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_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 ==== 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 16:51:56 -107.926862 1.215868 BFGS: 1 16:51:56 -108.049165 1.217204 BFGS: 2 16:51:56 -108.346496 1.205714 BFGS: 3 16:51:56 -108.583395 1.181986 BFGS: 4 16:51:56 -108.774542 1.150410 BFGS: 5 16:51:56 -108.932021 1.112963 BFGS: 6 16:51:56 -109.065911 1.071092 BFGS: 7 16:51:56 -109.184836 1.027434 BFGS: 8 16:51:56 -109.296081 0.984866 BFGS: 9 16:51:56 -109.403964 0.943312 BFGS: 10 16:51:56 -109.510646 0.902721 BFGS: 11 16:51:56 -109.617087 0.863307 BFGS: 12 16:51:56 -109.723543 0.825256 BFGS: 13 16:51:56 -109.829785 0.799940 BFGS: 14 16:51:57 -109.935320 0.784001 BFGS: 15 16:51:57 -110.039550 0.759305 BFGS: 16 16:51:57 -110.141837 0.727310 BFGS: 17 16:51:57 -110.241545 0.689250 BFGS: 18 16:51:57 -110.338108 0.646116 BFGS: 19 16:51:57 -110.430976 0.598718 BFGS: 20 16:51:57 -110.519655 0.547988 BFGS: 21 16:51:57 -110.603778 0.496407 BFGS: 22 16:51:57 -110.683149 0.449572 BFGS: 23 16:51:57 -110.757598 0.410550 BFGS: 24 16:51:57 -110.826937 0.371299 BFGS: 25 16:51:57 -110.890945 0.340059 BFGS: 26 16:51:57 -110.949342 0.322706 BFGS: 27 16:51:57 -111.001808 0.303275 BFGS: 28 16:51:57 -111.047922 0.279598 BFGS: 29 16:51:57 -111.086820 0.248333 BFGS: 30 16:51:57 -111.117278 0.207043 BFGS: 31 16:51:57 -111.137659 0.150963 BFGS: 32 16:51:57 -111.145554 0.103364 BFGS: 33 16:51:57 -111.149071 0.101437 BFGS: 34 16:51:57 -111.158861 0.080980 BFGS: 35 16:51:57 -111.161101 0.070115 BFGS: 36 16:51:57 -111.163138 0.082270 BFGS: 37 16:51:57 -111.165750 0.085130 BFGS: 38 16:51:57 -111.169438 0.080862 BFGS: 39 16:51:57 -111.172750 0.118341 BFGS: 40 16:51:57 -111.175417 0.118741 BFGS: 41 16:51:57 -111.177658 0.091982 BFGS: 42 16:51:57 -111.179820 0.068610 BFGS: 43 16:51:57 -111.181284 0.056294 BFGS: 44 16:51:57 -111.181894 0.044317 BFGS: 45 16:51:57 -111.182183 0.038106 BFGS: 46 16:51:57 -111.182433 0.035237 BFGS: 47 16:51:57 -111.182638 0.035672 BFGS: 48 16:51:57 -111.182783 0.037635 BFGS: 49 16:51:57 -111.182911 0.039004 BFGS: 50 16:51:57 -111.183087 0.038663 BFGS: 51 16:51:57 -111.183354 0.034803 BFGS: 52 16:51:57 -111.183709 0.026446 BFGS: 53 16:51:57 -111.184068 0.031346 BFGS: 54 16:51:57 -111.184327 0.023255 BFGS: 55 16:51:57 -111.184476 0.013672 BFGS: 56 16:51:57 -111.184554 0.012921 BFGS: 57 16:51:57 -111.184606 0.010827 BFGS: 58 16:51:57 -111.184653 0.008238 BFGS: 59 16:51:57 -111.184686 0.004642 BFGS: 60 16:51:57 -111.184698 0.001233 BFGS: 61 16:51:57 -111.184700 0.000344 BFGS: 62 16:51:57 -111.184700 0.000086 BFGS: 63 16:51:57 -111.184700 0.000047 BFGS: 64 16:51:57 -111.184700 0.000032 BFGS: 65 16:51:57 -111.184700 0.000024 BFGS: 66 16:51:57 -111.184700 0.000013 BFGS: 67 16:51:57 -111.184700 0.000003 BFGS: 68 16:51:57 -111.184700 0.000000 BFGS: 69 16:51:57 -111.184700 0.000000 BFGS: 70 16:51:57 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3451560049278497e-09 eV/Angstrom Maximum stress component: 4.8195933857111914e-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 6.68936723e-34] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 2.75936398e-33] [5.30954449e-01 8.67209238e-01 1.33787345e-33] [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 1.33787345e-33] [8.67209238e-01 5.30954449e-01 0.00000000e+00] [7.50577721e-01 5.62300088e-02 5.76957924e-33] [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] [5.62300088e-02 7.50577721e-01 0.00000000e+00] [9.43769991e-01 2.49422279e-01 1.50510763e-33] [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([[8.601912354521271, 7.940459231474769e-36, 2.1739906329637074e-31], [6.168497609091561e-36, 8.601912354521259, -2.139435667623287e-17], [3.102419014013056e-32, -1.108352227087781e-17, 4.606546184228415]]) forces = [[-5.00539509e-11 -5.00539509e-11 1.24492326e-28] [ 5.00539509e-11 5.00539509e-11 -1.24485229e-28] [ 5.00539509e-11 -5.00539509e-11 1.24489554e-28] [-5.00539509e-11 5.00539509e-11 -1.24489665e-28] [ 1.04380818e-10 2.34515600e-09 -5.83278485e-27] [-1.04380818e-10 -2.34515600e-09 5.83278485e-27] [-2.34515600e-09 1.04380818e-10 -2.59612091e-28] [ 2.34515600e-09 -1.04380818e-10 2.59610317e-28] [-1.04380818e-10 2.34515600e-09 -5.83278840e-27] [ 1.04380818e-10 -2.34515600e-09 5.83278485e-27] [ 2.34515600e-09 1.04380818e-10 -2.59612091e-28] [-2.34515600e-09 -1.04380818e-10 2.59612091e-28] [ 1.92515143e-12 1.02165887e-10 -2.54116504e-28] [-1.92515143e-12 -1.02165887e-10 2.54089001e-28] [-1.02165887e-10 1.92515143e-12 -4.78639070e-30] [ 1.02165887e-10 -1.92515143e-12 4.79526258e-30] [-1.92515143e-12 1.02165887e-10 -2.54096098e-28] [ 1.92515143e-12 -1.02165887e-10 2.54110293e-28] [ 1.02165887e-10 1.92515143e-12 -4.79171383e-30] [-1.02165887e-10 -1.92515143e-12 4.78461632e-30] [-1.27240850e-10 -1.27240850e-10 1.68316768e-09] [ 1.27240850e-10 1.27240850e-10 1.68316768e-09] [ 1.27240850e-10 -1.27240850e-10 1.68316768e-09] [-1.27240850e-10 1.27240850e-10 1.68316768e-09] [ 1.27240850e-10 -1.27240850e-10 -1.68316768e-09] [-1.27240850e-10 1.27240850e-10 -1.68316768e-09] [-1.27240850e-10 -1.27240850e-10 -1.68316768e-09] [ 1.27240850e-10 1.27240850e-10 -1.68316768e-09]] stress = [-4.81959339e-11 -4.81959339e-11 -1.11395836e-11 -1.87017004e-26 3.03074548e-43 7.20778455e-59] energy per atom = -3.970882134269864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26