element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 15:59:21 -190.157294 1.182404 BFGS: 1 15:59:21 -190.245376 1.177879 BFGS: 2 15:59:21 -190.495668 1.162788 BFGS: 3 15:59:22 -190.731510 1.145370 BFGS: 4 15:59:22 -190.952669 1.125769 BFGS: 5 15:59:22 -191.159241 1.104142 BFGS: 6 15:59:22 -191.351635 1.080684 BFGS: 7 15:59:22 -191.530548 1.055607 BFGS: 8 15:59:22 -191.696908 1.029126 BFGS: 9 15:59:22 -191.851815 1.001469 BFGS: 10 15:59:22 -191.996468 0.972862 BFGS: 11 15:59:22 -192.132100 0.943497 BFGS: 12 15:59:22 -192.259917 0.913589 BFGS: 13 15:59:22 -192.381047 0.883307 BFGS: 14 15:59:22 -192.496500 0.852819 BFGS: 15 15:59:22 -192.607153 0.822259 BFGS: 16 15:59:22 -192.713735 0.791728 BFGS: 17 15:59:22 -192.816834 0.761299 BFGS: 18 15:59:22 -192.916907 0.731050 BFGS: 19 15:59:22 -193.014301 0.701034 BFGS: 20 15:59:22 -193.109266 0.671277 BFGS: 21 15:59:22 -193.201976 0.641818 BFGS: 22 15:59:23 -193.292549 0.612668 BFGS: 23 15:59:23 -193.381063 0.583822 BFGS: 24 15:59:23 -193.467569 0.555308 BFGS: 25 15:59:23 -193.552104 0.527119 BFGS: 26 15:59:23 -193.634698 0.499241 BFGS: 27 15:59:23 -193.715386 0.471664 BFGS: 28 15:59:23 -193.794204 0.444376 BFGS: 29 15:59:23 -193.871200 0.417393 BFGS: 30 15:59:23 -193.946419 0.390650 BFGS: 31 15:59:23 -194.019905 0.364095 BFGS: 32 15:59:23 -194.091710 0.354061 BFGS: 33 15:59:23 -194.161877 0.353282 BFGS: 34 15:59:23 -194.230453 0.351530 BFGS: 35 15:59:24 -194.297471 0.348723 BFGS: 36 15:59:24 -194.362956 0.344762 BFGS: 37 15:59:24 -194.426912 0.339505 BFGS: 38 15:59:24 -194.489325 0.332816 BFGS: 39 15:59:24 -194.550152 0.324512 BFGS: 40 15:59:24 -194.609323 0.314408 BFGS: 41 15:59:24 -194.666727 0.302276 BFGS: 42 15:59:24 -194.722220 0.287907 BFGS: 43 15:59:24 -194.775620 0.271047 BFGS: 44 15:59:24 -194.826699 0.251398 BFGS: 45 15:59:24 -194.875191 0.228586 BFGS: 46 15:59:24 -194.920778 0.202119 BFGS: 47 15:59:24 -194.963084 0.212538 BFGS: 48 15:59:24 -195.001679 0.223412 BFGS: 49 15:59:24 -195.036071 0.226158 BFGS: 50 15:59:24 -195.065439 0.209940 BFGS: 51 15:59:24 -195.078900 0.182671 BFGS: 52 15:59:25 -195.098993 0.115307 BFGS: 53 15:59:25 -195.105802 0.068910 BFGS: 54 15:59:25 -195.107679 0.049220 BFGS: 55 15:59:25 -195.108864 0.034429 BFGS: 56 15:59:25 -195.109851 0.019095 BFGS: 57 15:59:25 -195.110447 0.006449 BFGS: 58 15:59:25 -195.110597 0.006734 BFGS: 59 15:59:25 -195.110626 0.005347 BFGS: 60 15:59:25 -195.110645 0.003854 BFGS: 61 15:59:25 -195.110659 0.001801 BFGS: 62 15:59:25 -195.110664 0.002170 BFGS: 63 15:59:25 -195.110666 0.001578 BFGS: 64 15:59:25 -195.110667 0.000746 BFGS: 65 15:59:25 -195.110667 0.000296 BFGS: 66 15:59:25 -195.110668 0.000216 BFGS: 67 15:59:25 -195.110668 0.000192 BFGS: 68 15:59:25 -195.110668 0.000154 BFGS: 69 15:59:25 -195.110668 0.000075 BFGS: 70 15:59:25 -195.110668 0.000025 BFGS: 71 15:59:25 -195.110668 0.000008 BFGS: 72 15:59:26 -195.110668 0.000001 BFGS: 73 15:59:26 -195.110668 0.000000 BFGS: 74 15:59:26 -195.110668 0.000000 Minimization converged after 74 steps. Maximum force component: 3.6305020700656034e-09 eV/Angstrom Maximum stress component: 5.940755770363229e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.39191832 0.39191832 0.39191832] [0.60808168 0.60808168 0.39191832] [0.60808168 0.39191832 0.60808168] [0.39191832 0.60808168 0.60808168] [0.89191832 0.89191832 0.89191832] [0.10808168 0.10808168 0.89191832] [0.10808168 0.89191832 0.10808168] [0.89191832 0.10808168 0.10808168] [0.18805383 0.18805383 0.46299771] [0.81194617 0.81194617 0.46299771] [0.81194617 0.18805383 0.53700229] [0.18805383 0.81194617 0.53700229] [0.46299771 0.18805383 0.18805383] [0.46299771 0.81194617 0.81194617] [0.53700229 0.81194617 0.18805383] [0.53700229 0.18805383 0.81194617] [0.18805383 0.46299771 0.18805383] [0.81194617 0.46299771 0.81194617] [0.18805383 0.53700229 0.81194617] [0.81194617 0.53700229 0.18805383] [0.68805383 0.68805383 0.96299771] [0.31194617 0.31194617 0.96299771] [0.31194617 0.68805383 0.03700229] [0.68805383 0.31194617 0.03700229] [0.96299771 0.68805383 0.68805383] [0.96299771 0.31194617 0.31194617] [0.03700229 0.31194617 0.68805383] [0.03700229 0.68805383 0.31194617] [0.68805383 0.96299771 0.68805383] [0.31194617 0.96299771 0.31194617] [0.68805383 0.03700229 0.31194617] [0.31194617 0.03700229 0.68805383] [0.17142088 0.17142088 0.17142088] [0.82857912 0.82857912 0.17142088] [0.82857912 0.17142088 0.82857912] [0.17142088 0.82857912 0.82857912] [0.67142088 0.67142088 0.67142088] [0.32857912 0.32857912 0.67142088] [0.32857912 0.67142088 0.32857912] [0.67142088 0.32857912 0.32857912] [0.64436748 1. 1. ] [0.35563252 1. 1. ] [1. 0.64436748 1. ] [1. 0.35563252 1. ] [1. 1. 0.64436748] [1. 1. 0.35563252] [0.14436748 0.5 0.5 ] [0.85563252 0.5 0.5 ] [0.5 0.14436748 0.5 ] [0.5 0.85563252 0.5 ] [0.5 0.5 0.14436748] [0.5 0.5 0.85563252]] cellpar = Cell([[8.747083375519784, -3.571815531292858e-32, -8.743256726426759e-33], [-2.0633543031606531e-32, 8.747083375519784, -7.642740489824353e-18], [3.54509420029226e-33, -7.642740489824366e-18, 8.747083375519784]]) forces = [[ 1.10325602e-09 1.10325602e-09 1.10325602e-09] [-1.10325602e-09 -1.10325602e-09 1.10325602e-09] [-1.10325602e-09 1.10325602e-09 -1.10325602e-09] [ 