element(s): ['Al', 'Sm'] AFLOW prototype label: A4B_oI20_74_aeh_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4306', '1.4408432', '3.1034849', '0.61337969', '0.38619554', '0.96099577', '0.19838579'] model name: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Sm'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.61337969] [0. 0.96099577 0.19838579] [0. 0.25 0.38619554]] spacegroup = 74 cell = [[4.4306, 0, 0], [0, 6.3838, 0], [0, 0, 13.7503]] ========================================= Step Time Energy fmax BFGS: 0 18:14:04 -87.065426 0.3739 BFGS: 1 18:14:04 -87.081428 0.3588 BFGS: 2 18:14:04 -87.157590 0.2603 BFGS: 3 18:14:04 -87.163586 0.2398 BFGS: 4 18:14:04 -87.175560 0.1889 BFGS: 5 18:14:04 -87.188487 0.1370 BFGS: 6 18:14:04 -87.196963 0.1096 BFGS: 7 18:14:04 -87.200537 0.0959 BFGS: 8 18:14:04 -87.202458 0.0940 BFGS: 9 18:14:04 -87.203995 0.0612 BFGS: 10 18:14:04 -87.204834 0.0289 BFGS: 11 18:14:04 -87.205024 0.0241 BFGS: 12 18:14:04 -87.205057 0.0224 BFGS: 13 18:14:05 -87.205094 0.0203 BFGS: 14 18:14:05 -87.205175 0.0188 BFGS: 15 18:14:05 -87.205285 0.0194 BFGS: 16 18:14:05 -87.205378 0.0179 BFGS: 17 18:14:05 -87.205421 0.0154 BFGS: 18 18:14:05 -87.205442 0.0137 BFGS: 19 18:14:05 -87.205470 0.0116 BFGS: 20 18:14:05 -87.205516 0.0102 BFGS: 21 18:14:05 -87.205566 0.0070 BFGS: 22 18:14:05 -87.205598 0.0075 BFGS: 23 18:14:05 -87.205616 0.0073 BFGS: 24 18:14:05 -87.205635 0.0070 BFGS: 25 18:14:05 -87.205665 0.0064 BFGS: 26 18:14:05 -87.205698 0.0047 BFGS: 27 18:14:05 -87.205716 0.0023 BFGS: 28 18:14:05 -87.205719 0.0027 BFGS: 29 18:14:05 -87.205720 0.0027 BFGS: 30 18:14:05 -87.205720 0.0027 BFGS: 31 18:14:05 -87.205721 0.0025 BFGS: 32 18:14:05 -87.205722 0.0022 BFGS: 33 18:14:05 -87.205725 0.0017 BFGS: 34 18:14:05 -87.205729 0.0015 BFGS: 35 18:14:05 -87.205731 0.0007 BFGS: 36 18:14:05 -87.205731 0.0001 BFGS: 37 18:14:05 -87.205731 0.0000 BFGS: 38 18:14:05 -87.205731 0.0000 BFGS: 39 18:14:05 -87.205731 0.0000 BFGS: 40 18:14:05 -87.205731 0.0000 Minimization converged after 40 steps. Maximum force component: 6.016442166116204e-10 eV/Angstrom Maximum stress component: 5.5516024797336606e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.07741124e-01] [7.75803313e-37 7.50000000e-01 3.92258876e-01] [5.00000000e-01 7.50000000e-01 1.07741124e-01] [5.00000000e-01 2.50000000e-01 8.92258876e-01] [0.00000000e+00 9.60927602e-01 1.97134462e-01] [0.00000000e+00 5.39072398e-01 1.97134462e-01] [0.00000000e+00 4.60927602e-01 8.02865538e-01] [1.73237332e-36 3.90723984e-02 8.02865538e-01] [5.00000000e-01 4.60927602e-01 6.97134462e-01] [5.00000000e-01 3.90723984e-02 6.97134462e-01] [5.00000000e-01 9.60927602e-01 3.02865538e-01] [5.00000000e-01 5.39072398e-01 3.02865538e-01] [0.00000000e+00 2.50000000e-01 3.85249025e-01] [0.00000000e+00 7.50000000e-01 6.14750975e-01] [5.00000000e-01 7.50000000e-01 8.85249025e-01] [5.00000000e-01 2.50000000e-01 1.14750975e-01]] cellpar = Cell([[4.457887884920162, -5.048957706506378e-37, 8.188127924568402e-85], [-7.298269837370922e-39, 6.4294241476837835, 2.45039419583057e-49], [-7.30171114044328e-101, 2.2578149924715325e-47, 13.890997540483482]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.43423191e-33 -7.92487711e-32 3.57863696e-11] [-1.37369276e-32 3.96243856e-32 -3.57863696e-11] [-3.43423191e-33 5.81664503e-59 3.57863696e-11] [-1.37369276e-32 -5.81664503e-59 -3.57863696e-11] [ 4.52233847e-49 -3.98396234e-10 5.64981079e-10] [-3.43423191e-33 3.98396234e-10 5.64981079e-10] [ 4.52233847e-49 -3.98396234e-10 -5.64981079e-10] [ 6.86846381e-33 3.98396234e-10 -5.64981079e-10] [ 4.52233847e-49 -3.98396234e-10 5.64981079e-10] [ 1.71711595e-33 3.98396234e-10 5.64981079e-10] [ 4.52233847e-49 -3.98396234e-10 -5.64981079e-10] [-4.52233847e-49 3.98396234e-10 -5.64981079e-10] [ 6.86846381e-33 1.58497542e-31 6.01644217e-10] [-1.03026957e-32 -1.58497542e-31 -6.01644217e-10] [-8.99581211e-71 7.92487711e-32 6.01644217e-10] [-1.37369276e-32 -1.58497542e-31 -6.01644217e-10]] stress = [ 2.33947348e-13 -1.36413808e-11 5.55160248e-11 1.20049549e-58 -1.74748786e-82 1.07512571e-34] energy per atom = -4.360286573300867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0