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 17:40:54 -111.564876 1.6674 BFGS: 1 17:40:54 -111.684266 1.6632 BFGS: 2 17:40:55 -111.923915 1.6381 BFGS: 3 17:40:55 -112.152036 1.6226 BFGS: 4 17:40:55 -112.371971 1.5988 BFGS: 5 17:40:55 -112.584147 1.5825 BFGS: 6 17:40:55 -112.790010 1.5488 BFGS: 7 17:40:55 -112.990722 1.5241 BFGS: 8 17:40:55 -113.185867 1.4987 BFGS: 9 17:40:55 -113.376950 1.4706 BFGS: 10 17:40:55 -113.563628 1.4456 BFGS: 11 17:40:55 -113.746199 1.4111 BFGS: 12 17:40:55 -113.925475 1.3785 BFGS: 13 17:40:55 -114.102082 1.3555 BFGS: 14 17:40:55 -114.275624 1.3308 BFGS: 15 17:40:55 -114.446802 1.3014 BFGS: 16 17:40:55 -114.615501 1.2697 BFGS: 17 17:40:55 -114.781438 1.2390 BFGS: 18 17:40:55 -114.944758 1.2073 BFGS: 19 17:40:55 -115.105310 1.1767 BFGS: 20 17:40:55 -115.262931 1.1404 BFGS: 21 17:40:55 -115.417787 1.1048 BFGS: 22 17:40:55 -115.570163 1.0677 BFGS: 23 17:40:55 -115.719626 1.0313 BFGS: 24 17:40:55 -115.866071 0.9924 BFGS: 25 17:40:55 -116.009796 0.9546 BFGS: 26 17:40:55 -116.150368 0.9127 BFGS: 27 17:40:55 -116.287549 0.8707 BFGS: 28 17:40:55 -116.421276 0.8283 BFGS: 29 17:40:55 -116.550728 0.7783 BFGS: 30 17:40:55 -116.675952 0.7278 BFGS: 31 17:40:55 -116.795844 0.6748 BFGS: 32 17:40:55 -116.910300 0.6293 BFGS: 33 17:40:55 -117.018456 0.5922 BFGS: 34 17:40:55 -117.119991 0.5650 BFGS: 35 17:40:55 -117.214007 0.5307 BFGS: 36 17:40:55 -117.299495 0.4939 BFGS: 37 17:40:55 -117.375664 0.4507 BFGS: 38 17:40:55 -117.441671 0.4037 BFGS: 39 17:40:55 -117.496989 0.3475 BFGS: 40 17:40:55 -117.540087 0.2829 BFGS: 41 17:40:55 -117.569987 0.2062 BFGS: 42 17:40:55 -117.586098 0.1133 BFGS: 43 17:40:55 -117.588657 0.0637 BFGS: 44 17:40:55 -117.589712 0.0584 BFGS: 45 17:40:55 -117.591476 0.0397 BFGS: 46 17:40:55 -117.591984 0.0444 BFGS: 47 17:40:55 -117.592175 0.0518 BFGS: 48 17:40:55 -117.592329 0.0547 BFGS: 49 17:40:55 -117.592664 0.0552 BFGS: 50 17:40:55 -117.593018 0.0476 BFGS: 51 17:40:55 -117.593317 0.0331 BFGS: 52 17:40:55 -117.593568 0.0310 BFGS: 53 17:40:55 -117.593811 0.0263 BFGS: 54 17:40:55 -117.594248 0.0198 BFGS: 55 17:40:56 -117.594440 0.0173 BFGS: 56 17:40:56 -117.594573 0.0109 BFGS: 57 17:40:56 -117.594614 0.0078 BFGS: 58 17:40:56 -117.594645 0.0051 BFGS: 59 17:40:56 -117.594660 0.0042 BFGS: 60 17:40:56 -117.594669 0.0044 BFGS: 61 17:40:56 -117.594674 0.0035 BFGS: 62 17:40:56 -117.594677 0.0026 BFGS: 63 17:40:56 -117.594679 0.0024 BFGS: 64 17:40:56 -117.594681 0.0024 BFGS: 65 17:40:56 -117.594683 0.0020 BFGS: 66 17:40:56 -117.594685 0.0018 BFGS: 67 17:40:56 -117.594687 0.0020 BFGS: 68 17:40:56 -117.594688 0.0019 BFGS: 69 17:40:56 -117.594689 0.0014 BFGS: 70 17:40:56 -117.594690 0.0008 BFGS: 71 17:40:56 -117.594690 0.0003 BFGS: 72 17:40:56 -117.594690 0.0002 BFGS: 73 17:40:56 -117.594690 0.0001 BFGS: 