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: Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_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 16:53:48 -111.564876 1.667394 BFGS: 1 16:53:48 -111.684266 1.663151 BFGS: 2 16:53:48 -111.923915 1.638115 BFGS: 3 16:53:48 -112.152036 1.622564 BFGS: 4 16:53:48 -112.371971 1.598818 BFGS: 5 16:53:48 -112.584147 1.582467 BFGS: 6 16:53:48 -112.790010 1.548768 BFGS: 7 16:53:48 -112.990722 1.524141 BFGS: 8 16:53:48 -113.185867 1.498670 BFGS: 9 16:53:48 -113.376950 1.470619 BFGS: 10 16:53:48 -113.563628 1.445613 BFGS: 11 16:53:48 -113.746199 1.411149 BFGS: 12 16:53:48 -113.925475 1.378525 BFGS: 13 16:53:48 -114.102082 1.355493 BFGS: 14 16:53:48 -114.275624 1.330821 BFGS: 15 16:53:48 -114.446802 1.301428 BFGS: 16 16:53:48 -114.615501 1.269699 BFGS: 17 16:53:48 -114.781438 1.239017 BFGS: 18 16:53:48 -114.944758 1.207274 BFGS: 19 16:53:48 -115.105310 1.176704 BFGS: 20 16:53:48 -115.262931 1.140441 BFGS: 21 16:53:48 -115.417787 1.104754 BFGS: 22 16:53:48 -115.570163 1.067698 BFGS: 23 16:53:49 -115.719626 1.031275 BFGS: 24 16:53:49 -115.866071 0.992396 BFGS: 25 16:53:49 -116.009796 0.954577 BFGS: 26 16:53:49 -116.150368 0.912687 BFGS: 27 16:53:49 -116.287549 0.870726 BFGS: 28 16:53:49 -116.421276 0.828263 BFGS: 29 16:53:49 -116.550728 0.778277 BFGS: 30 16:53:50 -116.675952 0.727837 BFGS: 31 16:53:50 -116.795844 0.674770 BFGS: 32 16:53:50 -116.910300 0.629311 BFGS: 33 16:53:50 -117.018456 0.592247 BFGS: 34 16:53:51 -117.119991 0.565003 BFGS: 35 16:53:51 -117.214007 0.530713 BFGS: 36 16:53:52 -117.299495 0.493873 BFGS: 37 16:53:52 -117.375664 0.450716 BFGS: 38 16:53:52 -117.441671 0.403666 BFGS: 39 16:53:52 -117.496989 0.347472 BFGS: 40 16:53:52 -117.540087 0.282943 BFGS: 41 16:53:52 -117.569987 0.206154 BFGS: 42 16:53:52 -117.586098 0.113256 BFGS: 43 16:53:52 -117.588657 0.063714 BFGS: 44 16:53:52 -117.589712 0.058437 BFGS: 45 16:53:52 -117.591476 0.039725 BFGS: 46 16:53:53 -117.591984 0.044365 BFGS: 47 16:53:53 -117.592175 0.051770 BFGS: 48 16:53:53 -117.592329 0.054679 BFGS: 49 16:53:53 -117.592664 0.055188 BFGS: 50 16:53:53 -117.593018 0.047602 BFGS: 51 16:53:53 -117.593317 0.033058 BFGS: 52 16:53:53 -117.593568 0.030956 BFGS: 53 16:53:53 -117.593811 0.026299 BFGS: 54 16:53:53 -117.594248 0.019826 BFGS: 55 16:53:53 -117.594440 0.017312 BFGS: 56 16:53:53 -117.594573 0.010933 BFGS: 57 16:53:53 -117.594614 0.007831 BFGS: 58 16:53:53 -117.594645 0.005054 BFGS: 59 16:53:53 -117.594660 0.004191 BFGS: 60 16:53:54 -117.594669 0.004407 BFGS: 61 16:53:54 -117.594674 0.003501 BFGS: 62 16:53:54 -117.594677 0.002565 BFGS: 63 16:53:54 -117.594679 0.002448 BFGS: 64 16:53:54 -117.594681 0.002375 BFGS: 65 16:53:54 -117.594683 0.002025 BFGS: 66 16:53:54 -117.594685 0.001838 BFGS: 67 16:53:54 -117.594687 0.001969 BFGS: 68 16:53:54 -117.594688 0.001884 BFGS: 69 16:53:54 -117.594689 0.001439 BFGS: 70 16:53:54 -117.594690 0.000787 BFGS: 71 16:53:54 -117.594690 0.000317 BFGS: 72 16:53:54 -117.594690 0.000215 BFGS: 73 16:53:54 -117.594690 0.000145 BFGS: 74 16:53:54 -117.594690 0.000074 BFGS: 75 16:53:54 -117.594690 0.000028 BFGS: 76 16:53:55 -117.594690 0.000006 BFGS: 77 16:53:55 -117.594690 0.000001 BFGS: 78 16:53:55 -117.594690 0.000000 BFGS: 79 16:53:55 -117.594690 0.000000 BFGS: 80 16:53:55 -117.594690 0.000000 Minimization