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 12:36:33 -190.157294 1.182404 BFGS: 1 12:36:33 -190.245376 1.177879 BFGS: 2 12:36:34 -190.495668 1.162788 BFGS: 3 12:36:34 -190.731510 1.145370 BFGS: 4 12:36:34 -190.952669 1.125769 BFGS: 5 12:36:35 -191.159241 1.104142 BFGS: 6 12:36:35 -191.351635 1.080684 BFGS: 7 12:36:35 -191.530548 1.055607 BFGS: 8 12:36:36 -191.696908 1.029126 BFGS: 9 12:36:36 -191.851815 1.001469 BFGS: 10 12:36:36 -191.996468 0.972862 BFGS: 11 12:36:36 -192.132100 0.943497 BFGS: 12 12:36:37 -192.259917 0.913589 BFGS: 13 12:36:37 -192.381047 0.883307 BFGS: 14 12:36:37 -192.496500 0.852819 BFGS: 15 12:36:38 -192.607153 0.822259 BFGS: 16 12:36:38 -192.713735 0.791728 BFGS: 17 12:36:38 -192.816834 0.761299 BFGS: 18 12:36:39 -192.916907 0.731050 BFGS: 19 12:36:39 -193.014301 0.701034 BFGS: 20 12:36:39 -193.109266 0.671277 BFGS: 21 12:36:40 -193.201976 0.641818 BFGS: 22 12:36:40 -193.292549 0.612668 BFGS: 23 12:36:40 -193.381063 0.583822 BFGS: 24 12:36:40 -193.467569 0.555308 BFGS: 25 12:36:41 -193.552104 0.527119 BFGS: 26 12:36:41 -193.634698 0.499241 BFGS: 27 12:36:41 -193.715386 0.471664 BFGS: 28 12:36:41 -193.794204 0.444376 BFGS: 29 12:36:42 -193.871200 0.417393 BFGS: 30 12:36:42 -193.946419 0.390650 BFGS: 31 12:36:42 -194.019905 0.364095 BFGS: 32 12:36:42 -194.091710 0.354061 BFGS: 33 12:36:43 -194.161877 0.353282 BFGS: 34 12:36:43 -194.230453 0.351530 BFGS: 35 12:36:43 -194.297471 0.348723 BFGS: 36 12:36:44 -194.362956 0.344762 BFGS: 37 12:36:44 -194.426912 0.339505 BFGS: 38 12:36:44 -194.489325 0.332816 BFGS: 39 12:36:44 -194.550152 0.324512 BFGS: 40 12:36:45 -194.609323 0.314408 BFGS: 41 12:36:45 -194.666727 0.302276 BFGS: 42 12:36:45 -194.722220 0.287907 BFGS: 43 12:36:46 -194.775620 0.271047 BFGS: 44 12:36:46 -194.826699 0.251398 BFGS: 45 12:36:46 -194.875191 0.228586 BFGS: 46 12:36:46 -194.920778 0.202119 BFGS: 47 12:36:47 -194.963084 0.212538 BFGS: 48 12:36:47 -195.001679 0.223412 BFGS: 49 12:36:47 -195.036071 0.226158 BFGS: 50 12:36:48 -195.065439 0.209940 BFGS: 51 12:36:48 -195.078900 0.182671 BFGS: 52 12:36:48 -195.098993 0.115307 BFGS: 53 12:36:48 -195.105802 0.068910 BFGS: 54 12:36:49 -195.107679 0.049220 BFGS: 55 12:36:49 -195.108864 0.034429 BFGS: 56 12:36:49 -195.109851 0.019095 BFGS: 57 12:36:49 -195.110447 0.006449 BFGS: 58 12:36:50 -195.110597 0.006734 BFGS: 59 12:36:50 -195.110626 0.005347 BFGS: 60 12:36:50 -195.110645 0.003854 BFGS: 61 12:36:51 -195.110659 0.001801 BFGS: 62 12:36:51 -195.110664 0.002170 BFGS: 63 12:36:51 -195.110666 0.001578 BFGS: 64 12:36:51 -195.110667 0.000746 BFGS: 65 12:36:52 -195.110667 0.000296 BFGS: 66 12:36:52 -195.110668 0.000216 BFGS: 67 12:36:52 -195.110668 0.000192 BFGS: 68 12:36:53 -195.110668 0.000154 BFGS: 69 12:36:53 -195.110668 0.000075 BFGS: 70 12:36:53 -195.110668 0.000025 BFGS: 71 12:36:53 -195.110668 0.000008 BFGS: 72 12:36:54 -195.110668 0.000001 BFGS: 73 12:36:54 -195.110668 0.000000 BFGS: 74 12:36:54 -195.110668 0.000000 Minimization converged after 74 steps. Maximum force component: 3.630497615960637e-09 eV/Angstrom Maximum stress component: 5.940816375541172e-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 = [[3.91918320e-01 3.91918320e-01 3.91918320e-01] [6.08081680e-01 6.08081680e-01 3.91918320e-01] [6.08081680e-01 3.91918320e-01 6.08081680e-01] [3.91918320e-01 6.08081680e-01 6.08081680e-01] [8.91918320e-01 8.91918320e-01 8.91918320e-01] [1.08081680e-01 1.08081680e-01 8.91918320e-01] [1.08081680e-01 8.91918320e-01 1.08081680e-01] [8.91918320e-01 1.08081680e-01 1.08081680e-01] [1.88053830e-01 1.88053830e-01 4.62997712e-01] [8.11946170e-01 8.11946170e-01 4.62997712e-01] [8.11946170e-01 1.88053830e-01 5.37002288e-01] [1.88053830e-01 8.11946170e-01 5.37002288e-01] [4.62997712e-01 1.88053830e-01 1.88053830e-01] [4.62997712e-01 8.11946170e-01 8.11946170e-01] [5.37002288e-01 8.11946170e-01 1.88053830e-01] [5.37002288e-01 1.88053830e-01 8.11946170e-01] [1.88053830e-01 4.62997712e-01 1.88053830e-01] [8.11946170e-01 4.62997712e-01 8.11946170e-01] [1.88053830e-01 5.37002288e-01 8.11946170e-01] [8.11946170e-01 5.37002288e-01 1.88053830e-01] [6.88053830e-01 6.88053830e-01 9.62997712e-01] [3.11946170e-01 3.11946170e-01 9.62997712e-01] [3.11946170e-01 6.88053830e-01 3.70022881e-02] [6.88053830e-01 3.11946170e-01 3.70022881e-02] [9.62997712e-01 6.88053830e-01 6.88053830e-01] [9.62997712e-01 3.11946170e-01 3.11946170e-01] [3.70022881e-02 3.11946170e-01 6.88053830e-01] [3.70022881e-02 6.88053830e-01 3.11946170e-01] [6.88053830e-01 9.62997712e-01 6.88053830e-01] [3.11946170e-01 9.62997712e-01 3.11946170e-01] [6.88053830e-01 3.70022881e-02 3.11946170e-01] [3.11946170e-01 3.70022881e-02 6.88053830e-01] [1.71420884e-01 1.71420884e-01 1.71420884e-01] [8.28579116e-01 8.28579116e-01 1.71420884e-01] [8.28579116e-01 1.71420884e-01 8.28579116e-01] [1.71420884e-01 8.28579116e-01 8.28579116e-01] [6.71420884e-01 6.71420884e-01 6.71420884e-01] [3.28579116e-01 3.28579116e-01 6.71420884e-01] [3.28579116e-01 6.71420884e-01 3.28579116e-01] [6.71420884e-01 3.28579116e-01 3.28579116e-01] [6.44367478e-01 4.84686556e-17 4.84686556e-17] [3.55632522e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.44367478e-01 4.84686556e-17] [4.84686556e-17 3.55632522e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.44367478e-01] [4.84686556e-17 4.84686556e-17 3.55632522e-01] [1.44367478e-01 5.00000000e-01 5.00000000e-01] [8.55632522e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.44367478e-01 5.00000000e-01] [5.00000000e-01 8.55632522e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.44367478e-01] [5.00000000e-01 5.00000000e-01 8.55632522e-01]] cellpar = Cell([[8.747083375519786, 7.2422659728771e-34, -1.7272826584766902e-33], [1.5500265801671556e-32, 