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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 14:46:37 -113.387933 1.365193 BFGS: 1 14:46:37 -113.479862 1.347010 BFGS: 2 14:46:37 -113.697601 1.297558 BFGS: 3 14:46:37 -113.894631 1.245151 BFGS: 4 14:46:37 -114.073985 1.190677 BFGS: 5 14:46:37 -114.238314 1.134879 BFGS: 6 14:46:37 -114.389877 1.078362 BFGS: 7 14:46:37 -114.530539 1.021604 BFGS: 8 14:46:37 -114.661770 0.964972 BFGS: 9 14:46:38 -114.784679 0.908740 BFGS: 10 14:46:38 -114.900061 0.853116 BFGS: 11 14:46:38 -115.008451 0.798251 BFGS: 12 14:46:38 -115.110177 0.744262 BFGS: 13 14:46:38 -115.205402 0.691022 BFGS: 14 14:46:38 -115.294118 0.637815 BFGS: 15 14:46:38 -115.376217 0.584621 BFGS: 16 14:46:38 -115.451539 0.531460 BFGS: 17 14:46:38 -115.519889 0.478351 BFGS: 18 14:46:38 -115.581052 0.425235 BFGS: 19 14:46:38 -115.634772 0.371626 BFGS: 20 14:46:38 -115.680771 0.317442 BFGS: 21 14:46:38 -115.718793 0.262675 BFGS: 22 14:46:38 -115.748612 0.208976 BFGS: 23 14:46:38 -115.770074 0.153010 BFGS: 24 14:46:38 -115.783221 0.146886 BFGS: 25 14:46:38 -115.788581 0.177830 BFGS: 26 14:46:38 -115.791785 0.183165 BFGS: 27 14:46:38 -115.799390 0.173564 BFGS: 28 14:46:38 -115.803050 0.150381 BFGS: 29 14:46:38 -115.805297 0.127049 BFGS: 30 14:46:38 -115.807263 0.109992 BFGS: 31 14:46:38 -115.810692 0.089453 BFGS: 32 14:46:38 -115.814883 0.094279 BFGS: 33 14:46:39 -115.818975 0.116200 BFGS: 34 14:46:39 -115.822353 0.102923 BFGS: 35 14:46:39 -115.825401 0.066317 BFGS: 36 14:46:39 -115.828058 0.050402 BFGS: 37 14:46:39 -115.829608 0.031313 BFGS: 38 14:46:39 -115.830104 0.026927 BFGS: 39 14:46:39 -115.830301 0.022090 BFGS: 40 14:46:39 -115.830490 0.014583 BFGS: 41 14:46:39 -115.830629 0.008866 BFGS: 42 14:46:39 -115.830686 0.010903 BFGS: 43 14:46:39 -115.830706 0.011964 BFGS: 44 14:46:39 -115.830729 0.012302 BFGS: 45 14:46:39 -115.830766 0.011503 BFGS: 46 14:46:39 -115.830812 0.009950 BFGS: 47 14:46:39 -115.830852 0.009572 BFGS: 48 14:46:39 -115.830880 0.009672 BFGS: 49 14:46:39 -115.830905 0.010030 BFGS: 50 14:46:39 -115.830927 0.007168 BFGS: 51 14:46:39 -115.830937 0.002965 BFGS: 52 14:46:39 -115.830939 0.001041 BFGS: 53 14:46:39 -115.830940 0.000692 BFGS: 54 14:46:39 -115.830940 0.000379 BFGS: 55 14:46:39 -115.830940 0.000226 BFGS: 56 14:46:39 -115.830940 0.000081 BFGS: 57 14:46:39 -115.830940 0.000032 BFGS: 58 14:46:39 -115.830940 0.000012 BFGS: 59 14:46:40 -115.830940 0.000002 BFGS: 60 14:46:40 -115.830940 0.000001 BFGS: 61 14:46:40 -115.830940 0.000000 BFGS: 62 14:46:40 -115.830940 0.000000 Minimization converged after 62 steps. Maximum force component: 9.800476991798254e-09 eV/Angstrom Maximum stress component: 2.5420939343815204e-10 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 = [[4.01233560e-01 4.01233560e-01 1.35725424e-33] [5.98766440e-01 5.98766440e-01 1.23386749e-33] [9.87664396e-02 9.01233560e-01 5.00000000e-01] [9.01233560e-01 9.87664396e-02 