1.10325602e-09 -1.10325602e-09 -1.10325602e-09] [ 1.10325602e-09 1.10325602e-09 1.10325602e-09] [-1.10325602e-09 -1.10325602e-09 1.10325602e-09] [-1.10325602e-09 1.10325602e-09 -1.10325602e-09] [ 1.10325602e-09 -1.10325602e-09 -1.10325602e-09] [-4.65752356e-10 -4.65752356e-10 5.58298513e-10] [ 4.65752356e-10 4.65752356e-10 5.58298513e-10] [ 4.65752356e-10 -4.65752356e-10 -5.58298513e-10] [-4.65752356e-10 4.65752356e-10 -5.58298513e-10] [ 5.58298513e-10 -4.65752356e-10 -4.65752356e-10] [ 5.58298513e-10 4.65752356e-10 4.65752356e-10] [-5.58298513e-10 4.65752356e-10 -4.65752356e-10] [-5.58298513e-10 -4.65752356e-10 4.65752356e-10] [-4.65752356e-10 5.58298513e-10 -4.65752356e-10] [ 4.65752356e-10 5.58298513e-10 4.65752356e-10] [-4.65752356e-10 -5.58298513e-10 4.65752356e-10] [ 4.65752356e-10 -5.58298513e-10 -4.65752356e-10] [-4.65752356e-10 -4.65752356e-10 5.58298513e-10] [ 4.65752356e-10 4.65752356e-10 5.58298513e-10] [ 4.65752356e-10 -4.65752356e-10 -5.58298513e-10] [-4.65752356e-10 4.65752356e-10 -5.58298513e-10] [ 5.58298513e-10 -4.65752356e-10 -4.65752356e-10] [ 5.58298513e-10 4.65752356e-10 4.65752356e-10] [-5.58298513e-10 4.65752356e-10 -4.65752356e-10] [-5.58298513e-10 -4.65752356e-10 4.65752356e-10] [-4.65752356e-10 5.58298513e-10 -4.65752356e-10] [ 4.65752356e-10 5.58298513e-10 4.65752356e-10] [-4.65752356e-10 -5.58298513e-10 4.65752356e-10] [ 4.65752356e-10 -5.58298513e-10 -4.65752356e-10] [-5.18953332e-10 -5.18953332e-10 -5.18953332e-10] [ 5.18953332e-10 5.18953332e-10 -5.18953332e-10] [ 5.18953332e-10 -5.18953332e-10 5.18953332e-10] [-5.18953332e-10 5.18953332e-10 5.18953332e-10] [-5.18953332e-10 -5.18953332e-10 -5.18953332e-10] [ 5.18953332e-10 5.18953332e-10 -5.18953332e-10] [ 5.18953332e-10 -5.18953332e-10 5.18953332e-10] [-5.18953332e-10 5.18953332e-10 5.18953332e-10] [ 3.63050207e-09 -1.48249229e-41 -3.62891381e-42] [-3.63050207e-09 1.57231852e-32 -3.59387089e-32] [ 6.73850791e-33 3.63050207e-09 -3.17211443e-27] [-3.59387089e-32 -3.63050207e-09 3.17214138e-27] [-3.59387089e-32 -3.17214138e-27 3.63050207e-09] [ 1.34770158e-32 3.17210994e-27 -3.63050207e-09] [ 3.63050207e-09 -2.24616931e-32 4.49233861e-33] [-3.63050207e-09 3.59387089e-32 -1.79693544e-32] [-8.56401128e-42 3.63050207e-09 -3.17210545e-27] [-3.59387089e-32 -3.63050207e-09 3.17215037e-27] [-1.34770158e-32 -3.17215486e-27 3.63050207e-09] [ 3.59387089e-32 3.17212342e-27 -3.63050207e-09]] stress = [ 5.94075577e-11 5.94075577e-11 5.94075577e-11 -2.42431140e-27 -6.44397606e-34 1.67641779e-50] energy per atom = -3.7521282235175124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0