element(s): ['O'] 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: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 14:36:20 -5.720099 3.725675 BFGS: 1 14:36:20 -5.890395 5.140720 BFGS: 2 14:36:20 -6.374713 3.447876 BFGS: 3 14:36:20 -6.762106 3.314425 BFGS: 4 14:36:20 -7.107917 3.093313 BFGS: 5 14:36:20 -7.425001 2.885435 BFGS: 6 14:36:20 -7.717386 2.690323 BFGS: 7 14:36:20 -7.987872 2.507395 BFGS: 8 14:36:20 -8.238576 2.336024 BFGS: 9 14:36:20 -8.471205 2.175568 BFGS: 10 14:36:20 -8.687201 2.025399 BFGS: 11 14:36:20 -8.887817 1.884905 BFGS: 12 14:36:20 -9.074173 1.753503 BFGS: 13 14:36:20 -9.247279 1.630637 BFGS: 14 14:36:20 -9.408059 1.515779 BFGS: 15 14:36:20 -9.557360 1.408432 BFGS: 16 14:36:20 -9.695969 1.308129 BFGS: 17 14:36:20 -9.824610 1.214428 BFGS: 18 14:36:20 -9.943961 1.126914 BFGS: 19 14:36:20 -10.054650 1.045199 BFGS: 20 14:36:20 -10.157262 0.968915 BFGS: 21 14:36:20 -10.252343 0.897720 BFGS: 22 14:36:20 -10.340403 0.831290 BFGS: 23 14:36:20 -10.421918 0.769324 BFGS: 24 14:36:20 -10.497331 0.711538 BFGS: 25 14:36:20 -10.567058 0.657663 BFGS: 26 14:36:20 -10.631486 0.607451 BFGS: 27 14:36:20 -10.690976 0.560667 BFGS: 28 14:36:20 -10.745869 0.517091 BFGS: 29 14:36:20 -10.796480 0.476515 BFGS: 30 14:36:20 -10.843104 0.438747 BFGS: 31 14:36:20 -10.886018 0.403605 BFGS: 32 14:36:20 -10.925480 0.370919 BFGS: 33 14:36:20 -10.961732 0.340528 BFGS: 34 14:36:20 -10.994998 0.312283 BFGS: 35 14:36:20 -11.025490 0.286044 BFGS: 36 14:36:20 -11.053405 0.261680 BFGS: 37 14:36:20 -11.078926 0.239066 BFGS: 38 14:36:20 -11.102226 0.218087 BFGS: 39 14:36:20 -11.123464 0.198635 BFGS: 40 14:36:20 -11.142790 0.180608 BFGS: 41 14:36:20 -11.160345 0.163912 BFGS: 42 14:36:20 -11.176258 0.148456 BFGS: 43 14:36:20 -11.190653 0.134158 BFGS: 44 14:36:20 -11.203641 0.120940 BFGS: 45 14:36:20 -11.215329 0.108728 BFGS: 46 14:36:20 -11.225817 0.097454 BFGS: 47 14:36:20 -11.235195 0.087053 BFGS: 48 14:36:20 -11.243550 0.077466 BFGS: 49 14:36:20 -11.250962 0.068637 BFGS: 50 14:36:20 -11.257506 0.060512 BFGS: 51 14:36:20 -11.263249 0.053044 BFGS: 52 14:36:20 -11.268258 0.046185 BFGS: 53 14:36:20 -11.272592 0.039894 BFGS: 54 14:36:20 -11.276307 0.034129 BFGS: 55 14:36:20 -11.279455 0.028854 BFGS: 56 14:36:20 -11.282084 0.024033 BFGS: 57 14:36:20 -11.284238 0.019634 BFGS: 58 14:36:20 -11.285960 0.015626 BFGS: 59 14:36:20 -11.287289 0.012480 BFGS: 60 14:36:20 -11.288259 0.010434 BFGS: 61 14:36:20 -11.288904 0.007982 BFGS: 62 14:36:20 -11.289255 0.008038 BFGS: 63 14:36:20 -11.289345 0.010573 BFGS: 64 14:36:20 -11.289347 0.011354 BFGS: 65 14:36:20 -11.289352 0.012762 BFGS: 66 14:36:20 -11.289364 0.015907 BFGS: 67 14:36:20 -11.289393 0.021527 BFGS: 68 14:36:20 -11.289465 0.039703 BFGS: 69 14:36:20 -11.289634 0.062205 BFGS: 70 14:36:20 -11.289935 0.057200 BFGS: 71 14:36:20 -11.290177 0.013757 BFGS: 72 14:36:20 -11.290326 0.035351 BFGS: 73 14:36:20 -11.290397 0.009619 BFGS: 74 14:36:21 -11.290402 0.000057 BFGS: 75 14:36:21 -11.290402 0.000012 BFGS: 76 14:36:21 -11.290402 0.000029 BFGS: 77 14:36:21 -11.290402 0.000022 BFGS: 78 14:36:21 -11.290402 0.000001 BFGS: 79 14:36:21 -11.290402 0.000000 BFGS: 80 14:36:21 -11.290402 0.000000 Minimization converged after 80 steps. Maximum force component: 3.686912351652774e-09 eV/Angstrom Maximum stress component: 4.988066912828165e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.68308738] [0.66666666 0.33333334 0.18308738] [0.66666666 0.33333334 0.31691262] [0.33333333 0.66666667 0.81691262]] cellpar = Cell([[4.541948101453963, -6.1005857927032126e-18, 2.681585396993258e-36], [-2.2709740507269816, 3.933442438529633, 1.2822393767553646e-36], [2.025710559261111e-35, 5.673520769585356e-35, 9.297626281838312]]) forces = [[-1.20733363e-33 5.76056275e-34 3.68691235e-09] [ 2.44200312e-33 -1.70449528e-33 3.68691235e-09] [ 1.64015135e-33 -3.15647274e-34 -3.68691235e-09] [-9.84090809e-34 1.19945964e-33 -3.68691235e-09]] stress = [-1.05350201e-12 -1.05350201e-12 4.98806691e-11 -4.20804739e-45 -1.47556907e-45 3.99414184e-28] energy per atom = -2.713958027443692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0