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 17:06:24 -190.157294 1.1824 BFGS: 1 17:06:26 -190.245376 1.1779 BFGS: 2 17:06:26 -190.495668 1.1628 BFGS: 3 17:06:26 -190.731510 1.1454 BFGS: 4 17:06:27 -190.952669 1.1258 BFGS: 5 17:06:27 -191.159241 1.1041 BFGS: 6 17:06:27 -191.351635 1.0807 BFGS: 7 17:06:27 -191.530548 1.0556 BFGS: 8 17:06:27 -191.696908 1.0291 BFGS: 9 17:06:27 -191.851815 1.0015 BFGS: 10 17:06:27 -191.996468 0.9729 BFGS: 11 17:06:28 -192.132100 0.9435 BFGS: 12 17:06:28 -192.259917 0.9136 BFGS: 13 17:06:28 -192.381047 0.8833 BFGS: 14 17:06:28 -192.496500 0.8528 BFGS: 15 17:06:28 -192.607153 0.8223 BFGS: 16 17:06:28 -192.713735 0.7917 BFGS: 17 17:06:28 -192.816834 0.7613 BFGS: 18 17:06:28 -192.916907 0.7310 BFGS: 19 17:06:28 -193.014301 0.7010 BFGS: 20 17:06:28 -193.109266 0.6713 BFGS: 21 17:06:29 -193.201976 0.6418 BFGS: 22 17:06:29 -193.292549 0.6127 BFGS: 23 17:06:29 -193.381063 0.5838 BFGS: 24 17:06:29 -193.467569 0.5553 BFGS: 25 17:06:29 -193.552104 0.5271 BFGS: 26 17:06:29 -193.634698 0.4992 BFGS: 27 17:06:29 -193.715386 0.4717 BFGS: 28 17:06:30 -193.794204 0.4444 BFGS: 29 17:06:30 -193.871200 0.4174 BFGS: 30 17:06:30 -193.946419 0.3906 BFGS: 31 17:06:30 -194.019905 0.3641 BFGS: 32 17:06:30 -194.091710 0.3541 BFGS: 33 17:06:30 -194.161877 0.3533 BFGS: 34 17:06:30 -194.230453 0.3515 BFGS: 35 17:06:31 -194.297471 0.3487 BFGS: 36 17:06:31 -194.362956 0.3448 BFGS: 37 17:06:31 -194.426912 0.3395 BFGS: 38 17:06:31 -194.489325 0.3328 BFGS: 39 17:06:31 -194.550152 0.3245 BFGS: 40 17:06:31 -194.609323 0.3144 BFGS: 41 17:06:32 -194.666727 0.3023 BFGS: 42 17:06:32 -194.722220 0.2879 BFGS: 43 17:06:32 -194.775620 0.2710 BFGS: 44 17:06:32 -194.826699 0.2514 BFGS: 45 17:06:32 -194.875191 0.2286 BFGS: 46 17:06:33 -194.920778 0.2021 BFGS: 47 17:06:33 -194.963084 0.2125 BFGS: 48 17:06:33 -195.001679 0.2234 BFGS: 49 17:06:33 -195.036071 0.2262 BFGS: 50 17:06:33 -195.065439 0.2099 BFGS: 51 17:06:33 -195.078900 0.1827 BFGS: 52 17:06:33 -195.098993 0.1153 BFGS: 53 17:06:33 -195.105802 0.0689 BFGS: 54 17:06:34 -195.107679 0.0492 BFGS: 55 17:06:34 -195.108864 0.0344 BFGS: 56 17:06:34 -195.109851 0.0191 BFGS: 57 17:06:34 -195.110447 0.0064 BFGS: 58 17:06:34 -195.110597 0.0067 BFGS: 59 17:06:34 -195.110626 0.0053 BFGS: 60 17:06:34 -195.110645 0.0039 BFGS: 61 17:06:34 -195.110659 0.0018 BFGS: 62 17:06:35 -195.110664 0.0022 BFGS: 63 17:06:35 -195.110666 0.0016 BFGS: 64 17:06:35 -195.110667 0.0007 BFGS: 65 17:06:35 -195.110667 0.0003 BFGS: 66 17:06:35 -195.110668 0.0002 BFGS: 67 17:06:35 -195.110668 0.0002 BFGS: 68 17:06:36 -195.110668 0.0002 BFGS: 69 17:06:36 -195.110668 0.0001 BFGS: 70 17:06:36 -195.110668 0.0000 BFGS: 71 17:06:36 -195.110668 0.0000 BFGS: 72 17:06:36 -195.110668 0.0000 BFGS: 73 17:06:36 -195.110668 0.0000 BFGS: 74 17:06:36 -195.110668 0.0000 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