element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 09:53:42 -107.926862 1.215868 BFGS: 1 09:53:43 -108.049165 1.217203 BFGS: 2 09:53:43 -108.346496 1.205714 BFGS: 3 09:53:43 -108.583394 1.181986 BFGS: 4 09:53:43 -108.774542 1.150410 BFGS: 5 09:53:44 -108.932021 1.112963 BFGS: 6 09:53:44 -109.065911 1.071093 BFGS: 7 09:53:44 -109.184836 1.027434 BFGS: 8 09:53:44 -109.296081 0.984866 BFGS: 9 09:53:44 -109.403965 0.943312 BFGS: 10 09:53:44 -109.510647 0.902721 BFGS: 11 09:53:44 -109.617087 0.863307 BFGS: 12 09:53:44 -109.723544 0.825256 BFGS: 13 09:53:44 -109.829785 0.799941 BFGS: 14 09:53:44 -109.935321 0.784000 BFGS: 15 09:53:44 -110.039551 0.759305 BFGS: 16 09:53:44 -110.141837 0.727310 BFGS: 17 09:53:45 -110.241545 0.689250 BFGS: 18 09:53:45 -110.338108 0.646116 BFGS: 19 09:53:45 -110.430976 0.598718 BFGS: 20 09:53:46 -110.519655 0.547988 BFGS: 21 09:53:46 -110.603778 0.496407 BFGS: 22 09:53:46 -110.683149 0.449572 BFGS: 23 09:53:47 -110.757597 0.410550 BFGS: 24 09:53:47 -110.826937 0.371299 BFGS: 25 09:53:47 -110.890945 0.340059 BFGS: 26 09:53:47 -110.949341 0.322706 BFGS: 27 09:53:47 -111.001807 0.303276 BFGS: 28 09:53:48 -111.047922 0.279599 BFGS: 29 09:53:48 -111.086819 0.248334 BFGS: 30 09:53:48 -111.117278 0.207043 BFGS: 31 09:53:48 -111.137659 0.150964 BFGS: 32 09:53:48 -111.145554 0.103364 BFGS: 33 09:53:49 -111.149071 0.101438 BFGS: 34 09:53:49 -111.158861 0.080980 BFGS: 35 09:53:49 -111.161101 0.070115 BFGS: 36 09:53:50 -111.163138 0.082271 BFGS: 37 09:53:50 -111.165750 0.085130 BFGS: 38 09:53:51 -111.169438 0.080864 BFGS: 39 09:53:51 -111.172750 0.118341 BFGS: 40 09:53:51 -111.175417 0.118740 BFGS: 41 09:53:51 -111.177658 0.091980 BFGS: 42 09:53:52 -111.179820 0.068609 BFGS: 43 09:53:52 -111.181284 0.056293 BFGS: 44 09:53:52 -111.181894 0.044317 BFGS: 45 09:53:52 -111.182183 0.038105 BFGS: 46 09:53:53 -111.182433 0.035237 BFGS: 47 09:53:53 -111.182638 0.035672 BFGS: 48 09:53:53 -111.182783 0.037635 BFGS: 49 09:53:54 -111.182911 0.039004 BFGS: 50 09:53:54 -111.183087 0.038663 BFGS: 51 09:53:54 -111.183354 0.034802 BFGS: 52 09:53:55 -111.183709 0.026447 BFGS: 53 09:53:55 -111.184068 0.031347 BFGS: 54 09:53:55 -111.184327 0.023255 BFGS: 55 09:53:55 -111.184476 0.013672 BFGS: 56 09:53:55 -111.184554 0.012921 BFGS: 57 09:53:56 -111.184606 0.010827 BFGS: 58 09:53:56 -111.184653 0.008238 BFGS: 59 09:53:56 -111.184686 0.004642 BFGS: 60 09:53:56 -111.184698 0.001233 BFGS: 61 09:53:56 -111.184700 0.000344 BFGS: 62 09:53:56 -111.184700 0.000086 BFGS: 63 09:53:56 -111.184700 0.000047 BFGS: 64 09:53:57 -111.184700 0.000032 BFGS: 65 09:53:57 -111.184700 0.000024 BFGS: 66 09:53:57 -111.184700 0.000013 BFGS: 67 09:53:57 -111.184700 0.000003 BFGS: 68 09:53:57 -111.184700 0.000000 BFGS: 69 09:53:57 -111.184700 0.000000 BFGS: 70 09:53:58 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3458617216187207e-09 eV/Angstrom Maximum stress component: 4.818008414402789e-11 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.02976390e-01 4.02976390e-01 