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: MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 ==== 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 15:34:56 -0.024687 0.046128 BFGS: 1 15:34:56 -0.024721 0.046205 BFGS: 2 15:34:56 -0.027438 0.052553 BFGS: 3 15:34:57 -0.030582 0.059961 BFGS: 4 15:34:57 -0.034226 0.068603 BFGS: 5 15:34:57 -0.038459 0.078688 BFGS: 6 15:34:57 -0.043388 0.090456 BFGS: 7 15:34:57 -0.049138 0.104191 BFGS: 8 15:34:57 -0.055862 0.120228 BFGS: 9 15:34:57 -0.063742 0.138961 BFGS: 10 15:34:57 -0.073001 0.160859 BFGS: 11 15:34:57 -0.083909 0.186479 BFGS: 12 15:34:57 -0.096795 0.216486 BFGS: 13 15:34:57 -0.112068 0.251676 BFGS: 14 15:34:57 -0.130228 0.293005 BFGS: 15 15:34:57 -0.151899 0.341621 BFGS: 16 15:34:57 -0.177854 0.398907 BFGS: 17 15:34:57 -0.209059 0.466525 BFGS: 18 15:34:57 -0.246722 0.546469 BFGS: 19 15:34:57 -0.292350 0.641120 BFGS: 20 15:34:57 -0.347826 0.753302 BFGS: 21 15:34:57 -0.415492 0.886317 BFGS: 22 15:34:57 -0.498237 1.043965 BFGS: 23 15:34:57 -0.599598 1.230493 BFGS: 24 15:34:57 -0.723834 1.450473 BFGS: 25 15:34:57 -0.875976 1.708527 BFGS: 26 15:34:57 -1.061811 2.008886 BFGS: 27 15:34:57 -1.287764 2.354724 BFGS: 28 15:34:57 -1.560666 2.747273 BFGS: 29 15:34:57 -1.887378 3.184735 BFGS: 30 15:34:57 -2.274284 3.661079 BFGS: 31 15:34:57 -2.726680 4.164772 BFGS: 32 15:34:57 -3.248066 4.677522 BFGS: 33 15:34:57 -3.839350 5.172994 BFGS: 34 15:34:57 -4.497907 5.615472 BFGS: 35 15:34:57 -5.216440 5.958363 BFGS: 36 15:34:57 -5.981580 6.142428 BFGS: 37 15:34:57 -6.772153 6.093417 BFGS: 38 15:34:57 -7.558561 5.716654 BFGS: 39 15:34:57 -8.294744 4.889541 BFGS: 40 15:34:57 -8.911031 3.448278 BFGS: 41 15:34:57 -9.298036 1.147354 BFGS: 42 15:34:57 -9.344854 0.772314 BFGS: 43 15:34:57 -9.352161 0.233820 BFGS: 44 15:34:57 -9.354236 0.201553 BFGS: 45 15:34:57 -9.373541 0.158627 BFGS: 46 15:34:57 -9.390981 0.133034 BFGS: 47 15:34:57 -9.406020 0.133533 BFGS: 48 15:34:57 -9.418479 0.188489 BFGS: 49 15:34:57 -9.428591 0.240491 BFGS: 50 15:34:57 -9.436771 0.281409 BFGS: 51 15:34:57 -9.443489 0.306070 BFGS: 52 15:34:57 -9.449179 0.311394 BFGS: 53 15:34:57 -9.454162 0.296825 BFGS: 54 15:34:57 -9.458594 0.265167 BFGS: 55 15:34:57 -9.462472 0.223440 BFGS: 56 15:34:57 -9.465734 0.181730 BFGS: 57 15:34:57 -9.468389 0.147404 BFGS: 58 15:34:57 -9.470540 0.120801 BFGS: 59 15:34:57 -9.472305 0.101176 BFGS: 60 15:34:57 -9.476345 0.190923 BFGS: 61 15:34:57 -9.479986 0.023432 BFGS: 62 15:34:57 -9.479995 0.013910 BFGS: 63 15:34:57 -9.480000 0.000024 BFGS: 64 15:34:57 -9.480000 0.000000 BFGS: 65 15:34:57 -9.480000 0.000000 Minimization converged after 65 steps. Maximum force component: 1.2814026752268142e-13 eV/Angstrom Maximum stress component: 2.0635241637731695e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.69868689] [0.66666666 0.33333334 0.19868689] [0.66666666 0.33333334 0.30131311] [0.33333333 0.66666667 0.80131311]] cellpar = Cell([[3.8363381346271574, -7.096582602850641e-18, -2.790456673452353e-35], [-1.9181690673135787, 3.3223662820941238, -4.870695583313628e-35], [-1.0007175050127137e-34, -3.051339467974169e-34, 7.220376686216648]]) forces = [[-2.25769924e-46 3.82553675e-46 1.28140268e-13] [-4.49763871e-46 -5.41522240e-48 