element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:27:32 0.125861 0.1063 BFGS: 1 15:27:32 0.125355 0.1068 BFGS: 2 15:27:32 0.106965 0.1199 BFGS: 3 15:27:32 0.086643 0.1229 BFGS: 4 15:27:32 0.066735 0.1131 BFGS: 5 15:27:32 0.050039 0.0877 BFGS: 6 15:27:32 0.038794 0.0588 BFGS: 7 15:27:32 0.032579 0.0376 BFGS: 8 15:27:32 0.030521 0.0285 BFGS: 9 15:27:32 0.030413 0.0277 BFGS: 10 15:27:32 0.030385 0.0274 BFGS: 11 15:27:32 0.030315 0.0265 BFGS: 12 15:27:32 0.030156 0.0246 BFGS: 13 15:27:32 0.029804 0.0203 BFGS: 14 15:27:32 0.029263 0.0145 BFGS: 15 15:27:32 0.028789 0.0105 BFGS: 16 15:27:32 0.028434 0.0080 BFGS: 17 15:27:32 0.028145 0.0069 BFGS: 18 15:27:32 0.027883 0.0064 BFGS: 19 15:27:32 0.027632 0.0064 BFGS: 20 15:27:32 0.027374 0.0068 BFGS: 21 15:27:32 0.027079 0.0078 BFGS: 22 15:27:32 0.026693 0.0094 BFGS: 23 15:27:32 0.026112 0.0123 BFGS: 24 15:27:32 0.025086 0.0174 BFGS: 25 15:27:32 0.022944 0.0273 BFGS: 26 15:27:32 0.017867 0.0444 BFGS: 27 15:27:32 0.008271 0.0560 BFGS: 28 15:27:32 -0.003023 0.0522 BFGS: 29 15:27:32 -0.011705 0.0320 BFGS: 30 15:27:32 -0.016045 0.0132 BFGS: 31 15:27:32 -0.017210 0.0048 BFGS: 32 15:27:32 -0.017452 0.0019 BFGS: 33 15:27:32 -0.017509 0.0007 BFGS: 34 15:27:32 -0.017522 0.0003 BFGS: 35 15:27:32 -0.017525 0.0001 BFGS: 36 15:27:32 -0.017526 0.0000 BFGS: 37 15:27:32 -0.017526 0.0000 BFGS: 38 15:27:32 -0.017526 0.0000 BFGS: 39 15:27:32 -0.017526 0.0000 BFGS: 40 15:27:32 -0.017526 0.0000 BFGS: 41 15:27:32 -0.017526 0.0000 BFGS: 42 15:27:32 -0.017526 0.0000 BFGS: 43 15:27:32 -0.017526 0.0000 BFGS: 44 15:27:32 -0.017526 0.0000 BFGS: 45 15:27:32 -0.017526 0.0000 Minimization converged after 45 steps. Maximum force component: 4.137526586069549e-09 eV/Angstrom Maximum stress component: 1.639016562230916e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61050492] [0.66666666 0.33333334 0.11050492] [0.66666666 0.33333334 0.38949508] [0.33333333 0.66666667 0.88949508]] cellpar = Cell([[4.032950180596365, -1.1390137320435594e-17, -1.3279172510147777e-35], [-2.0164750902981825, 3.492637308593486, -2.5978764422481197e-35], [-5.533591089274345e-36, -1.3551811844103433e-34, 13.61812495676163]]) forces = [[ 3.85968104e-42 -6.64107788e-42 -4.13752659e-09] [ 3.85968104e-42 5.05286254e-42 -4.13752659e-09] [-3.85968104e-42 -5.05286254e-42 4.13752659e-09] [-3.85968104e-42 6.64107788e-42 4.13752659e-09]] stress = [-1.09978916e-42 -1.09978916e-42 -1.63901656e-10 7.63650309e-43 -6.98994766e-44 2.85035135e-58] energy per atom = -1.0869430355775478e-13 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 15:27:33 -8.777461 0.5720 BFGS: 1 15:27:33 -8.796131 0.5686 BFGS: 2 15:27:33 -8.820116 0.5474 BFGS: 3 15:27:33 -8.869853 0.8866 BFGS: 4 15:27:33 -8.917675 1.0844 BFGS: 5 15:27:33 -8.965391 1.1011 BFGS: 6 15:27:33 -9.010929 1.0113 BFGS: 7 