element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_oC32_63_ceg_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1841', '0.58014954', '0.39852759', '0.22872689', '0.59074389', '0.66980269', '0.88664935', '0.8811133', '0.19726495', '0.20345628'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0. 0.22872689 0.25 ] [0.66980269 0. 0. ] [0.38664935 0.3811133 0.25 ] [0. 0.59074389 0.25 ] [0.69726495 0.70345628 0.25 ]] spacegroup = 63 cell = [[12.1841, 0, 0], [0, 7.0686, 0], [0, 0, 4.8557]] ========================================= Step Time Energy fmax BFGS: 0 16:52:17 -144.620635 0.5520 BFGS: 1 16:52:18 -144.665927 0.4255 BFGS: 2 16:52:18 -144.768108 0.3038 BFGS: 3 16:52:18 -144.777759 0.2955 BFGS: 4 16:52:18 -144.832521 0.2350 BFGS: 5 16:52:18 -144.847262 0.1845 BFGS: 6 16:52:18 -144.849548 0.1764 BFGS: 7 16:52:18 -144.861216 0.1328 BFGS: 8 16:52:19 -144.869285 0.1014 BFGS: 9 16:52:19 -144.874991 0.0799 BFGS: 10 16:52:19 -144.876796 0.0756 BFGS: 11 16:52:19 -144.877825 0.0730 BFGS: 12 16:52:19 -144.878740 0.0672 BFGS: 13 16:52:19 -144.879448 0.0586 BFGS: 14 16:52:19 -144.879952 0.0609 BFGS: 15 16:52:19 -144.880567 0.0625 BFGS: 16 16:52:19 -144.881490 0.0491 BFGS: 17 16:52:19 -144.882486 0.0448 BFGS: 18 16:52:19 -144.883067 0.0470 BFGS: 19 16:52:19 -144.883264 0.0460 BFGS: 20 16:52:20 -144.883382 0.0446 BFGS: 21 16:52:20 -144.883565 0.0425 BFGS: 22 16:52:20 -144.883800 0.0403 BFGS: 23 16:52:20 -144.884044 0.0384 BFGS: 24 16:52:20 -144.884270 0.0365 BFGS: 25 16:52:20 -144.884507 0.0336 BFGS: 26 16:52:20 -144.884756 0.0288 BFGS: 27 16:52:20 -144.884972 0.0235 BFGS: 28 16:52:21 -144.885144 0.0230 BFGS: 29 16:52:21 -144.885325 0.0198 BFGS: 30 16:52:21 -144.885564 0.0174 BFGS: 31 16:52:21 -144.885802 0.0138 BFGS: 32 16:52:21 -144.885927 0.0108 BFGS: 33 16:52:21 -144.885960 0.0094 BFGS: 34 16:52:21 -144.885970 0.0088 BFGS: 35 16:52:21 -144.885979 0.0085 BFGS: 36 16:52:22 -144.885988 0.0086 BFGS: 37 16:52:22 -144.885993 0.0087 BFGS: 38 16:52:22 -144.885998 0.0087 BFGS: 39 16:52:22 -144.886006 0.0081 BFGS: 40 16:52:23 -144.886018 0.0062 BFGS: 41 16:52:23 -144.886032 0.0040 BFGS: 42 16:52:23 -144.886040 0.0018 BFGS: 43 16:52:23 -144.886041 0.0003 BFGS: 44 16:52:24 -144.886041 0.0000 BFGS: 45 16:52:24 -144.886041 0.0000 BFGS: 46 16:52:24 -144.886041 0.0000 BFGS: 47 16:52:24 -144.886041 0.0000 BFGS: 48 16:52:24 -144.886041 0.0000 Minimization converged after 48 steps. Maximum force component: 7.135096403764721e-09 eV/Angstrom Maximum stress component: 4.016695971524472e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.34669464e-01 2.50000000e-01] [0.00000000e+00 7.65330536e-01 7.50000000e-01] [5.00000000e-01 7.34669464e-01 2.50000000e-01] [5.00000000e-01 2.65330536e-01 7.50000000e-01] [6.66666667e-01 1.00000000e+00 0.00000000e+00] [3.33333333e-01 1.00000000e+00 5.00000000e-01] [1.66666667e-01 5.00000000e-01 0.