1.28140268e-13] [ 4.49763871e-46 5.41522240e-48 -1.28140268e-13] [ 2.25769924e-46 -3.82553675e-46 -1.28140268e-13]] stress = [ 1.12425216e-46 1.12425216e-46 2.06352416e-15 3.63805383e-48 -2.95394192e-48 2.47070036e-62] energy per atom = -2.3699999995616094 =============================================== ==== 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 15:34:59 -9.005536 0.936679 BFGS: 1 15:34:59 -9.006111 1.132719 BFGS: 2 15:34:59 -9.026282 0.507081 BFGS: 3 15:34:59 -9.035043 0.431229 BFGS: 4 15:34:59 -9.071576 0.559120 BFGS: 5 15:34:59 -9.105247 0.750493 BFGS: 6 15:34:59 -9.137414 0.831407 BFGS: 7 15:34:59 -9.168083 0.841820 BFGS: 8 15:34:59 -9.196976 0.805748 BFGS: 9 15:34:59 -9.223829 0.740066 BFGS: 10 15:34:59 -9.248492 0.657117 BFGS: 11 15:34:59 -9.270943 0.565729 BFGS: 12 15:34:59 -9.291260 0.472005 BFGS: 13 15:34:59 -9.309582 0.380039 BFGS: 14 15:34:59 -9.326075 0.292480 BFGS: 15 15:34:59 -9.340915 0.210944 BFGS: 16 15:34:59 -9.354271 0.136367 BFGS: 17 15:34:59 -9.366301 0.121743 BFGS: 18 15:34:59 -9.377147 0.125001 BFGS: 19 15:34:59 -9.386938 0.126765 BFGS: 20 15:34:59 -9.395786 0.127165 BFGS: 21 15:34:59 -9.403791 0.126346 BFGS: 22 15:34:59 -9.411039 0.156481 BFGS: 23 15:34:59 -9.417608 0.181922 BFGS: 24 15:34:59 -9.423564 0.201922 BFGS: 25 15:34:59 -9.428967 0.217032 BFGS: 26 15:34:59 -9.433868 0.227814 BFGS: 27 15:34:59 -9.438315 0.234818 BFGS: 28 15:34:59 -9.442348 0.238579 BFGS: 29 15:34:59 -9.446005 0.239601 BFGS: 30 15:34:59 -9.449320 0.238351 BFGS: 31 15:34:59 -9.452323 0.235253 BFGS: 32 15:34:59 -9.455042 0.230684 BFGS: 33 15:34:59 -9.457503 0.224970 BFGS: 34 15:34:59 -9.459729 0.218391 BFGS: 35 15:34:59 -9.461741 0.211182 BFGS: 36 15:34:59 -9.463558 0.203535 BFGS: 37 15:34:59 -9.465200 0.195606 BFGS: 38 15:34:59 -9.466682 0.187521 BFGS: 39 15:34:59 -9.468019 0.179379 BFGS: 40 15:34:59 -9.469224 0.171257 BFGS: 41 15:34:59 -9.470311 0.163216 BFGS: 42 15:34:59 -9.471291 0.155303 BFGS: 43 15:34:59 -9.472174 0.147378 BFGS: 44 15:34:59 -9.473229 0.127291 BFGS: 45 15:34:59 -9.475877 0.058241 BFGS: 46 15:34:59 -9.479735 0.106453 BFGS: 47 15:34:59 -9.479997 0.023418 BFGS: 48 15:34:59 -9.480000 0.000876 BFGS: 49 15:34:59 -9.480000 0.000001 BFGS: 50 15:34:59 -9.480000 0.000000 Minimization converged after 50 steps. Maximum force component: 1.0942236843162614e-11 eV/Angstrom Maximum stress component: 1.4572516449250352e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.69436886] [0.66666666 0.33333334 0.19436886] [0.66666666 0.33333334 0.30563114] [0.33333333 0.66666667 0.80563114]] cellpar = Cell([[4.392476426477349, -3.5591585595062e-17, -7.941368930615681e-36], [-2.1962382132386744, 3.8039961708536745, -1.3861306060719077e-35], [-3.284552955685665e-36, -3.0171738796758233e-35, 6.659938568344382]]) forces = [[ 1.64143276e-43 -1.70527516e-43 -1.09422368e-11] [ 1.64143276e-43 -1.70527516e-43 -1.09422368e-11] [-1.64143276e-43 1.70527516e-43 1.09422368e-11] [-1.64143276e-43 1.70527516e-43 1.09422368e-11]] stress = [-5.15787556e-44 -5.15787556e-44 -1.45725164e-13 -8.83668780e-46 4.32249995e-49 6.38570365e-60] energy per atom = -2.369999999561607 =============================================== 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