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 15:34:46 0.125861 0.106282 BFGS: 1 15:34:46 0.125355 0.106810 BFGS: 2 15:34:46 0.106965 0.119910 BFGS: 3 15:34:46 0.086643 0.122916 BFGS: 4 15:34:46 0.066735 0.113100 BFGS: 5 15:34:46 0.050039 0.087696 BFGS: 6 15:34:46 0.038794 0.058817 BFGS: 7 15:34:46 0.032579 0.037598 BFGS: 8 15:34:46 0.030521 0.028512 BFGS: 9 15:34:46 0.030413 0.027703 BFGS: 10 15:34:46 0.030385 0.027392 BFGS: 11 15:34:46 0.030315 0.026546 BFGS: 12 15:34:46 0.030156 0.024579 BFGS: 13 15:34:46 0.029804 0.020341 BFGS: 14 15:34:46 0.029263 0.014544 BFGS: 15 15:34:46 0.028789 0.010453 BFGS: 16 15:34:46 0.028434 0.007969 BFGS: 17 15:34:46 0.028145 0.006913 BFGS: 18 15:34:46 0.027883 0.006403 BFGS: 19 15:34:46 0.027632 0.006379 BFGS: 20 15:34:46 0.027374 0.006816 BFGS: 21 15:34:46 0.027079 0.007756 BFGS: 22 15:34:46 0.026693 0.009407 BFGS: 23 15:34:46 0.026112 0.012257 BFGS: 24 15:34:46 0.025086 0.017396 BFGS: 25 15:34:46 0.022944 0.027343 BFGS: 26 15:34:46 0.017867 0.044378 BFGS: 27 15:34:46 0.008271 0.056027 BFGS: 28 15:34:46 -0.003023 0.052209 BFGS: 29 15:34:46 -0.011705 0.032014 BFGS: 30 15:34:46 -0.016045 0.013218 BFGS: 31 15:34:46 -0.017210 0.004816 BFGS: 32 15:34:46 -0.017452 0.001854 BFGS: 33 15:34:46 -0.017509 0.000702 BFGS: 34 15:34:46 -0.017522 0.000268 BFGS: 35 15:34:46 -0.017525 0.000102 BFGS: 36 15:34:46 -0.017526 0.000039 BFGS: 37 15:34:46 -0.017526 0.000015 BFGS: 38 15:34:46 -0.017526 0.000006 BFGS: 39 15:34:46 -0.017526 0.000002 BFGS: 40 15:34:46 -0.017526 0.000001 BFGS: 41 15:34:46 -0.017526 0.000000 BFGS: 42 15:34:46 -0.017526 0.000000 BFGS: 43 15:34:46 -0.017526 0.000000 BFGS: 44 15:34:46 -0.017526 0.000000 BFGS: 45 15:34:46 -0.017526 0.000000 Minimization converged after 45 steps. Maximum force component: 4.13752658628434e-09 eV/Angstrom Maximum stress component: 1.6390165623158663e-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([[4.032950180596489, -4.8767127802416414e-18, 2.3438110731982338e-34], [-2.0164750902982447, 3.4926373085935967, 2.8363499119310898e-34], [-5.592041190382357e-35, -6.3271838172815695e-34, 13.618124956761879]]) forces = [[ 7.73298962e-42 1.92235652e-43 -4.13752659e-09] [-3.84100978e-42 -4.81945310e-42 -4.13752659e-09] [ 3.84100978e-42 4.81945310e-42 4.13752659e-09] [-7.73298962e-42 -1.92235652e-43 4.13752659e-09]] stress = [-6.21030211e-43 -6.21030211e-43 -1.63901656e-10 1.87610888e-43 6.79997933e-44 2.49080631e-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 15:34:48 -8.777461 0.571952 BFGS: 1 15:34:48 -8.796131 0.568569 BFGS: 2 15:34:48 -8.820116 0.547392 BFGS: 3 15:34:48 -8.869853 0.886639 BFGS: 4 15:34:48 -8.917675 1.084374 BFGS: 5 15:34:48 -8.965391 1.101110 BFGS: 6 15:34:48 -9.010929 1.011333 BFGS: 7 15:34:48 -9.051977 0.875959 BFGS: 8 15:34:48 -9.087500 0.732550 BFGS: 9 15:34:48 -9.117738 0.598716 BFGS: 10 15:34:48 -9.143496 0.483226 BFGS: 11 15:34:48 -9.165817 0.389672 BFGS: 12 15:34:48 -9.185790 0.319156 BFGS: 13 15:34:48 -9.204423 0.301226 BFGS: 14 15:34:48 -9.222305 0.288229 BFGS: 15 15:34:48 -9.239671 0.276982 BFGS: 16 15:34:48 -9.256468 0.265680 BFGS: 17 15:34:48 -9.272580 0.253151 BFGS: 18 15:34:48 -9.287872 0.238671 BFGS: 19 15:34:48 -9.302194 0.221789 BFGS: 20 15:34:48 -9.315457 0.204721 BFGS: 21 15:34:48 -9.327837 0.190478 BFGS: 22 15:34:48 -9.339577 0.179647 BFGS: 23 15:34:48 -9.350890 0.171643 BFGS: 24 15:34:48 -9.361822 0.173043 BFGS: 25 15:34:48 -9.372382 0.176634 BFGS: 26 15:34:49 -9.382567 0.180941 BFGS: 27 15:34:49 -9.392373 0.185123 BFGS: 28 15:34:49 -9.401794 0.188702 BFGS: 29 15:34:49 -9.410820 0.191415 BFGS: 30 15:34:49 -9.419442 0.193114 BFGS: 31 15:34:49 -9.427652 0.193717 BFGS: 32 15:34:49 -9.435440 0.193177 BFGS: 33 15:34:49 -9.442770 0.191460 BFGS: 34 15:34:49 -9.449523 0.187215 BFGS: 35 15:34:49 -9.455566 0.178418 BFGS: 36 15:34:49 -9.460808 0.161966 BFGS: 37 15:34:49 -9.465264 0.139880 BFGS: 38 15:34:49 -9.468976 0.116509 BFGS: 39 15:34:49 -9.472001 0.093997 BFGS: 40 15:34:49 -9.474407 0.073380 BFGS: 41 15:34:49 -9.476266 0.055144 BFGS: 42 15:34:49 -9.477648 0.039506 BFGS: 43 15:34:49 -9.478626 0.026543 BFGS: 44 15:34:49 -9.479270 0.016260 BFGS: 45 15:34:49 -9.479651 0.008616 BFGS: 46 15:34:49 -9.479838 0.003524 BFGS: 47 15:34:49 -9.479891 0.001366 BFGS: 48 15:34:49 -9.479903 0.000575 BFGS: 49 15:34:49 -9.479905 0.000231 BFGS: 50 15:34:49 -9.479906 0.000086 BFGS: 51 15:34:49 -9.479906 0.000030 BFGS: 52 15:34:49 -9.479906 0.000011 BFGS: 53 15:34:49 -9.479906 0.000004 BFGS: 54 15:34:49 -9.479906 0.000002 BFGS: 55 15:34:49 -9.479906 0.000001 BFGS: 56 15:34:49 -9.479906 0.000000 BFGS: 57 15:34:49 -9.479906 0.000000 BFGS: 58 15:34:49 -9.479906 0.000000 BFGS: 59 15:34:49 -9.479906 0.000000 BFGS: 60 15:34:49 -9.479906 0.000000 Minimization converged after 60 steps. Maximum force component: 2.2027205122989587e-09 eV/Angstrom Maximum stress component: 4.8570295514916463e-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([[5.198555354274519, -4.041770083639501e-17, 2.7049078107720836e-36], [-2.5992776771372594, 4.502080999781347, 1.018070311163138e-35], [-1.3189506917613645e-35, 1.012996982320464e-34, 6.138082658551234]]) forces = [[ 2.52582728e-36 1.41124518e-37 -2.20272051e-09] [-1.14069619e-36 1.97574372e-36 -2.20272051e-09] [-2.52582728e-36 -1.41124518e-37 2.20272051e-09] [ 1.14069619e-36 -1.97574372e-36 2.20272051e-09]] stress = [-1.63130717e-11 -1.63130717e-11 -4.85702955e-11 -1.81494418e-38 -7.85893881e-39 3.16700012e-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