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_SongMendelev_2021_AlSm__MO_722733117926_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 16:45:15 -79.041312 1.150745 BFGS: 1 16:45:15 -79.101785 1.108109 BFGS: 2 16:45:16 -79.264092 0.974706 BFGS: 3 16:45:16 -79.398030 0.836011 BFGS: 4 16:45:16 -79.506454 0.694335 BFGS: 5 16:45:16 -79.592045 0.551930 BFGS: 6 16:45:16 -79.657396 0.418997 BFGS: 7 16:45:16 -79.705080 0.294278 BFGS: 8 16:45:16 -79.737748 0.254535 BFGS: 9 16:45:17 -79.758437 0.210107 BFGS: 10 16:45:17 -79.768944 0.138840 BFGS: 11 16:45:17 -79.778034 0.090644 BFGS: 12 16:45:17 -79.783237 0.069131 BFGS: 13 16:45:17 -79.784636 0.059938 BFGS: 14 16:45:17 -79.785198 0.071711 BFGS: 15 16:45:17 -79.785799 0.079484 BFGS: 16 16:45:17 -79.786347 0.076453 BFGS: 17 16:45:17 -79.786691 0.065549 BFGS: 18 16:45:17 -79.786954 0.053935 BFGS: 19 16:45:18 -79.787375 0.044301 BFGS: 20 16:45:18 -79.788154 0.050369 BFGS: 21 16:45:18 -79.789252 0.045425 BFGS: 22 16:45:18 -79.790181 0.031741 BFGS: 23 16:45:18 -79.790637 0.034549 BFGS: 24 16:45:18 -79.790886 0.030630 BFGS: 25 16:45:18 -79.791182 0.021447 BFGS: 26 16:45:18 -79.791526 0.017151 BFGS: 27 16:45:18 -79.791750 0.017268 BFGS: 28 16:45:19 -79.791827 0.016018 BFGS: 29 16:45:19 -79.791863 0.014144 BFGS: 30 16:45:19 -79.791915 0.014323 BFGS: 31 16:45:19 -79.791987 0.014739 BFGS: 32 16:45:19 -79.792043 0.011692 BFGS: 33 16:45:19 -79.792062 0.008172 BFGS: 34 16:45:19 -79.792066 0.007501 BFGS: 35 16:45:19 -79.792069 0.007901 BFGS: 36 16:45:19 -79.792077 0.008254 BFGS: 37 16:45:19 -79.792093 0.007996 BFGS: 38 16:45:19 -79.792120 0.006220 BFGS: 39 16:45:19 -79.792145 0.004036 BFGS: 40 16:45:20 -79.792156 0.001343 BFGS: 41 16:45:20 -79.792158 0.000251 BFGS: 42 16:45:20 -79.792158 0.000024 BFGS: 43 16:45:20 -79.792158 0.000001 BFGS: 44 16:45:20 -79.792158 0.000000 BFGS: 45 16:45:20 -79.792158 0.000000 Minimization converged after 45 steps. Maximum force component: 1.0552676702401452e-09 eV/Angstrom Maximum stress component: 4.432131975596849e-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 2.71319586e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.10141214e-01] [0.00000000e+00 7.50000000e-01 3.89858786e-01] [5.00000000e-01 7.50000000e-01 1.10141214e-01] [5.00000000e-01 2.50000000e-01 8.89858786e-01] [8.16173174e-38 9.57127001e-01 1.98252425e-01] [4.86753958e-37 5.42872999e-01 1.98252425e-01] [0.00000000e+00 4.57127001e-01 8.01747575e-01] [0.00000000e+00 4.28729993e-02 8.01747575e-01] [5.00000000e-01 4.57127001e-01 6.98252425e-01] [5.00000000e-01 4.28729993e-02 6.98252425e-01] [5.00000000e-01 9.57127001e-01 3.01747575e-01] [5.00000000e-01 5.42872999e-01 3.01747575e-01] [0.00000000e+00 2.50000000e-01 3.85828591e-01] [0.00000000e+00 7.50000000e-01 6.14171409e-01] [5.00000000e-01 7.50000000e-01 8.85828591e-01] [5.00000000e-01 2.50000000e-01 1.14171409e-01]] cellpar = Cell([[4.511613874115059, -7.785040208326692e-37, 1.3558055357736743e-84], [-2.9486823949574173e-37, 6.568254704132628, -6.0791483936778575e-49], [-3.178826613704979e-100, 2.1208655718885798e-47, 13.999089219577973]]) forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 3.32076918e-111 -2.21556753e-058 -1.46241836e-010] [-3.32076918e-111 2.21556753e-058 1.46241836e-010] [ 3.32076918e-111 -2.21556753e-058 -1.46241836e-010] [-3.32076918e-111 2.21556753e-058 1.46241836e-010] [ 2.68790910e-047 -5.98737646e-010 7.59826005e-011] [-2.68790910e-047 5.98737646e-010 7.59826005e-011] [ 2.68790910e-047 -5.98737646e-010 -7.59826005e-011] [-2.68790910e-047 5.98737646e-010 -7.59826005e-011] [ 2.68790910e-047 -5.98737646e-010 7.59826005e-011] [-2.68790910e-047 5.98737646e-010 7.59826005e-011] [ 2.68790910e-047 -5.98737646e-010 -7.59826005e-011] [ 5.56099344e-032 5.98737646e-010 -7.59826005e-011] [-2.39623657e-110 1.59873320e-057 1.05526767e-009] [ 2.39623657e-110 -1.59873320e-057 -1.05526767e-009] [-2.39623657e-110 1.59873320e-057 1.05526767e-009] [ 2.39623657e-110 -1.59873320e-057 -1.05526767e-009]] stress = [ 4.43213198e-11 2.93510668e-11 1.03042725e-11 -1.57309708e-59 1.57540391e-82 -1.03986883e-34] energy per atom = -3.98960788349427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0