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 10:53:49 -111.564876 1.667394 BFGS: 1 10:53:49 -111.684266 1.663151 BFGS: 2 10:53:49 -111.923915 1.638115 BFGS: 3 10:53:50 -112.152036 1.622564 BFGS: 4 10:53:50 -112.371971 1.598818 BFGS: 5 10:53:50 -112.584147 1.582467 BFGS: 6 10:53:51 -112.790010 1.548768 BFGS: 7 10:53:51 -112.990722 1.524141 BFGS: 8 10:53:51 -113.185867 1.498670 BFGS: 9 10:53:52 -113.376950 1.470619 BFGS: 10 10:53:52 -113.563628 1.445613 BFGS: 11 10:53:53 -113.746199 1.411149 BFGS: 12 10:53:53 -113.925475 1.378525 BFGS: 13 10:53:53 -114.102082 1.355493 BFGS: 14 10:53:54 -114.275624 1.330821 BFGS: 15 10:53:54 -114.446802 1.301428 BFGS: 16 10:53:54 -114.615501 1.269699 BFGS: 17 10:53:55 -114.781438 1.239017 BFGS: 18 10:53:55 -114.944758 1.207274 BFGS: 19 10:53:55 -115.105310 1.176704 BFGS: 20 10:53:56 -115.262931 1.140441 BFGS: 21 10:53:56 -115.417787 1.104754 BFGS: 22 10:53:56 -115.570163 1.067698 BFGS: 23 10:53:57 -115.719626 1.031275 BFGS: 24 10:53:57 -115.866071 0.992396 BFGS: 25 10:53:57 -116.009796 0.954577 BFGS: 26 10:53:58 -116.150368 0.912687 BFGS: 27 10:53:58 -116.287549 0.870726 BFGS: 28 10:53:59 -116.421276 0.828263 BFGS: 29 10:53:59 -116.550728 0.778277 BFGS: 30 10:53:59 -116.675952 0.727837 BFGS: 31 10:54:00 -116.795844 0.674770 BFGS: 32 10:54:00 -116.910300 0.629311 BFGS: 33 10:54:01 -117.018456 0.592247 BFGS: 34 10:54:01 -117.119991 0.565003 BFGS: 35 10:54:01 -117.214007 0.530713 BFGS: 36 10:54:02 -117.299495 0.493873 BFGS: 37 10:54:02 -117.375664 0.450716 BFGS: 38 10:54:02 -117.441671 0.403666 BFGS: 39 10:54:03 -117.496989 0.347472 BFGS: 40 10:54:03 -117.540087 0.282943 BFGS: 41 10:54:04 -117.569987 0.206154 BFGS: 42 10:54:04 -117.586098 0.113256 BFGS: 43 10:54:04 -117.588657 0.063714 BFGS: 44 10:54:05 -117.589712 0.058437 BFGS: 45 10:54:05 -117.591476 0.039725 BFGS: 46 10:54:05 -117.591984 0.044365 BFGS: 47 10:54:06 -117.592175 0.051770 BFGS: 48 10:54:06 -117.592329 0.054679 BFGS: 49 10:54:06 -117.592664 0.055188 BFGS: 50 10:54:07 -117.593018 0.047602 BFGS: 51 10:54:07 -117.593317 0.033058 BFGS: 52 10:54:07 -117.593568 0.030956 BFGS: 53 10:54:08 -117.593811 0.026299 BFGS: 54 10:54:08 -117.594248 0.019826 BFGS: 55 10:54:08 -117.594440 0.017312 BFGS: 56 10:54:09 -117.594573 0.010933 BFGS: 57 10:54:09 -117.594614 0.007831 BFGS: 58 10:54:09 -117.594645 0.005054 BFGS: 59 10:54:10 -117.594660 0.004191 BFGS: 60 10:54:10 -117.594669 0.004407 BFGS: 61 10:54:10 -117.594674 0.003501 BFGS: 62 10:54:11 -117.594677 0.002565 BFGS: 63 10:54:11 -117.594679 0.002448 BFGS: 64 10:54:11 -117.594681 0.002375 BFGS: 65 10:54:12 -117.594683 0.002025 BFGS: 66 10:54:12 -117.594685 0.001838 BFGS: 67 10:54:12 -117.594687 0.001969 BFGS: 68 10:54:13 -117.594688 0.001884 BFGS: 69 10:54:13 -117.594689 0.001439 BFGS: 70 10:54:13 -117.594690 0.000787 BFGS: 71 10:54:14 -117.594690 0.000317 BFGS: 72 10:54:14 -117.594690 0.000215 BFGS: 73 10:54:15 -117.594690 0.000145 BFGS: 74 10:54:15 -117.594690 0.000074 BFGS: 75 10:54:15 -117.594690 0.000028 BFGS: 76 10:54:16 -117.594690 0.000006 BFGS: 77 10:54:16 -117.594690 0.000001 BFGS: 78 10:54:16 -117.594690 0.000000 BFGS: 79 10:54:17 -117.594690 0.000000 BFGS: 80 10:54:17 -117.594690 0.000000 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