converged after 80 steps. Maximum force component: 2.719360722713838e-09 eV/Angstrom Maximum stress component: 5.926830254242872e-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 = [[4.00894699e-01 4.00894699e-01 0.00000000e+00] [5.99105301e-01 5.99105301e-01 4.80105419e-33] [9.91053015e-02 9.00894699e-01 5.00000000e-01] [9.00894699e-01 9.91053015e-02 5.00000000e-01] [4.70721925e-01 1.32442874e-01 5.48691908e-33] [5.29278075e-01 8.67557126e-01 0.00000000e+00] [3.67557126e-01 9.70721925e-01 5.00000000e-01] [6.32442874e-01 2.92780747e-02 5.00000000e-01] [2.92780747e-02 6.32442874e-01 5.00000000e-01] [9.70721925e-01 3.67557126e-01 5.00000000e-01] [1.32442874e-01 4.70721925e-01 1.71466221e-33] [8.67557126e-01 5.29278075e-01 0.00000000e+00] [7.50099563e-01 5.76580525e-02 0.00000000e+00] [2.49900437e-01 9.42341947e-01 9.60210838e-33] [4.42341947e-01 2.50099563e-01 5.00000000e-01] [5.57658053e-01 7.49900437e-01 5.00000000e-01] [7.49900437e-01 5.57658053e-01 5.00000000e-01] [2.50099563e-01 4.42341947e-01 5.00000000e-01] [5.76580525e-02 7.50099563e-01 0.00000000e+00] [9.42341947e-01 2.49900437e-01 0.00000000e+00] [1.88333254e-01 1.88333254e-01 2.50950710e-01] [8.11666746e-01 8.11666746e-01 2.50950710e-01] [3.11666746e-01 6.88333254e-01 7.50950710e-01] [6.88333254e-01 3.11666746e-01 7.50950710e-01] [3.11666746e-01 6.88333254e-01 2.49049290e-01] [6.88333254e-01 3.11666746e-01 2.49049290e-01] [1.88333254e-01 1.88333254e-01 7.49049290e-01] [8.11666746e-01 8.11666746e-01 7.49049290e-01]] cellpar = Cell([[8.468461368175966, -6.347486477866478e-36, -4.484174196435141e-31], [-8.541222352479609e-37, 8.46846136817597, -2.7547173684837386e-17], [-8.843055639003708e-32, -1.4151129409447007e-17, 4.492849803359343]]) forces = [[-3.48124930e-10 -3.48124930e-10 1.13240996e-27] [ 3.48124930e-10 3.48124930e-10 -1.13242034e-27] [ 3.48124930e-10 -3.48124930e-10 1.13242034e-27] [-3.48124930e-10 3.48124930e-10 -1.13242034e-27] [ 5.41050768e-10 7.76616890e-10 -2.52622616e-27] [-5.41050768e-10 -7.76616890e-10 2.52622616e-27] [-7.76616890e-10 5.41050768e-10 -1.75993606e-27] [ 7.76616890e-10 -5.41050768e-10 1.75993606e-27] [-5.41050768e-10 7.76616890e-10 -2.52632307e-27] [ 5.41050768e-10 -7.76616890e-10 2.52632307e-27] [ 7.76616890e-10 5.41050768e-10 -1.75996375e-27] [-7.76616890e-10 -5.41050768e-10 1.75996375e-27] [ 5.77276464e-10 2.28203141e-09 -7.42324422e-27] [-5.77276464e-10 -2.28203141e-09 7.42322345e-27] [-2.28203141e-09 5.77276464e-10 -1.87785818e-27] [ 2.28203141e-09 -5.77276464e-10 1.87783050e-27] [-5.77276464e-10 2.28203141e-09 -7.42322345e-27] [ 5.77276464e-10 -2.28203141e-09 7.42325114e-27] [ 2.28203141e-09 5.77276464e-10 -1.87784088e-27] [-2.28203141e-09 -5.77276464e-10 1.87785818e-27] [ 2.79700212e-10 2.79700212e-10 2.71936072e-09] [-2.79700212e-10 -2.79700212e-10 2.71936072e-09] [-2.79700212e-10 2.79700212e-10 2.71936072e-09] [ 2.79700212e-10 -2.79700212e-10 2.71936072e-09] [-2.79700212e-10 2.79700212e-10 -2.71936072e-09] [ 2.79700212e-10 -2.79700212e-10 -2.71936072e-09] [ 2.79700212e-10 2.79700212e-10 -2.71936072e-09] [-2.79700212e-10 -2.79700212e-10 -2.71936072e-09]] stress = [-2.07672845e-11 -2.07672845e-11 -5.92683025e-11 -6.32750506e-27 6.47923966e-34 3.81638046e-50] energy per atom = -4.199810353637853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0