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 22:02:27 -0.024687 0.046128 BFGS: 1 22:02:27 -0.024721 0.046205 BFGS: 2 22:02:27 -0.027438 0.052553 BFGS: 3 22:02:27 -0.030582 0.059961 BFGS: 4 22:02:27 -0.034226 0.068603 BFGS: 5 22:02:27 -0.038459 0.078688 BFGS: 6 22:02:27 -0.043388 0.090456 BFGS: 7 22:02:27 -0.049138 0.104191 BFGS: 8 22:02:28 -0.055862 0.120228 BFGS: 9 22:02:28 -0.063742 0.138961 BFGS: 10 22:02:28 -0.073001 0.160859 BFGS: 11 22:02:28 -0.083909 0.186479 BFGS: 12 22:02:28 -0.096795 0.216486 BFGS: 13 22:02:28 -0.112068 0.251676 BFGS: 14 22:02:28 -0.130228 0.293005 BFGS: 15 22:02:28 -0.151899 0.341621 BFGS: 16 22:02:28 -0.177854 0.398907 BFGS: 17 22:02:28 -0.209059 0.466525 BFGS: 18 22:02:28 -0.246722 0.546469 BFGS: 19 22:02:29 -0.292350 0.641120 BFGS: 20 22:02:29 -0.347826 0.753302 BFGS: 21 22:02:29 -0.415492 0.886317 BFGS: 22 22:02:29 -0.498237 1.043965 BFGS: 23 22:02:29 -0.599598 1.230493 BFGS: 24 22:02:29 -0.723834 1.450473 BFGS: 25 22:02:29 -0.875976 1.708527 BFGS: 26 22:02:29 -1.061811 2.008886 BFGS: 27 22:02:29 -1.287764 2.354724 BFGS: 28 22:02:29 -1.560666 2.747273 BFGS: 29 22:02:29 -1.887378 3.184735 BFGS: 30 22:02:29 -2.274284 3.661079 BFGS: 31 22:02:30 -2.726680 4.164772 BFGS: 32 22:02:30 -3.248066 4.677522 BFGS: 33 22:02:30 -3.839350 5.172994 BFGS: 34 22:02:30 -4.497907 5.615472 BFGS: 35 22:02:30 -5.216440 5.958363 BFGS: 36 22:02:30 -5.981580 6.142428 BFGS: 37 22:02:30 -6.772153 6.093417 BFGS: 38 22:02:30 -7.558561 5.716654 BFGS: 39 22:02:30 -8.294744 4.889541 BFGS: 40 22:02:30 -8.911031 3.448278 BFGS: 41 22:02:30 -9.298036 1.147354 BFGS: 42 22:02:31 -9.344854 0.772314 BFGS: 43 22:02:31 -9.352161 0.233820 BFGS: 44 22:02:31 -9.354236 0.201553 BFGS: 45 22:02:31 -9.373541 0.158627 BFGS: 46 22:02:31 -9.390981 0.133034 BFGS: 47 22:02:31 -9.406020 0.133533 BFGS: 48 22:02:31 -9.418479 0.188489 BFGS: 49 22:02:31 -9.428591 0.240491 BFGS: 50 22:02:31 -9.436771 0.281409 BFGS: 51 22:02:31 -9.443489 0.306070 BFGS: 52 22:02:31 -9.449179 0.311394 BFGS: 53 22:02:32 -9.454162 0.296825 BFGS: 54 22:02:32 -9.458594 0.265167 BFGS: 55 22:02:32 -9.462472 0.223440 BFGS: 56 22:02:32 -9.465734 0.181730 BFGS: 57 22:02:32 -9.468389 0.147404 BFGS: 58 22:02:32 -9.470540 0.120801 BFGS: 59 22:02:32 -9.472305 0.101176 BFGS: 60 22:02:32 -9.476345 0.190923 BFGS: 61 22:02:32 -9.479986 0.023432 BFGS: 62 22:02:32 -9.479995 0.013910 BFGS: 63 22:02:32 -9.480000 0.000024 BFGS: 64 22:02:32 -9.480000 0.000000 BFGS: 65 22:02:33 -9.480000 0.000000 Minimization converged after 65 steps. Maximum force component: 5.696470640373973e-14 eV/Angstrom Maximum stress component: 9.173388694976416e-16 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([[3.836338134626858, -3.4414443391433527e-17, 4.802843801197804e-35], [-1.918169067313429, 3.3223662820938644, 7.353811746590743e-35], [-3.253203079276154e-35, 1.2203265197000636e-34, 7.220376686216698]]) forces = [[ 1.79169492e-45 3.10471395e-45 5.69647064e-14] [ 1.34370702e-45 2.71674505e-45 5.69647064e-14] [-1.34370702e-45 -2.71674505e-45 -5.69647064e-14] [-1.79169492e-45 -3.10471395e-45 -5.69647064e-14]] stress = [ 2.07903219e-45 2.07903219e-45 9.17338869e-16 -8.74038806e-47 -1.67894141e-47 -3.69699343e-61] energy per atom = -2.3699999995616086 =============================================== ==== 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 22:02:40 -9.005536 0.936679 BFGS: 1 22:02:40 -9.006111 1.132719 BFGS: 2 22:02:41 -9.026282 0.507081 BFGS: 3 22:02:41 -9.035043 0.431229 BFGS: 4 22:02:41 -9.071576 0.559120 BFGS: 5 22:02:41 -9.105247 0.750493 BFGS: 6 22:02:41 -9.137414 0.831407 BFGS: 7 22:02:41 -9.168083 0.841820 BFGS: 8 22:02:41 -9.196976 0.805748 BFGS: 9 22:02:41 -9.223829 0.740066 BFGS: 10 22:02:41 -9.248492 0.657117 BFGS: 11 22:02:41 -9.270943 0.565729 BFGS: 12 22:02:41 -9.291260 0.472005 BFGS: 13 22:02:42 -9.309582 0.380039 BFGS: 14 22:02:42 -9.326075 0.292480 BFGS: 15 22:02:42 -9.340915 0.210944 BFGS: 16 22:02:42 -9.354271 0.136367 BFGS: 17 22:02:42 -9.366301 0.121743 BFGS: 18 22:02:42 -9.377147 0.125001 BFGS: 19 22:02:42 -9.386938 0.126765 BFGS: 20 22:02:42 -9.395786 0.127165 BFGS: 21 22:02:42 -9.403791 0.126346 BFGS: 22 22:02:42 -9.411039 0.156481 BFGS: 23 22:02:42 -9.417608 0.181922 BFGS: 24 22:02:43 -9.423564 0.201922 BFGS: 25 22:02:43 -9.428967 0.217032 BFGS: 26 22:02:43 -9.433868 0.227814 BFGS: 27 22:02:43 -9.438315 0.234818 BFGS: 28 22:02:43 -9.442348 0.238579 BFGS: 29 22:02:43 -9.446005 0.239601 BFGS: 30 22:02:43 -9.449320 0.238351 BFGS: 31 22:02:43 -9.452323 0.235253 BFGS: 32 22:02:43 -9.455042 0.230684 BFGS: 33 22:02:43 -9.457503 0.224970 BFGS: 34 22:02:43 -9.459729 0.218391 BFGS: 35 22:02:43 -9.461741 0.211182 BFGS: 36 22:02:44 -9.463558 0.203535 BFGS: 37 22:02:44 -9.465200 0.195606 BFGS: 38 22:02:44 -9.466682 0.187521 BFGS: 39 22:02:44 -9.468019 0.179379 BFGS: 40 22:02:44 -9.469224 0.171257 BFGS: 41 22:02:44 -9.470311 0.163216 BFGS: 42 22:02:44 -9.471291 0.155303 BFGS: 43 22:02:44 -9.472174 0.147378 BFGS: 44 22:02:44 -9.473229 0.127291 BFGS: 45 22:02:44 -9.475877 0.058241 BFGS: 46 22:02:44 -9.479735 0.106453 BFGS: 47 22:02:45 -9.479997 0.023418 BFGS: 48 22:02:45 -9.480000 0.000876 BFGS: 49 22:02:45 -9.480000 0.000001 BFGS: 50 22:02:45 -9.480000 0.000000 Minimization converged after 50 steps. Maximum force component: 1.103484997389729e-11 eV/Angstrom Maximum stress component: 1.4695855615674168e-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([[4.392476426477348, -2.9466150301557314e-17, -2.278260466799112e-36], [-2.196238213238674, 3.8039961708536736, -7.747832338535204e-36], [-2.111669851524192e-36, -5.799508946696315e-36, 6.659938568344381]]) forces = [[ 3.49882507e-48 -1.13708449e-43 -1.10348500e-11] [-6.56516529e-44 -2.27426508e-43 -1.10348500e-11] [ 6.56516529e-44 2.27426508e-43 1.10348500e-11] [-3.49882507e-48 1.13708449e-43 1.10348500e-11]] stress = [-3.86840667e-44 -3.86840667e-44 -1.46958556e-13 -3.53977527e-45 1.12266492e-49 7.50791477e-61] energy per atom = -2.3699999995616077 =============================================== 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