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 18:13:55 -79.041312 1.1507 BFGS: 1 18:13:55 -79.101785 1.1081 BFGS: 2 18:13:55 -79.264092 0.9747 BFGS: 3 18:13:55 -79.398030 0.8360 BFGS: 4 18:13:55 -79.506454 0.6943 BFGS: 5 18:13:55 -79.592045 0.5519 BFGS: 6 18:13:55 -79.657396 0.4190 BFGS: 7 18:13:55 -79.705080 0.2943 BFGS: 8 18:13:55 -79.737748 0.2545 BFGS: 9 18:13:55 -79.758437 0.2101 BFGS: 10 18:13:55 -79.768944 0.1388 BFGS: 11 18:13:55 -79.778034 0.0906 BFGS: 12 18:13:55 -79.783237 0.0691 BFGS: 13 18:13:55 -79.784636 0.0599 BFGS: 14 18:13:55 -79.785198 0.0717 BFGS: 15 18:13:55 -79.785799 0.0795 BFGS: 16 18:13:55 -79.786347 0.0765 BFGS: 17 18:13:55 -79.786691 0.0655 BFGS: 18 18:13:55 -79.786954 0.0539 BFGS: 19 18:13:55 -79.787375 0.0443 BFGS: 20 18:13:55 -79.788154 0.0504 BFGS: 21 18:13:55 -79.789252 0.0454 BFGS: 22 18:13:55 -79.790181 0.0317 BFGS: 23 18:13:55 -79.790637 0.0345 BFGS: 24 18:13:55 -79.790886 0.0306 BFGS: 25 18:13:55 -79.791182 0.0214 BFGS: 26 18:13:55 -79.791526 0.0172 BFGS: 27 18:13:55 -79.791750 0.0173 BFGS: 28 18:13:55 -79.791827 0.0160 BFGS: 29 18:13:55 -79.791863 0.0141 BFGS: 30 18:13:55 -79.791915 0.0143 BFGS: 31 18:13:55 -79.791987 0.0147 BFGS: 32 18:13:55 -79.792043 0.0117 BFGS: 33 18:13:55 -79.792062 0.0082 BFGS: 34 18:13:55 -79.792066 0.0075 BFGS: 35 18:13:55 -79.792069 0.0079 BFGS: 36 18:13:55 -79.792077 0.0083 BFGS: 37 18:13:55 -79.792093 0.0080 BFGS: 38 18:13:55 -79.792120 0.0062 BFGS: 39 18:13:56 -79.792145 0.0040 BFGS: 40 18:13:56 -79.792156 0.0013 BFGS: 41 18:13:56 -79.792158 0.0003 BFGS: 42 18:13:56 -79.792158 0.0000 BFGS: 43 18:13:56 -79.792158 0.0000 BFGS: 44 18:13:56 -79.792158 0.0000 BFGS: 45 18:13:56 -79.792158 0.0000 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