028 BFGS: 76 10:14:59 -80.786308 0.221868 BFGS: 77 10:14:59 -80.796546 0.215994 BFGS: 78 10:14:59 -80.806347 0.205644 BFGS: 79 10:14:59 -80.815398 0.190777 BFGS: 80 10:14:59 -80.823501 0.169995 BFGS: 81 10:14:59 -80.830606 0.145894 BFGS: 82 10:14:59 -80.836876 0.124410 BFGS: 83 10:14:59 -80.841420 0.083635 BFGS: 84 10:14:59 -80.844908 0.045368 BFGS: 85 10:14:59 -80.846274 0.024126 BFGS: 86 10:14:59 -80.846438 0.011623 BFGS: 87 10:14:59 -80.846455 0.008534 BFGS: 88 10:14:59 -80.846462 0.004958 BFGS: 89 10:14:59 -80.846466 0.001393 BFGS: 90 10:14:59 -80.846466 0.000506 BFGS: 91 10:14:59 -80.846466 0.000117 BFGS: 92 10:14:59 -80.846466 0.000036 BFGS: 93 10:14:59 -80.846466 0.000006 BFGS: 94 10:14:59 -80.846466 0.000001 BFGS: 95 10:14:59 -80.846466 0.000000 BFGS: 96 10:14:59 -80.846466 0.000000 Minimization converged after 96 steps. Maximum force component: 2.006017635775579e-09 eV/Angstrom Maximum stress component: 7.128109551277982e-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 0.00000000e+00 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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 3.13526563e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 4.62851102e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.73747411e-01 5.00000000e-01] [5.13635930e-37 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, -1.8112016146732596e-37, 0.0], [-2.061125405244069e-37, 5.984215839080623, 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] [-2.00601764e-09 4.26457567e-47 0.00000000e+00] [ 2.00601764e-09 3.68805775e-32 0.00000000e+00] [-2.00601764e-09 4.26457567e-47 0.00000000e+00] [ 2.00601764e-09 7.37611551e-32 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.10027505e-31 -1.62274541e-30 -2.59582753e-32] [ 4.20055011e-31 1.32770079e-30 0.00000000e+00] [ 8.40110021e-31 1.18017848e-30 0.00000000e+00] [ 5.25068763e-32 -1.69650657e-30 0.00000000e+00] [ 1.05013753e-31 9.27410571e-10 0.00000000e+00] [ 3.19425225e-47 -9.27410571e-10 0.00000000e+00] [ 5.25068763e-32 9.27410571e-10 0.00000000e+00] [ 3.19425225e-47 -9.27410571e-10 0.00000000e+00]] stress = [ 7.12810955e-10 4.03054477e-10 -3.91885276e-10 0.00000000e+00 0.00000000e+00 1.77021829e-47] energy per atom = -2.826758620463761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0