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 17:39:36 -107.926862 1.2159 BFGS: 1 17:39:36 -108.049165 1.2172 BFGS: 2 17:39:36 -108.346496 1.2057 BFGS: 3 17:39:36 -108.583395 1.1820 BFGS: 4 17:39:36 -108.774542 1.1504 BFGS: 5 17:39:36 -108.932021 1.1130 BFGS: 6 17:39:36 -109.065911 1.0711 BFGS: 7 17:39:36 -109.184835 1.0274 BFGS: 8 17:39:36 -109.296080 0.9849 BFGS: 9 17:39:36 -109.403964 0.9433 BFGS: 10 17:39:36 -109.510646 0.9027 BFGS: 11 17:39:36 -109.617086 0.8633 BFGS: 12 17:39:36 -109.723543 0.8253 BFGS: 13 17:39:36 -109.829784 0.7999 BFGS: 14 17:39:36 -109.935320 0.7840 BFGS: 15 17:39:36 -110.039550 0.7593 BFGS: 16 17:39:36 -110.141837 0.7273 BFGS: 17 17:39:36 -110.241546 0.6892 BFGS: 18 17:39:36 -110.338108 0.6461 BFGS: 19 17:39:36 -110.430976 0.5987 BFGS: 20 17:39:36 -110.519655 0.5480 BFGS: 21 17:39:36 -110.603778 0.4964 BFGS: 22 17:39:36 -110.683149 0.4496 BFGS: 23 17:39:36 -110.757597 0.4105 BFGS: 24 17:39:36 -110.826937 0.3713 BFGS: 25 17:39:36 -110.890945 0.3401 BFGS: 26 17:39:36 -110.949342 0.3227 BFGS: 27 17:39:36 -111.001807 0.3033 BFGS: 28 17:39:36 -111.047922 0.2796 BFGS: 29 17:39:36 -111.086820 0.2483 BFGS: 30 17:39:36 -111.117278 0.2070 BFGS: 31 17:39:36 -111.137659 0.1510 BFGS: 32 17:39:36 -111.145554 0.1034 BFGS: 33 17:39:36 -111.149071 0.1014 BFGS: 34 17:39:36 -111.158862 0.0810 BFGS: 35 17:39:36 -111.161101 0.0701 BFGS: 36 17:39:36 -111.163138 0.0823 BFGS: 37 17:39:36 -111.165751 0.0851 BFGS: 38 17:39:36 -111.169439 0.0809 BFGS: 39 17:39:36 -111.172751 0.1184 BFGS: 40 17:39:36 -111.175417 0.1187 BFGS: 41 17:39:36 -111.177659 0.0920 BFGS: 42 17:39:36 -111.179821 0.0686 BFGS: 43 17:39:36 -111.181284 0.0563 BFGS: 44 17:39:36 -111.181894 0.0443 BFGS: 45 17:39:36 -111.182183 0.0381 BFGS: 46 17:39:36 -111.182433 0.0352 BFGS: 47 17:39:36 -111.182638 0.0357 BFGS: 48 17:39:36 -111.182783 0.0376 BFGS: 49 17:39:36 -111.182911 0.0390 BFGS: 50 17:39:36 -111.183087 0.0387 BFGS: 51 17:39:36 -111.183354 0.0348 BFGS: 52 17:39:36 -111.183709 0.0265 BFGS: 53 17:39:36 -111.184067 0.0313 BFGS: 54 17:39:36 -111.184327 0.0232 BFGS: 55 17:39:36 -111.184476 0.0137 BFGS: 56 17:39:36 -111.184554 0.0129 BFGS: 57 17:39:36 -111.184606 0.0108 BFGS: 58 17:39:36 -111.184653 0.0082 BFGS: 59 17:39:36 -111.184686 0.0046 BFGS: 60 17:39:36 -111.184698 0.0012 BFGS: 61 17:39:36 -111.184700 0.0003 BFGS: 62 17:39:36 -111.184700 0.0001 BFGS: 63 17:39:36 -111.184700 0.0000 BFGS: 64 17:39:36 -111.184700 0.0000 BFGS: 65 17:39:36 -111.184700 0.0000 BFGS: 66 17:39:36 -111.184700 0.0000 BFGS: 67 17:39:36 -111.184700 0.0000 BFGS: 68 17:39:36 -111.184700 0.0000 BFGS: 69 17:39:37 -111.184700 0.0000 BFGS: 70 17:39:37 -111.184700 0.0000 Minimization converged after 70 steps. Maximum force component: 2.392737599848417e-09 eV/Angstrom Maximum stress component: 4.8647681239312625e-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 3.34468401e-33] [5.97023577e-01 5.97023577e-01 2.67574721e-33] [9.70235765e-02 9.02976423e-01 5.00000000e-01] [9.02976423e-01 9.70235765e-02 5.00000000e-01] [4.69045549e-01 1.32790760e-01 9.86681782e-33] [5.30954451e-01 8.67209240e-01 0.00000000e+00] [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 0.00000000e+00] [8.67209240e-01 5.30954451e-01 1.27097992e-32] [7.50577721e-01 5.62300161e-02 0.00000000e+00] [2.49422279e-01 9.43769984e-01 2.67574721e-33] [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 0.00000000e+00] [9.43769984e-01 2.49422279e-01 1.07029888e-32] [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([[8.6019124447953, 5.366102370011985e-36, -7.441191018210107e-32], [-2.823124896893913e-36, 8.601912444795301, 3.265684152227361e-17], [-1.9383402675988417e-32, 1.7177136621959414e-17, 4.606545647251266]]) forces = [[-8.16159697e-11 -8.16159697e-11 -3.09866196e-28] [ 8.16159697e-11 8.16159697e-11 3.09837806e-28] [ 8.16159697e-11 -8.16159697e-11 -3.09823611e-28] [-8.16159697e-11 8.16159697e-11 3.09852001e-28] [ 1.19385338e-10 2.39273760e-09 9.08393954e-27] [-1.19385338e-10 -2.39273760e-09 -9.08393954e-27] [-2.39273760e-09 1.19385338e-10 4.53242006e-28] [ 2.39273760e-09 -1.19385338e-10 -4.53185226e-28] [-1.19385338e-10 2.39273760e-09 9.08393954e-27] [ 1.19385338e-10 -2.39273760e-09 -9.08393954e-27] [ 2.39273760e-09 1.19385338e-10 4.53185226e-28] [-2.39273760e-09 -1.19385338e-10 -4.53242006e-28] [ 3.88794774e-11 1.15525066e-10 4.38615018e-28] [-3.88794774e-11 -1.15525066e-10 -4.38444678e-28] [-1.15525066e-10 3.88794774e-11 1.47604494e-28] [ 1.15525066e-10 -3.88794774e-11 -1.47661274e-28] [-3.88794774e-11 1.15525066e-10 4.38473068e-28] [ 3.88794774e-11 -1.15525066e-10 -4.38643408e-28] [ 1.15525066e-10 3.88794774e-11 1.47661274e-28] [-1.15525066e-10 -3.88794774e-11 -1.47604494e-28] [-1.16127707e-10 -1.16127707e-10 1.66125287e-09] [ 1.16127707e-10 1.16127707e-10 1.66125287e-09] [ 1.16127707e-10 -1.16127707e-10 1.66125287e-09] [-1.16127707e-10 1.16127707e-10 1.66125287e-09] [ 1.16127707e-10 -1.16127707e-10 -1.66125287e-09] [-1.16127707e-10 1.16127707e-10 -1.66125287e-09] [-1.16127707e-10 -1.16127707e-10 -1.66125287e-09] [ 1.16127707e-10 1.16127707e-10 -1.66125287e-09]] stress = [-4.86476812e-11 -4.86476812e-11 -1.00925206e-11 -1.24855899e-26 1.55532111e-34 3.69888347e-50] energy per atom = -3.9708821347521437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0