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 15:27:43 -0.024687 0.0461 BFGS: 1 15:27:43 -0.024721 0.0462 BFGS: 2 15:27:43 -0.027438 0.0526 BFGS: 3 15:27:43 -0.030582 0.0600 BFGS: 4 15:27:43 -0.034226 0.0686 BFGS: 5 15:27:43 -0.038459 0.0787 BFGS: 6 15:27:43 -0.043388 0.0905 BFGS: 7 15:27:43 -0.049138 0.1042 BFGS: 8 15:27:43 -0.055862 0.1202 BFGS: 9 15:27:43 -0.063742 0.1390 BFGS: 10 15:27:43 -0.073001 0.1609 BFGS: 11 15:27:43 -0.083909 0.1865 BFGS: 12 15:27:43 -0.096795 0.2165 BFGS: 13 15:27:43 -0.112068 0.2517 BFGS: 14 15:27:43 -0.130228 0.2930 BFGS: 15 15:27:43 -0.151899 0.3416 BFGS: 16 15:27:43 -0.177854 0.3989 BFGS: 17 15:27:43 -0.209059 0.4665 BFGS: 18 15:27:43 -0.246722 0.5465 BFGS: 19 15:27:43 -0.292350 0.6411 BFGS: 20 15:27:43 -0.347826 0.7533 BFGS: 21 15:27:43 -0.415492 0.8863 BFGS: 22 15:27:43 -0.498237 1.0440 BFGS: 23 15:27:43 -0.599598 1.2305 BFGS: 24 15:27:43 -0.723834 1.4505 BFGS: 25 15:27:43 -0.875976 1.7085 BFGS: 26 15:27:43 -1.061811 2.0089 BFGS: 27 15:27:43 -1.287764 2.3547 BFGS: 28 15:27:43 -1.560666 2.7473 BFGS: 29 15:27:43 -1.887378 3.1847 BFGS: 30 15:27:43 -2.274284 3.6611 BFGS: 31 15:27:43 -2.726680 4.1648 BFGS: 32 15:27:43 -3.248066 4.6775 BFGS: 33 15:27:43 -3.839350 5.1730 BFGS: 34 15:27:43 -4.497907 5.6155 BFGS: 35 15:27:43 -5.216440 5.9584 BFGS: 36 15:27:43 -5.981580 6.1424 BFGS: 37 15:27:43 -6.772153 6.0934 BFGS: 38 15:27:43 -7.558561 5.7167 BFGS: 39 15:27:43 -8.294744 4.8895 BFGS: 40 15:27:43 -8.911031 3.4483 BFGS: 41 15:27:43 -9.298036 1.1474 BFGS: 42 15:27:43 -9.344854 0.7723 BFGS: 43 15:27:43 -9.352161 0.2338 BFGS: 44 15:27:43 -9.354236 0.2016 BFGS: 45 15:27:43 -9.373541 0.1586 BFGS: 46 15:27:43 -9.390981 0.1330 BFGS: 47 15:27:43 -9.406020 0.1335 BFGS: 48 15:27:43 -9.418479 0.1885 BFGS: 49 15:27:43 -9.428591 0.2405 BFGS: 50 15:27:43 -9.436771 0.2814 BFGS: 51 15:27:43 -9.443489 0.3061 BFGS: 52 15:27:43 -9.449179 0.3114 BFGS: 53 15:27:44 -9.454162 0.2968 BFGS: 54 15:27:44 -9.458594 0.2652 BFGS: 55 15:27:44 -9.462472 0.2234 BFGS: 56 15:27:44 -9.465734 0.1817 BFGS: 57 15:27:44 -9.468389 0.1474 BFGS: 58 15:27:44 -9.470540 0.1208 BFGS: 59 15:27:44 -9.472305 0.1012 BFGS: 60 15:27:44 -9.476345 0.1909 BFGS: 61 15:27:44 -9.479986 0.0234 BFGS: 62 15:27:44 -9.479995 0.0139 BFGS: 63 15:27:44 -9.480000 0.0000 BFGS: 64 15:27:44 -9.480000 0.0000 BFGS: 65 15:27:44 -9.480000 0.0000 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 15:27:44 -9.005536 0.9367 BFGS: 1 15:27:44 -9.006111 1.1327 BFGS: 2 15:27:44 -9.026282 0.5071 BFGS: 3 15:27:44 -9.035043 0.4312 BFGS: 4 15:27:44 -9.071576 0.5591 BFGS: 5 15:27:44 -9.105247 0.7505 BFGS: 6 15:27:44 -9.137414 0.8314 BFGS: 7 15:27:44 -9.168083 0.8418 BFGS: 8 15:27:44 -9.196976 0.8057 BFGS: 9 15:27:44 -9.223829 0.7401 BFGS: 10 15:27:44 -9.248492 0.6571 BFGS: 11 15:27:44 -9.270943 0.5657 BFGS: 12 15:27:44 -9.291260 0.4720 BFGS: 13 15:27:44 -9.309582 0.3800 BFGS: 14 15:27:44 -9.326075 0.2925 BFGS: 15 15:27:44 -9.340915 0.2109 BFGS: 16 15:27:44 -9.354271 0.1364 BFGS: 17 15:27:44 -9.366301 0.1217 BFGS: 18 15:27:44 -9.377147 0.1250 BFGS: 19 15:27:44 -9.386938 0.1268 BFGS: 20 15:27:44 -9.395786 0.1272 BFGS: 21 15:27:44 -9.403791 0.1263 BFGS: 22 15:27:44 -9.411039 0.1565 BFGS: 23 15:27:44 -9.417608 0.1819 BFGS: 24 15:27:44 -9.423564 0.2019 BFGS: 25 15:27:45 -9.428967 0.2170 BFGS: 26 15:27:45 -9.433868 0.2278 BFGS: 27 15:27:45 -9.438315 0.2348 BFGS: 28 15:27:45 -9.442348 0.2386 BFGS: 29 15:27:45 -9.446005 0.2396 BFGS: 30 15:27:45 -9.449320 0.2384 BFGS: 31 15:27:45 -9.452323 0.2353 BFGS: 32 15:27:45 -9.455042 0.2307 BFGS: 33 15:27:45 -9.457503 0.2250 BFGS: 34 15:27:45 -9.459729 0.2184 BFGS: 35 15:27:45 -9.461741 0.2112 BFGS: 36 15:27:45 -9.463558 0.2035 BFGS: 37 15:27:45 -9.465200 0.1956 BFGS: 38 15:27:45 -9.466682 0.1875 BFGS: 39 15:27:45 -9.468019 0.1794 BFGS: 40 15:27:45 -9.469224 0.1713 BFGS: 41 15:27:45 -9.470311 0.1632 BFGS: 42 15:27:45 -9.471291 0.1553 BFGS: 43 15:27:45 -9.472174 0.1474 BFGS: 44 15:27:45 -9.473229 0.1273 BFGS: 45 15:27:45 -9.475877 0.0582 BFGS: 46 15:27:45 -9.479735 0.1065 BFGS: 47 15:27:45 -9.479997 0.0234 BFGS: 48 15:27:45 -9.480000 0.0009 BFGS: 49 15:27:45 -9.480000 0.0000 BFGS: 50 15:27:45 -9.480000 0.0000 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