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_2006A_AlNiCo__MO_122703700223_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 09:07:59 -86.766494 2.309335 BFGS: 1 09:07:59 -86.857356 2.101311 BFGS: 2 09:07:59 -86.973194 1.813022 BFGS: 3 09:07:59 -87.069070 1.555498 BFGS: 4 09:07:59 -87.150019 1.327906 BFGS: 5 09:07:59 -87.219695 1.127270 BFGS: 6 09:07:59 -87.280206 0.940137 BFGS: 7 09:07:59 -87.332729 0.770472 BFGS: 8 09:07:59 -87.377901 0.615589 BFGS: 9 09:07:59 -87.415897 0.473168 BFGS: 10 09:07:59 -87.446625 0.341863 BFGS: 11 09:07:59 -87.470023 0.248212 BFGS: 12 09:07:59 -87.486149 0.236932 BFGS: 13 09:07:59 -87.495406 0.233106 BFGS: 14 09:07:59 -87.498928 0.224144 BFGS: 15 09:07:59 -87.502967 0.210999 BFGS: 16 09:07:59 -87.509567 0.175013 BFGS: 17 09:07:59 -87.516531 0.165322 BFGS: 18 09:07:59 -87.523030 0.174765 BFGS: 19 09:07:59 -87.528695 0.172446 BFGS: 20 09:07:59 -87.535060 0.133939 BFGS: 21 09:07:59 -87.539591 0.076648 BFGS: 22 09:07:59 -87.540983 0.070385 BFGS: 23 09:07:59 -87.541637 0.060205 BFGS: 24 09:07:59 -87.542167 0.054932 BFGS: 25 09:07:59 -87.542563 0.037131 BFGS: 26 09:07:59 -87.542934 0.031131 BFGS: 27 09:07:59 -87.543174 0.030844 BFGS: 28 09:07:59 -87.543353 0.033545 BFGS: 29 09:07:59 -87.543516 0.038699 BFGS: 30 09:07:59 -87.543998 0.044612 BFGS: 31 09:08:00 -87.545489 0.069151 BFGS: 32 09:08:00 -87.548830 0.107066 BFGS: 33 09:08:00 -87.554787 0.155660 BFGS: 34 09:08:00 -87.563638 0.196417 BFGS: 35 09:08:00 -87.574966 0.226215 BFGS: 36 09:08:00 -87.588569 0.250277 BFGS: 37 09:08:00 -87.604206 0.268123 BFGS: 38 09:08:00 -87.621597 0.275646 BFGS: 39 09:08:00 -87.640273 0.276894 BFGS: 40 09:08:00 -87.660468 0.284652 BFGS: 41 09:08:00 -87.681440 0.278597 BFGS: 42 09:08:00 -87.703537 0.268559 BFGS: 43 09:08:00 -87.725591 0.248511 BFGS: 44 09:08:00 -87.747373 0.233636 BFGS: 45 09:08:00 -87.768244 0.226548 BFGS: 46 09:08:00 -87.787909 0.203835 BFGS: 47 09:08:00 -87.806923 0.177742 BFGS: 48 09:08:00 -87.824711 0.153980 BFGS: 49 09:08:00 -87.840882 0.145471 BFGS: 50 09:08:00 -87.855957 0.169593 BFGS: 51 09:08:00 -87.868582 0.192650 BFGS: 52 09:08:00 -87.877930 0.218798 BFGS: 53 09:08:00 -87.884731 0.247202 BFGS: 54 09:08:00 -87.889670 0.277242 BFGS: 55 09:08:00 -87.894011 0.304737 BFGS: 56 09:08:00 -87.899287 0.329959 BFGS: 57 09:08:00 -87.906182 0.337368 BFGS: 58 09:08:00 -87.914523 0.347216 BFGS: 59 09:08:00 -87.922974 0.345212 BFGS: 60 09:08:00 -87.933642 0.354944 BFGS: 61 09:08:00 -87.949225 0.308205 BFGS: 62 09:08:00 -87.967114 0.270381 BFGS: 63 09:08:00 -87.982109 0.146356 BFGS: 64 09:08:00 -87.994014 0.113241 BFGS: 65 09:08:00 -87.998537 0.032548 BFGS: 66 09:08:00 -87.999243 0.012263 BFGS: 67 09:08:00 -87.999314 0.006909 BFGS: 68 09:08:00 -87.999328 0.001701 BFGS: 69 09:08:00 -87.999329 0.000247 BFGS: 70 09:08:00 -87.999329 0.000052 BFGS: 71 09:08:00 -87.999329 0.000020 BFGS: 72 09:08:00 -87.999329 0.000004 BFGS: 73 09:08:00 -87.999329 0.000000 BFGS: 74 09:08:00 -87.999329 0.000000 BFGS: 75 09:08:00 -87.999329 0.000000 Minimization converged after 75 steps. Maximum force component: 2.953074837073154e-10 eV/Angstrom Maximum stress component: 8.5778813418873e-11 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] [7.13934309e-01 3.59148864e-36 5.00000000e-01] [2.86065691e-01 0.00000000e+00 5.00000000e-01] [2.13934309e-01 5.00000000e-01 5.00000000e-01] [7.86065691e-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 1.44438980e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 7.69950593e-37] [1.42974953e-37 7.84960883e-01 5.00000000e-01] [0.00000000e+00 2.15039117e-01 5.00000000e-01] [5.00000000e-01 2.84960883e-01 5.00000000e-01] [5.00000000e-01 7.15039117e-01 5.00000000e-01]] cellpar = Cell([[8.093249559097995, 3.178519285901619e-36, 0.0], [-6.1988992139940636e-37, 6.3717497003580545, 0.0], [0.0, 0.0, 4.029737950666626]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.37779273e-10 -5.41110308e-47 0.00000000e+00] [ 1.37779273e-10 5.41110308e-47 0.00000000e+00] [-1.37779273e-10 -5.41110308e-47 0.00000000e+00] [ 1.37779273e-10 5.41110308e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.49635504e-30 -4.71227272e-31 0.00000000e+00] [-4.01138493e-68 4.12323863e-31 0.00000000e+00] [-1.99514005e-31 1.57075757e-31 0.00000000e+00] [ 1.49635504e-30 -6.11122869e-31 0.00000000e+00] [-2.87296491e-47 2.95307484e-10 0.00000000e+00] [ 4.98785014e-32 -2.95307484e-10 6.20879439e-33] [-2.87296491e-47 2.95307484e-10 0.00000000e+00] [ 2.87296491e-47 -2.95307484e-10 0.00000000e+00]] stress = [-7.35126923e-11 -8.57788134e-11 -2.95897806e-11 0.00000000e+00 0.00000000e+00 2.39022520e-34] energy per atom = -5.499958065987127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0