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 1.00000000e+00 0.00000000e+00] [6.66666667e-01 1.00000000e+00 5.00000000e-01] [8.33333333e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [3.82665268e-01 3.82665268e-01 2.50000000e-01] [6.17334732e-01 6.17334732e-01 7.50000000e-01] [6.17334732e-01 3.82665268e-01 2.50000000e-01] [3.82665268e-01 6.17334732e-01 7.50000000e-01] [8.82665268e-01 8.82665268e-01 2.50000000e-01] [1.17334732e-01 1.17334732e-01 7.50000000e-01] [1.17334732e-01 8.82665268e-01 2.50000000e-01] [8.82665268e-01 1.17334732e-01 7.50000000e-01] [0.00000000e+00 5.99812219e-01 2.50000000e-01] [7.83155892e-37 4.00187781e-01 7.50000000e-01] [5.00000000e-01 9.98122189e-02 2.50000000e-01] [5.00000000e-01 9.00187781e-01 7.50000000e-01] [7.00093891e-01 7.00093891e-01 2.50000000e-01] [2.99906109e-01 2.99906109e-01 7.50000000e-01] [2.99906109e-01 7.00093891e-01 2.50000000e-01] [7.00093891e-01 2.99906109e-01 7.50000000e-01] [2.00093891e-01 2.00093891e-01 2.50000000e-01] [7.99906109e-01 7.99906109e-01 7.50000000e-01] [7.99906109e-01 2.00093891e-01 2.50000000e-01] [2.00093891e-01 7.99906109e-01 7.50000000e-01]] cellpar = Cell([[12.10530775624836, -5.6170546707596325e-37, 0.0], [1.044192423268776e-36, 6.989002690273418, 0.0], [0.0, 0.0, 4.862632273422272]]) forces = [[-7.46047190e-32 -1.39345105e-09 -7.49207128e-33] [ 7.46047190e-32 1.39345105e-09 -7.49207128e-33] [-2.08188649e-46 -1.39345105e-09 -1.49841426e-32] [ 2.08188649e-46 1.39345105e-09 -5.61905346e-33] [-4.44157686e-09 2.15365273e-32 0.00000000e+00] [ 4.44157686e-09 4.30730546e-32 -5.99365703e-32] [-4.44157686e-09 2.06096206e-46 0.00000000e+00] [ 4.44157686e-09 -3.23047910e-32 -2.99682851e-32] [ 4.44157686e-09 6.46095819e-32 5.99365703e-32] [-4.44157686e-09 4.30730546e-32 0.00000000e+00] [ 4.44157686e-09 -4.30730546e-32 2.99682851e-32] [-4.44157686e-09 6.46095819e-32 0.00000000e+00] [-2.66776518e-09 6.48449388e-09 2.99682851e-32] [ 2.66776518e-09 -6.48449388e-09 -2.99682851e-32] [ 2.66776518e-09 6.48449388e-09 3.18413030e-32] [-2.66776518e-09 -6.48449388e-09 -2.99682851e-32] [-2.66776518e-09 6.48449388e-09 2.99682851e-32] [ 2.66776518e-09 -6.48449388e-09 -2.99682851e-32] [ 2.66776518e-09 6.48449388e-09 2.99682851e-32] [-2.66776518e-09 -6.48449388e-09 -2.99682851e-32] [-5.96837752e-31 -6.42032304e-09 -5.99365703e-32] [ 1.19367550e-30 6.42032304e-09 5.99365703e-32] [-5.96837752e-31 -6.42032304e-09 -4.49524277e-32] [ 1.19367550e-30 6.42032304e-09 5.99365703e-32] [-7.13509640e-09 -5.31320282e-09 -1.49841426e-32] [ 7.13509640e-09 5.31320282e-09 0.00000000e+00] [ 7.13509640e-09 -5.31320282e-09 -2.99682851e-32] [-7.13509640e-09 5.31320282e-09 2.99682851e-32] [-7.13509640e-09 -5.31320282e-09 0.00000000e+00] [ 7.13509640e-09 5.31320282e-09 0.00000000e+00] [ 7.13509640e-09 -5.31320282e-09 -2.99682851e-32] [-7.13509640e-09 5.31320282e-09 2.99682851e-32]] stress = [ 4.01669597e-10 -2.60991711e-10 -5.16102669e-11 0.00000000e+00 0.00000000e+00 -7.30093017e-47] energy per atom = -4.527688782943914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.