15:27:33 -9.051977 0.8760 BFGS: 8 15:27:33 -9.087500 0.7325 BFGS: 9 15:27:33 -9.117738 0.5987 BFGS: 10 15:27:33 -9.143496 0.4832 BFGS: 11 15:27:33 -9.165817 0.3897 BFGS: 12 15:27:33 -9.185790 0.3192 BFGS: 13 15:27:33 -9.204423 0.3012 BFGS: 14 15:27:33 -9.222305 0.2882 BFGS: 15 15:27:33 -9.239671 0.2770 BFGS: 16 15:27:33 -9.256468 0.2657 BFGS: 17 15:27:33 -9.272580 0.2532 BFGS: 18 15:27:33 -9.287872 0.2387 BFGS: 19 15:27:33 -9.302194 0.2218 BFGS: 20 15:27:33 -9.315457 0.2047 BFGS: 21 15:27:33 -9.327837 0.1905 BFGS: 22 15:27:33 -9.339577 0.1796 BFGS: 23 15:27:33 -9.350890 0.1716 BFGS: 24 15:27:33 -9.361822 0.1730 BFGS: 25 15:27:33 -9.372382 0.1766 BFGS: 26 15:27:33 -9.382567 0.1809 BFGS: 27 15:27:33 -9.392373 0.1851 BFGS: 28 15:27:33 -9.401794 0.1887 BFGS: 29 15:27:33 -9.410820 0.1914 BFGS: 30 15:27:33 -9.419442 0.1931 BFGS: 31 15:27:33 -9.427652 0.1937 BFGS: 32 15:27:33 -9.435440 0.1932 BFGS: 33 15:27:33 -9.442770 0.1915 BFGS: 34 15:27:33 -9.449523 0.1872 BFGS: 35 15:27:33 -9.455566 0.1784 BFGS: 36 15:27:33 -9.460808 0.1620 BFGS: 37 15:27:33 -9.465264 0.1399 BFGS: 38 15:27:33 -9.468976 0.1165 BFGS: 39 15:27:33 -9.472001 0.0940 BFGS: 40 15:27:33 -9.474407 0.0734 BFGS: 41 15:27:33 -9.476266 0.0551 BFGS: 42 15:27:33 -9.477648 0.0395 BFGS: 43 15:27:33 -9.478626 0.0265 BFGS: 44 15:27:33 -9.479270 0.0163 BFGS: 45 15:27:33 -9.479651 0.0086 BFGS: 46 15:27:33 -9.479838 0.0035 BFGS: 47 15:27:33 -9.479891 0.0014 BFGS: 48 15:27:33 -9.479903 0.0006 BFGS: 49 15:27:33 -9.479905 0.0002 BFGS: 50 15:27:33 -9.479906 0.0001 BFGS: 51 15:27:33 -9.479906 0.0000 BFGS: 52 15:27:34 -9.479906 0.0000 BFGS: 53 15:27:34 -9.479906 0.0000 BFGS: 54 15:27:34 -9.479906 0.0000 BFGS: 55 15:27:34 -9.479906 0.0000 BFGS: 56 15:27:34 -9.479906 0.0000 BFGS: 57 15:27:34 -9.479906 0.0000 BFGS: 58 15:27:34 -9.479906 0.0000 BFGS: 59 15:27:34 -9.479906 0.0000 BFGS: 60 15:27:34 -9.479906 0.0000 Minimization converged after 60 steps. Maximum force component: 2.202752488696799e-09 eV/Angstrom Maximum stress component: 4.857062461157579e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68976606] [0.66666666 0.33333334 0.18976606] [0.66666666 0.33333334 0.31023394] [0.33333333 0.66666667 0.81023394]] cellpar = Cell([[5.198555354274552, -4.2364227970823714e-17, 3.129704145952759e-36], [-2.599277677137276, 4.502080999781373, -1.3361548271554577e-36], [5.978180441002252e-36, 4.7220376429543643e-35, 6.138082658551262]]) forces = [[-1.05921789e-36 -4.23373680e-37 -2.20275249e-09] [-4.56278477e-36 1.12899642e-36 -2.20275249e-09] [ 1.05921789e-36 4.23373680e-37 2.20275249e-09] [ 4.56278477e-36 -1.12899642e-36 2.20275249e-09]] stress = [-1.63130717e-11 -1.63130717e-11 -4.85706246e-11 -6.80604039e-39 3.92946882e-39 -1.45643275e-27] energy per atom = -2.36559501398054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1