8.747083375519786, -4.354205939059489e-18], [1.6995836374465715e-33, -4.354205939059496e-18, 8.747083375519786]]) forces = [[ 1.10326373e-09 1.10326373e-09 1.10326373e-09] [-1.10326373e-09 -1.10326373e-09 1.10326373e-09] [-1.10326373e-09 1.10326373e-09 -1.10326373e-09] [ 1.10326373e-09 -1.10326373e-09 -1.10326373e-09] [ 1.10326373e-09 1.10326373e-09 1.10326373e-09] [-1.10326373e-09 -1.10326373e-09 1.10326373e-09] [-1.10326373e-09 1.10326373e-09 -1.10326373e-09] [ 1.10326373e-09 -1.10326373e-09 -1.10326373e-09] [-4.65757584e-10 -4.65757584e-10 5.58298930e-10] [ 4.65757584e-10 4.65757584e-10 5.58298930e-10] [ 4.65757584e-10 -4.65757584e-10 -5.58298930e-10] [-4.65757584e-10 4.65757584e-10 -5.58298930e-10] [ 5.58298930e-10 -4.65757584e-10 -4.65757584e-10] [ 5.58298930e-10 4.65757584e-10 4.65757584e-10] [-5.58298930e-10 4.65757584e-10 -4.65757584e-10] [-5.58298930e-10 -4.65757584e-10 4.65757584e-10] [-4.65757584e-10 5.58298930e-10 -4.65757584e-10] [ 4.65757584e-10 5.58298930e-10 4.65757584e-10] [-4.65757584e-10 -5.58298930e-10 4.65757584e-10] [ 4.65757584e-10 -5.58298930e-10 -4.65757584e-10] [-4.65757584e-10 -4.65757584e-10 5.58298930e-10] [ 4.65757584e-10 4.65757584e-10 5.58298930e-10] [ 4.65757584e-10 -4.65757584e-10 -5.58298930e-10] [-4.65757584e-10 4.65757584e-10 -5.58298930e-10] [ 5.58298930e-10 -4.65757584e-10 -4.65757584e-10] [ 5.58298930e-10 4.65757584e-10 4.65757584e-10] [-5.58298930e-10 4.65757584e-10 -4.65757584e-10] [-5.58298930e-10 -4.65757584e-10 4.65757584e-10] [-4.65757584e-10 5.58298930e-10 -4.65757584e-10] [ 4.65757584e-10 5.58298930e-10 4.65757584e-10] [-4.65757584e-10 -5.58298930e-10 4.65757584e-10] [ 4.65757584e-10 -5.58298930e-10 -4.65757584e-10] [-5.18956863e-10 -5.18956863e-10 -5.18956863e-10] [ 5.18956863e-10 5.18956863e-10 -5.18956863e-10] [ 5.18956863e-10 -5.18956863e-10 5.18956863e-10] [-5.18956863e-10 5.18956863e-10 5.18956863e-10] [-5.18956863e-10 -5.18956863e-10 -5.18956863e-10] [ 5.18956863e-10 5.18956863e-10 -5.18956863e-10] [ 5.18956863e-10 -5.18956863e-10 5.18956863e-10] [-5.18956863e-10 5.18956863e-10 5.18956863e-10] [ 3.63049762e-09 3.59387089e-32 1.79693545e-32] [-3.63049762e-09 1.79693545e-32 7.16912738e-43] [-5.39080634e-32 3.63049762e-09 -1.80718752e-27] [-6.43342193e-42 -3.63049762e-09 1.80724143e-27] [ 3.59387089e-32 -1.80727737e-27 3.63049762e-09] [ 1.79693545e-32 1.80722346e-27 -3.63049762e-09] [ 3.63049762e-09 1.79693545e-32 2.69540317e-32] [-3.63049762e-09 1.57231851e-32 7.16912739e-43] [ 1.79693545e-32 3.63049762e-09 -1.80720549e-27] [-6.43342193e-42 -3.63049762e-09 1.80724143e-27] [ 1.79693545e-32 -1.80720549e-27 3.63049762e-09] [ 1.79693545e-32 1.80722795e-27 -3.63049762e-09]] stress = [ 5.94081638e-11 5.94081638e-11 5.94081638e-11 -1.93825907e-29 -2.14799202e-34 1.89475393e-52] energy per atom = -3.752128223517538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0