0.00000000e+00] [5.97023610e-01 5.97023610e-01 0.00000000e+00] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 0.00000000e+00] [5.30954449e-01 8.67209238e-01 0.00000000e+00] [3.67209238e-01 9.69045551e-01 5.00000000e-01] [6.32790762e-01 3.09544486e-02 5.00000000e-01] [3.09544486e-02 6.32790762e-01 5.00000000e-01] [9.69045551e-01 3.67209238e-01 5.00000000e-01] [1.32790762e-01 4.69045551e-01 0.00000000e+00] [8.67209238e-01 5.30954449e-01 2.67574689e-33] [7.50577721e-01 5.62300089e-02 0.00000000e+00] [2.49422279e-01 9.43769991e-01 0.00000000e+00] [4.43769991e-01 2.50577721e-01 5.00000000e-01] [5.56230009e-01 7.49422279e-01 5.00000000e-01] [7.49422279e-01 5.56230009e-01 5.00000000e-01] [2.50577721e-01 4.43769991e-01 5.00000000e-01] [5.62300089e-02 7.50577721e-01 0.00000000e+00] [9.43769991e-01 2.49422279e-01 0.00000000e+00] [1.88658100e-01 1.88658100e-01 2.51739382e-01] [8.11341900e-01 8.11341900e-01 2.51739382e-01] [3.11341900e-01 6.88658100e-01 7.51739382e-01] [6.88658100e-01 3.11341900e-01 7.51739382e-01] [3.11341900e-01 6.88658100e-01 2.48260618e-01] [6.88658100e-01 3.11341900e-01 2.48260618e-01] [1.88658100e-01 1.88658100e-01 7.48260618e-01] [8.11341900e-01 8.11341900e-01 7.48260618e-01]] cellpar = Cell([[8.601912354878614, 3.4207040626768184e-36, -2.5773706890521536e-31], [-2.1029077401399917e-36, 8.601912354878616, 3.151695744538344e-17], [1.1922845799296504e-31, 1.6169528341811925e-17, 4.606546184069034]]) forces = [[-5.05675850e-11 -5.05675850e-11 -1.85276990e-28] [ 5.05675850e-11 5.05675850e-11 1.85276990e-28] [ 5.05675850e-11 -5.05675850e-11 -1.85276990e-28] [-5.05675850e-11 5.05675850e-11 1.85276990e-28] [ 1.03728777e-10 2.34586172e-09 8.59511478e-27] [-1.03728777e-10 -2.34586172e-09 -8.59522834e-27] [-2.34586172e-09 1.03728777e-10 3.80056820e-28] [ 2.34586172e-09 -1.03728777e-10 -3.80113600e-28] [-1.03728777e-10 2.34586172e-09 8.59522834e-27] [ 1.03728777e-10 -2.34586172e-09 -8.59511478e-27] [ 2.34586172e-09 1.03728777e-10 3.80000040e-28] [-2.34586172e-09 -1.03728777e-10 -3.80056820e-28] [ 1.26590792e-12 1.00905108e-10 3.69767823e-28] [-1.26590792e-12 -1.00905108e-10 -3.69654262e-28] [-1.00905108e-10 1.26590792e-12 4.75178061e-30] [ 1.00905108e-10 -1.26590792e-12 -4.63822048e-30] [-1.26590792e-12 1.00905108e-10 3.69711043e-28] [ 1.26590792e-12 -1.00905108e-10 -3.69824603e-28] [ 1.00905108e-10 1.26590792e-12 4.58144041e-30] [-1.00905108e-10 -1.26590792e-12 -4.69500054e-30] [-1.27394219e-10 -1.27394219e-10 1.68321609e-09] [ 1.27394219e-10 1.27394219e-10 1.68321609e-09] [ 1.27394219e-10 -1.27394219e-10 1.68321609e-09] [-1.27394219e-10 1.27394219e-10 1.68321609e-09] [ 1.27394219e-10 -1.27394219e-10 -1.68321609e-09] [-1.27394219e-10 1.27394219e-10 -1.68321609e-09] [-1.27394219e-10 -1.27394219e-10 -1.68321609e-09] [ 1.27394219e-10 1.27394219e-10 -1.68321609e-09]] stress = [-4.81800841e-11 -4.81800841e-11 -1.11204128e-11 -1.32177465e-26 1.16447194e-42 -1.47652184e-58] energy per atom = -3.9708821342685092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0