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 17:13:03 -144.620635 0.551975 BFGS: 1 17:13:05 -144.665927 0.425467 BFGS: 2 17:13:06 -144.768108 0.303800 BFGS: 3 17:13:07 -144.777759 0.295507 BFGS: 4 17:13:08 -144.832521 0.235008 BFGS: 5 17:13:09 -144.847262 0.184508 BFGS: 6 17:13:10 -144.849548 0.176390 BFGS: 7 17:13:11 -144.861216 0.132843 BFGS: 8 17:13:12 -144.869285 0.101354 BFGS: 9 17:13:13 -144.874991 0.079939 BFGS: 10 17:13:14 -144.876796 0.075619 BFGS: 11 17:13:16 -144.877825 0.072957 BFGS: 12 17:13:17 -144.878740 0.067232 BFGS: 13 17:13:18 -144.879448 0.058596 BFGS: 14 17:13:19 -144.879952 0.060906 BFGS: 15 17:13:20 -144.880567 0.062513 BFGS: 16 17:13:21 -144.881490 0.049065 BFGS: 17 17:13:22 -144.882486 0.044784 BFGS: 18 17:13:23 -144.883067 0.047036 BFGS: 19 17:13:25 -144.883264 0.045988 BFGS: 20 17:13:26 -144.883382 0.044552 BFGS: 21 17:13:27 -144.883565 0.042497 BFGS: 22 17:13:28 -144.883800 0.040328 BFGS: 23 17:13:29 -144.884044 0.038400 BFGS: 24 17:13:30 -144.884270 0.036489 BFGS: 25 17:13:31 -144.884507 0.033555 BFGS: 26 17:13:32 -144.884756 0.028783 BFGS: 27 17:13:33 -144.884972 0.023515 BFGS: 28 17:13:35 -144.885144 0.022994 BFGS: 29 17:13:36 -144.885325 0.019787 BFGS: 30 17:13:37 -144.885564 0.017403 BFGS: 31 17:13:38 -144.885802 0.013768 BFGS: 32 17:13:40 -144.885927 0.010763 BFGS: 33 17:13:41 -144.885960 0.009417 BFGS: 34 17:13:42 -144.885970 0.008829 BFGS: 35 17:13:44 -144.885979 0.008523 BFGS: 36 17:13:45 -144.885988 0.008567 BFGS: 37 17:13:46 -144.885993 0.008738 BFGS: 38 17:13:47 -144.885998 0.008700 BFGS: 39 17:13:48 -144.886006 0.008102 BFGS: 40 17:13:49 -144.886018 0.006227 BFGS: 41 17:13:51 -144.886032 0.004036 BFGS: 42 17:13:52 -144.886040 0.001797 BFGS: 43 17:13:53 -144.886041 0.000306 BFGS: 44 17:13:55 -144.886041 0.000040 BFGS: 45 17:13:56 -144.886041 0.000003 BFGS: 46 17:13:57 -144.886041 0.000000 BFGS: 47 17:13:58 -144.886041 0.000000 BFGS: 48 17:13:59 -144.886041 0.000000 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.