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_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 ==== 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 16:52:13 -107.926862 1.215867 BFGS: 1 16:52:13 -108.049165 1.217204 BFGS: 2 16:52:13 -108.346496 1.205714 BFGS: 3 16:52:13 -108.583395 1.181987 BFGS: 4 16:52:13 -108.774542 1.150410 BFGS: 5 16:52:13 -108.932021 1.112962 BFGS: 6 16:52:13 -109.065911 1.071093 BFGS: 7 16:52:13 -109.184835 1.027433 BFGS: 8 16:52:13 -109.296080 0.984864 BFGS: 9 16:52:13 -109.403964 0.943313 BFGS: 10 16:52:13 -109.510646 0.902720 BFGS: 11 16:52:13 -109.617086 0.863306 BFGS: 12 16:52:13 -109.723543 0.825257 BFGS: 13 16:52:13 -109.829784 0.799941 BFGS: 14 16:52:13 -109.935320 0.784001 BFGS: 15 16:52:13 -110.039550 0.759304 BFGS: 16 16:52:13 -110.141837 0.727310 BFGS: 17 16:52:13 -110.241546 0.689248 BFGS: 18 16:52:13 -110.338108 0.646116 BFGS: 19 16:52:13 -110.430976 0.598716 BFGS: 20 16:52:13 -110.519655 0.547985 BFGS: 21 16:52:13 -110.603778 0.496406 BFGS: 22 16:52:13 -110.683149 0.449571 BFGS: 23 16:52:13 -110.757597 0.410548 BFGS: 24 16:52:14 -110.826937 0.371298 BFGS: 25 16:52:14 -110.890945 0.340061 BFGS: 26 16:52:14 -110.949342 0.322705 BFGS: 27 16:52:14 -111.001807 0.303274 BFGS: 28 16:52:14 -111.047922 0.279600 BFGS: 29 16:52:14 -111.086820 0.248330 BFGS: 30 16:52:14 -111.117278 0.207041 BFGS: 31 16:52:14 -111.137659 0.150963 BFGS: 32 16:52:14 -111.145554 0.103365 BFGS: 33 16:52:14 -111.149071 0.101435 BFGS: 34 16:52:14 -111.158862 0.080972 BFGS: 35 16:52:14 -111.161101 0.070115 BFGS: 36 16:52:14 -111.163138 0.082278 BFGS: 37 16:52:14 -111.165751 0.085128 BFGS: 38 16:52:14 -111.169439 0.080875 BFGS: 39 16:52:14 -111.172751 0.118351 BFGS: 40 16:52:14 -111.175417 0.118741 BFGS: 41 16:52:14 -111.177659 0.091971 BFGS: 42 16:52:14 -111.179821 0.068606 BFGS: 43 16:52:14 -111.181284 0.056290 BFGS: 44 16:52:14 -111.181894 0.044310 BFGS: 45 16:52:14 -111.182183 0.038106 BFGS: 46 16:52:14 -111.182433 0.035239 BFGS: 47 16:52:14 -111.182638 0.035673 BFGS: 48 16:52:14 -111.182783 0.037635 BFGS: 49 16:52:14 -111.182911 0.039003 BFGS: 50 16:52:14 -111.183087 0.038662 BFGS: 51 16:52:14 -111.183354 0.034807 BFGS: 52 16:52:14 -111.183709 0.026466 BFGS: 53 16:52:14 -111.184067 0.031346 BFGS: 54 16:52:14 -111.184327 0.023244 BFGS: 55 16:52:14 -111.184476 0.013670 BFGS: 56 16:52:14 -111.184554 0.012918 BFGS: 57 16:52:14 -111.184606 0.010830 BFGS: 58 16:52:14 -111.184653 0.008234 BFGS: 59 16:52:14 -111.184686 0.004641 BFGS: 60 16:52:14 -111.184698 0.001231 BFGS: 61 16:52:14 -111.184700 0.000343 BFGS: 62 16:52:14 -111.184700 0.000086 BFGS: 63 16:52:14 -111.184700 0.000047 BFGS: 64 16:52:14 -111.184700 0.000032 BFGS: 65 16:52:14 -111.184700 0.000024 BFGS: 66 16:52:14 -111.184700 0.000013 BFGS: 67 16:52:14 -111.184700 0.000003 BFGS: 68 16:52:14 -111.184700 0.000000 BFGS: 69 16:52:14 -111.184700 0.000000 BFGS: 70 16:52:14 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3927384590937003e-09 eV/Angstrom Maximum stress component: 4.864764801584286e-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 = [[4.02976423e-01 