74 17:40:56 -117.594690 0.0001 BFGS: 75 17:40:56 -117.594690 0.0000 BFGS: 76 17:40:56 -117.594690 0.0000 BFGS: 77 17:40:56 -117.594690 0.0000 BFGS: 78 17:40:56 -117.594690 0.0000 BFGS: 79 17:40:56 -117.594690 0.0000 BFGS: 80 17:40:56 -117.594690 0.0000 Minimization converged after 80 steps. Maximum force component: 2.7193762909896744e-09 eV/Angstrom Maximum stress component: 5.926759899485142e-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 3.42932442e-34] [9.91053015e-02 9.00894699e-01 5.00000000e-01] [9.00894699e-01 9.91053015e-02 5.00000000e-01] [4.70721925e-01 1.32442874e-01 0.00000000e+00] [5.29278075e-01 8.67557126e-01 2.05759465e-33] [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 0.00000000e+00] [8.67557126e-01 5.29278075e-01 1.08881050e-32] [7.50099563e-01 5.76580525e-02 4.85463738e-33] [2.49900437e-01 9.42341947e-01 0.00000000e+00] [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 9.08770972e-33] [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([[8.46846136817597, 1.5909550926936608e-36, 1.301682983991932e-31], [-4.996560593990141e-37, 8.468461368175968, -6.319820621528053e-18], [1.2426126880801117e-31, -3.225456956153514e-18, 4.492849803359344]]) forces = [[-3.48119376e-10 -3.48119376e-10 2.59793593e-28] [ 3.48119376e-10 3.48119376e-10 -2.59807438e-28] [ 3.48119376e-10 -3.48119376e-10 2.59821283e-28] [-3.48119376e-10 3.48119376e-10 -2.59793593e-28] [ 5.41047481e-10 7.76620940e-10 -5.79546902e-28] [-5.41047481e-10 -7.76620940e-10 5.79602280e-28] [-7.76620940e-10 5.41047481e-10 -4.03771462e-28] [ 7.76620940e-10 -5.41047481e-10 4.03812996e-28] [-5.41047481e-10 7.76620940e-10 -5.79629970e-28] [ 5.41047481e-10 -7.76620940e-10 5.79574591e-28] [ 7.76620940e-10 5.41047481e-10 -4.03826840e-28] [-7.76620940e-10 -5.41047481e-10 4.03771462e-28] [ 5.77277784e-10 2.28203590e-09 -1.70305932e-27] [-5.77277784e-10 -2.28203590e-09 1.70308701e-27] [-2.28203590e-09 5.77277784e-10 -4.30753937e-28] [ 2.28203590e-09 -5.77277784e-10 4.30809316e-28] [-5.77277784e-10 2.28203590e-09 -1.70305932e-27] [ 5.77277784e-10 -2.28203590e-09 1.70303163e-27] [ 2.28203590e-09 5.77277784e-10 -4.30809316e-28] [-2.28203590e-09 -5.77277784e-10 4.30892384e-28] [ 2.79701288e-10 2.79701288e-10 2.71937629e-09] [-2.79701288e-10 -2.79701288e-10 2.71937629e-09] [-2.79701288e-10 2.79701288e-10 2.71937629e-09] [ 2.79701288e-10 -2.79701288e-10 2.71937629e-09] [-2.79701288e-10 2.79701288e-10 -2.71937629e-09] [ 2.79701288e-10 -2.79701288e-10 -2.71937629e-09] [ 2.79701288e-10 2.79701288e-10 -2.71937629e-09] [-2.79701288e-10 -2.79701288e-10 -2.71937629e-09]] stress = [-2.07669508e-11 -2.07669508e-11 -5.92675990e-11 1.45079698e-27 -1.61980991e-34 9.54095115e-51] energy per atom = -4.19981035363785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0