5.00000000e-01] [4.69715755e-01 1.33375059e-01 8.57537909e-33] [5.30284245e-01 8.66624941e-01 0.00000000e+00] [3.66624941e-01 9.69715755e-01 5.00000000e-01] [6.33375059e-01 3.02842454e-02 5.00000000e-01] [3.02842454e-02 6.33375059e-01 5.00000000e-01] [9.69715755e-01 3.66624941e-01 5.00000000e-01] [1.33375059e-01 4.69715755e-01 5.47014589e-33] [8.66624941e-01 5.30284245e-01 0.00000000e+00] [7.49226861e-01 5.48491758e-02 3.48053456e-33] [2.50773139e-01 9.45150824e-01 0.00000000e+00] [4.45150824e-01 2.49226861e-01 5.00000000e-01] [5.54849176e-01 7.50773139e-01 5.00000000e-01] [7.50773139e-01 5.54849176e-01 5.00000000e-01] [2.49226861e-01 4.45150824e-01 5.00000000e-01] [5.48491758e-02 7.49226861e-01 0.00000000e+00] [9.45150824e-01 2.50773139e-01 8.02013872e-34] [1.90331179e-01 1.90331179e-01 2.51967460e-01] [8.09668821e-01 8.09668821e-01 2.51967460e-01] [3.09668821e-01 6.90331179e-01 7.51967460e-01] [6.90331179e-01 3.09668821e-01 7.51967460e-01] [3.09668821e-01 6.90331179e-01 2.48032540e-01] [6.90331179e-01 3.09668821e-01 2.48032540e-01] [1.90331179e-01 1.90331179e-01 7.48032540e-01] [8.09668821e-01 8.09668821e-01 7.48032540e-01]] cellpar = Cell([[8.69925080479336, 2.972636168276646e-36, -9.170995069334999e-32], [1.7544261835770534e-36, 8.69925080479336, 3.2840194347004074e-18], [-8.808297416949765e-32, 1.8984290804076194e-18, 4.682666378713496]]) forces = [[ 6.77100426e-10 6.77100426e-10 2.55609478e-28] [-6.77100426e-10 -6.77100426e-10 -2.55494041e-28] [-6.77100426e-10 6.77100426e-10 2.55580619e-28] [ 6.77100426e-10 -6.77100426e-10 -2.55580619e-28] [-3.94586223e-10 1.41462426e-09 5.34029158e-28] [ 3.94586223e-10 -1.41462426e-09 -5.34029158e-28] [-1.41462426e-09 -3.94586223e-10 -1.49074106e-28] [ 1.41462426e-09 3.94586223e-10 1.48958670e-28] [ 3.94586223e-10 1.41462426e-09 5.33971439e-28] [-3.94586223e-10 -1.41462426e-09 -5.34029158e-28] [ 1.41462426e-09 -3.94586223e-10 -1.48958670e-28] [-1.41462426e-09 3.94586223e-10 1.49074106e-28] [ 2.99500870e-09 5.05115347e-09 1.90672534e-27] [-2.99500870e-09 -5.05115347e-09 -1.90672534e-27] [-5.05115347e-09 2.99500870e-09 1.13069149e-27] [ 5.05115347e-09 -2.99500870e-09 -1.13069149e-27] [-2.99500870e-09 5.05115347e-09 1.90672534e-27] [ 2.99500870e-09 -5.05115347e-09 -1.90672534e-27] [ 5.05115347e-09 2.99500870e-09 1.13074921e-27] [-5.05115347e-09 -2.99500870e-09 -1.13063377e-27] [ 6.30998745e-10 6.30998745e-10 -9.80047699e-09] [-6.30998745e-10 -6.30998745e-10 -9.80047699e-09] [-6.30998745e-10 6.30998745e-10 -9.80047699e-09] [ 6.30998745e-10 -6.30998745e-10 -9.80047699e-09] [-6.30998745e-10 6.30998745e-10 9.80047699e-09] [ 6.30998745e-10 -6.30998745e-10 9.80047699e-09] [ 6.30998745e-10 6.30998745e-10 9.80047699e-09] [-6.30998745e-10 -6.30998745e-10 9.80047699e-09]] stress = [-1.09776676e-10 -1.09776676e-10 -2.54209393e-10 4.82582451e-27 7.56459002e-35 6.43045110e-52] energy per atom = -4.136819285881853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0