4.02976423e-01 3.16699767e-33] [5.97023577e-01 5.97023577e-01 0.00000000e+00] [9.70235765e-02 9.02976423e-01 5.00000000e-01] [9.02976423e-01 9.70235765e-02 5.00000000e-01] [4.69045549e-01 1.32790760e-01 3.65040903e-33] [5.30954451e-01 8.67209240e-01 1.14973513e-33] [3.67209240e-01 9.69045549e-01 5.00000000e-01] [6.32790760e-01 3.09544510e-02 5.00000000e-01] [3.09544510e-02 6.32790760e-01 5.00000000e-01] [9.69045549e-01 3.67209240e-01 5.00000000e-01] [1.32790760e-01 4.69045549e-01 6.54303809e-33] [8.67209240e-01 5.30954451e-01 0.00000000e+00] [7.50577721e-01 5.62300161e-02 1.00510367e-32] [2.49422279e-01 9.43769984e-01 0.00000000e+00] [4.43769984e-01 2.50577721e-01 5.00000000e-01] [5.56230016e-01 7.49422279e-01 5.00000000e-01] [7.49422279e-01 5.56230016e-01 5.00000000e-01] [2.50577721e-01 4.43769984e-01 5.00000000e-01] [5.62300161e-02 7.50577721e-01 1.94409758e-33] [9.43769984e-01 2.49422279e-01 0.00000000e+00] [1.88658110e-01 1.88658110e-01 2.51739388e-01] [8.11341890e-01 8.11341890e-01 2.51739388e-01] [3.11341890e-01 6.88658110e-01 7.51739388e-01] [6.88658110e-01 3.11341890e-01 7.51739388e-01] [3.11341890e-01 6.88658110e-01 2.48260612e-01] [6.88658110e-01 3.11341890e-01 2.48260612e-01] [1.88658110e-01 1.88658110e-01 7.48260612e-01] [8.11341890e-01 8.11341890e-01 7.48260612e-01]] cellpar = Cell([[8.601912444795301, -3.182544541783144e-36, 1.19936570432606e-31], [1.305767433864022e-35, 8.601912444795301, -5.960275921173823e-19], [-8.086541116270435e-33, -2.482630603575109e-19, 4.606545647251263]]) forces = [[-8.16177274e-11 -8.16177274e-11 5.65530257e-30] [ 8.16177274e-11 8.16177274e-11 -5.65530257e-30] [ 8.16177274e-11 -8.16177274e-11 5.65530257e-30] [-8.16177274e-11 8.16177274e-11 -5.65530257e-30] [ 1.19386585e-10 2.39273846e-09 -1.65793148e-28] [-1.19386585e-10 -2.39273846e-09 1.65793148e-28] [-2.39273846e-09 1.19386585e-10 -8.27231144e-30] [ 2.39273846e-09 -1.19386585e-10 8.27231144e-30] [-1.19386585e-10 2.39273846e-09 -1.65793148e-28] [ 1.19386585e-10 -2.39273846e-09 1.65793148e-28] [ 2.39273846e-09 1.19386585e-10 -8.27231144e-30] [-2.39273846e-09 -1.19386585e-10 8.27231144e-30] [ 3.88775386e-11 1.15521069e-10 -8.00446937e-30] [-3.88775386e-11 -1.15521069e-10 8.00446937e-30] [-1.15521069e-10 3.88775386e-11 -2.69382953e-30] [ 1.15521069e-10 -3.88775386e-11 2.69382953e-30] [-3.88775386e-11 1.15521069e-10 -8.00446937e-30] [ 3.88775386e-11 -1.15521069e-10 8.00446937e-30] [ 1.15521069e-10 3.88775386e-11 -2.69382953e-30] [-1.15521069e-10 -3.88775386e-11 2.69382953e-30] [-1.16128896e-10 -1.16128896e-10 1.66125039e-09] [ 1.16128896e-10 1.16128896e-10 1.66125039e-09] [ 1.16128896e-10 -1.16128896e-10 1.66125039e-09] [-1.16128896e-10 1.16128896e-10 1.66125039e-09] [ 1.16128896e-10 -1.16128896e-10 -1.66125039e-09] [-1.16128896e-10 1.16128896e-10 -1.66125039e-09] [-1.16128896e-10 -1.16128896e-10 -1.66125039e-09] [ 1.16128896e-10 1.16128896e-10 -1.66125039e-09]] stress = [-4.86476480e-11 -4.86476480e-11 -1.00932421e-11 -1.36978407e-26 7.77660555e-35 2.78327794e-51] energy per atom = -3.970882134752138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0