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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 01:30:07 -275.807471 15.1974 BFGS: 1 01:30:07 -278.110293 14.8623 BFGS: 2 01:30:07 -280.309945 14.4725 BFGS: 3 01:30:07 -282.431636 14.0577 BFGS: 4 01:30:07 -284.457876 13.5933 BFGS: 5 01:30:07 -286.322915 13.1368 BFGS: 6 01:30:07 -288.043231 12.6552 BFGS: 7 01:30:07 -289.634820 12.1767 BFGS: 8 01:30:07 -291.111893 11.6870 BFGS: 9 01:30:08 -292.479718 11.2018 BFGS: 10 01:30:08 -293.748257 10.7062 BFGS: 11 01:30:08 -294.923212 10.2023 BFGS: 12 01:30:08 -296.011187 9.6862 BFGS: 13 01:30:08 -297.017069 9.1730 BFGS: 14 01:30:08 -297.947828 8.6453 BFGS: 15 01:30:08 -298.805271 8.1197 BFGS: 16 01:30:08 -299.598243 7.5686 BFGS: 17 01:30:08 -300.328916 7.0331 BFGS: 18 01:30:08 -300.999915 6.4605 BFGS: 19 01:30:08 -301.613695 5.8776 BFGS: 20 01:30:08 -302.174023 5.2985 BFGS: 21 01:30:08 -302.683924 4.6822 BFGS: 22 01:30:08 -303.143308 4.0491 BFGS: 23 01:30:08 -303.552109 3.4060 BFGS: 24 01:30:08 -303.909347 2.7828 BFGS: 25 01:30:08 -304.216984 2.1291 BFGS: 26 01:30:08 -304.478885 2.3736 BFGS: 27 01:30:08 -304.700168 2.6384 BFGS: 28 01:30:08 -304.880220 2.8270 BFGS: 29 01:30:08 -305.017351 2.9204 BFGS: 30 01:30:08 -305.123231 2.9111 BFGS: 31 01:30:08 -305.208659 2.8030 BFGS: 32 01:30:08 -305.281773 2.5990 BFGS: 33 01:30:08 -305.347613 2.3042 BFGS: 34 01:30:08 -305.408824 1.9203 BFGS: 35 01:30:08 -305.465815 1.4441 BFGS: 36 01:30:08 -305.515929 1.0634 BFGS: 37 01:30:08 -305.550359 0.4939 BFGS: 38 01:30:08 -305.555770 0.2349 BFGS: 39 01:30:08 -305.557778 0.1161 BFGS: 40 01:30:08 -305.558182 0.1073 BFGS: 41 01:30:08 -305.558435 0.0795 BFGS: 42 01:30:08 -305.558880 0.0368 BFGS: 43 01:30:08 -305.558983 0.0192 BFGS: 44 01:30:08 -305.559000 0.0026 BFGS: 45 01:30:08 -305.559001 0.0003 BFGS: 46 01:30:08 -305.559001 0.0000 BFGS: 47 01:30:08 -305.559001 0.0000 BFGS: 48 01:30:08 -305.559001 0.0000 BFGS: 49 01:30:08 -305.559001 0.0000 Minimization converged after 49 steps. Maximum force component: 1.6315614777728978e-09 eV/Angstrom Maximum stress component: 3.3970749275426683e-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] [7.50933736e-01 0.00000000e+00 5.00000000e-01] [2.49066264e-01 0.00000000e+00 5.00000000e-01] [2.50933736e-01 5.00000000e-01 5.00000000e-01] [7.49066264e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.47176463e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.36155271e-36] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [4.70565082e-37 7.50699872e-01 5.00000000e-01] [0.00000000e+00 2.49300128e-01 5.00000000e-01] [5.00000000e-01 2.50699872e-01 5.00000000e-01] [5.00000000e-01 7.49300128e-01 5.00000000e-01]] cellpar = Cell([[6.7582403493377905, -5.8452566418527664e-37, 0.0], [-1.2811877883573162e-36, 6.76081641305975, 0.0], [0.0, 0.0, 3.378328443750466]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.63156148e-09 -1.41115069e-46 0.00000000e+00] [-1.63156148e-09 1.41115069e-46 0.00000000e+00] [ 1.63156148e-09 -1.41115069e-46 0.00000000e+00] [-1.63156148e-09 1.41115069e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.66413950e-31 5.76386806e-68 0.00000000e+00] [ 5.32975232e-68 -2.81250550e-31 0.00000000e+00] [-5.05339479e-67 2.66667188e-30 0.00000000e+00] [-2.66565580e-30 -4.04167456e-30 0.00000000e+00] [ 1.46694166e-46 -7.74103791e-10 0.00000000e+00] [-1.46694166e-46 7.74103791e-10 0.00000000e+00] [ 1.46694166e-46 -7.74103791e-10 0.00000000e+00] [-1.46694166e-46 7.74103791e-10 0.00000000e+00]] stress = [-3.39707493e-11 -2.09306826e-11 -2.31485621e-11 0.00000000e+00 0.00000000e+00 4.31626068e-33] energy per atom = -19.097437538586977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0