element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8526', '3.2612704', '2.4208091', '0.2525892', '0.90672289', '0.36062205', '0.93798884'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.2525892 0.25 ] [0. 0.90672289 0.25 ] [0. 0.36062205 0.93798884]] spacegroup = 63 cell = [[2.8526, 0, 0], [0, 9.3031, 0], [0, 0, 6.9056]] ========================================= Step Time Energy fmax BFGS: 0 14:54:44 -91.472067 2.104144 BFGS: 1 14:54:44 -91.872656 1.709491 BFGS: 2 14:54:44 -92.327165 0.986560 BFGS: 3 14:54:44 -92.517939 0.574053 BFGS: 4 14:54:44 -92.536855 0.551031 BFGS: 5 14:54:44 -92.557823 0.530199 BFGS: 6 14:54:44 -92.595580 0.501084 BFGS: 7 14:54:44 -92.632286 0.478333 BFGS: 8 14:54:44 -92.668570 0.478345 BFGS: 9 14:54:44 -92.703358 0.494107 BFGS: 10 14:54:45 -92.735724 0.485851 BFGS: 11 14:54:45 -92.765125 0.462287 BFGS: 12 14:54:45 -92.791859 0.430286 BFGS: 13 14:54:45 -92.816956 0.388910 BFGS: 14 14:54:45 -92.840649 0.364866 BFGS: 15 14:54:45 -92.863388 0.348539 BFGS: 16 14:54:45 -92.885469 0.331701 BFGS: 17 14:54:45 -92.907054 0.314446 BFGS: 18 14:54:45 -92.928203 0.302568 BFGS: 19 14:54:45 -92.948905 0.303611 BFGS: 20 14:54:45 -92.969104 0.298824 BFGS: 21 14:54:45 -92.988712 0.288728 BFGS: 22 14:54:45 -93.007629 0.273836 BFGS: 23 14:54:45 -93.025697 0.244169 BFGS: 24 14:54:45 -93.042388 0.221998 BFGS: 25 14:54:45 -93.058050 0.212476 BFGS: 26 14:54:45 -93.072589 0.191900 BFGS: 27 14:54:46 -93.085212 0.211062 BFGS: 28 14:54:46 -93.096967 0.230591 BFGS: 29 14:54:46 -93.107779 0.250432 BFGS: 30 14:54:46 -93.117702 0.270474 BFGS: 31 14:54:46 -93.126948 0.290501 BFGS: 32 14:54:46 -93.135955 0.310075 BFGS: 33 14:54:46 -93.145493 0.328264 BFGS: 34 14:54:46 -93.156853 0.342876 BFGS: 35 14:54:46 -93.170836 0.346211 BFGS: 36 14:54:46 -93.185095 0.331200 BFGS: 37 14:54:46 -93.200516 0.302388 BFGS: 38 14:54:46 -93.215999 0.266510 BFGS: 39 14:54:46 -93.230041 0.233155 BFGS: 40 14:54:46 -93.242909 0.211088 BFGS: 41 14:54:47 -93.252930 0.201245 BFGS: 42 14:54:47 -93.262890 0.206419 BFGS: 43 14:54:47 -93.273269 0.213301 BFGS: 44 14:54:47 -93.284140 0.213402 BFGS: 45 14:54:47 -93.295432 0.207683 BFGS: 46 14:54:47 -93.306982 0.196443 BFGS: 47 14:54:47 -93.318541 0.179557 BFGS: 48 14:54:47 -93.329313 0.157510 BFGS: 49 14:54:47 -93.338323 0.132071 BFGS: 50 14:54:47 -93.345522 0.103635 BFGS: 51 14:54:47 -93.350129 0.073735 BFGS: 52 14:54:47 -93.352807 0.041720 BFGS: 53 14:54:47 -93.353395 0.020614 BFGS: 54 14:54:47 -93.353570 0.016378 BFGS: 55 14:54:48 -93.353637 0.009513 BFGS: 56 14:54:48 -93.353651 0.005426 BFGS: 57 14:54:48 -93.353669 0.002442 BFGS: 58 14:54:48 -93.353683 0.001384 BFGS: 59 14:54:48 -93.353690 0.001250 BFGS: 60 14:54:48 -93.353691 0.001145 BFGS: 61 14:54:48 -93.353691 0.001026 BFGS: 62 14:54:48 -93.353693 0.000844 BFGS: 63 14:54:48 -93.353695 0.000781 BFGS: 64 14:54:48 -93.353699 0.000521 BFGS: 65 14:54:48 -93.353702 0.000191 BFGS: 66 14:54:48 -93.353702 0.000047 BFGS: 67 14:54:48 -93.353703 0.000021 BFGS: 68 14:54:48 -93.353703 0.000006 BFGS: 69 14:54:49 -93.353703 0.000001 BFGS: 70 14:54:49 -93.353703 0.000000 BFGS: 71 14:54:49 -93.353703 0.000000 BFGS: 72 14:54:49 -93.353703 0.000000 BFGS: 73 14:54:49 -93.353703 0.000000 Minimization converged after 73 steps. Maximum force component: 6.883003144629408e-09 eV/Angstrom Maximum stress component: 2.1857497410847772e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.68342618e-01 2.50000000e-01] [0.00000000e+00 7.31657382e-01 7.50000000e-01] [5.00000000e-01 7.68342618e-01 2.50000000e-01] [5.00000000e-01 2.31657382e-01 7.50000000e-01] [8.98229787e-36 9.21191636e-01 2.50000000e-01] [0.00000000e+00 7.88083639e-02 7.50000000e-01] [5.00000000e-01 4.21191636e-01 2.50000000e-01] [5.00000000e-01 5.78808364e-01 7.50000000e-01] [1.65946742e-37 3.49782290e-01 9.49830128e-01] [5.70878143e-37 6.50217710e-01 4.49830128e-01] [9.81491865e-37 3.49782290e-01 5.50169872e-01] [4.91503575e-37 6.50217710e-01 5.01698722e-02] [5.00000000e-01 8.49782290e-01 9.49830128e-01] [5.00000000e-01 1.50217710e-01 4.49830128e-01] [5.00000000e-01 8.49782290e-01 5.50169872e-01] [5.00000000e-01 1.50217710e-01 5.01698722e-02]] cellpar = Cell([[2.9731615457739387, -1.6197298861085334e-36, 0.0], [-1.1063249566877182e-35, 9.595453312018298, 0.0], [0.0, 0.0, 6.150323727697566]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.83235227e-32 6.88300314e-09 2.96127316e-32] [ 7.93588162e-45 -6.88300314e-09 0.00000000e+00] [-7.93588162e-45 6.88300314e-09 0.00000000e+00] [ 7.93588162e-45 -6.88300314e-09 0.00000000e+00] [ 2.31586078e-45 -2.00860821e-09 1.21293749e-30] [-2.31586078e-45 2.00860821e-09 1.21293749e-30] [ 2.31586078e-45 -2.00860821e-09 -6.06468743e-31] [-2.31586078e-45 2.00860821e-09 9.09703114e-31] [-3.01050855e-47 2.61109488e-11 -2.04602342e-09] [ 3.01050855e-47 -2.61109488e-11 -2.04602342e-09] [-3.01050855e-47 2.61109488e-11 2.04602342e-09] [ 3.01050855e-47 -2.61109488e-11 2.04602342e-09] [-3.01050855e-47 2.61109488e-11 -2.04602342e-09] [ 3.01050855e-47 -2.61109488e-11 -2.04602342e-09] [-3.01050855e-47 2.61109488e-11 2.04602342e-09] [ 3.01050855e-47 -2.61109488e-11 2.04602342e-09]] stress = [-2.18574974e-10 -8.67020948e-11 9.98398484e-11 0.00000000e+00 0.00000000e+00 7.89205952e-46] energy per atom = -4.602499587924688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0