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_KeithFantauzziJacob_2010_AuO__SM_974345878378_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 15:37:27 -5.720111 3.724829 BFGS: 1 15:37:27 -5.890228 5.142450 BFGS: 2 15:37:27 -6.374693 3.448203 BFGS: 3 15:37:27 -6.762114 3.314426 BFGS: 4 15:37:27 -7.107936 3.093317 BFGS: 5 15:37:27 -7.425024 2.885440 BFGS: 6 15:37:27 -7.717409 2.690328 BFGS: 7 15:37:27 -7.987893 2.507400 BFGS: 8 15:37:28 -8.238595 2.336028 BFGS: 9 15:37:28 -8.471222 2.175572 BFGS: 10 15:37:28 -8.687215 2.025402 BFGS: 11 15:37:28 -8.887830 1.884908 BFGS: 12 15:37:28 -9.074184 1.753506 BFGS: 13 15:37:28 -9.247288 1.630639 BFGS: 14 15:37:28 -9.408066 1.515781 BFGS: 15 15:37:28 -9.557367 1.408434 BFGS: 16 15:37:28 -9.695974 1.308130 BFGS: 17 15:37:28 -9.824615 1.214429 BFGS: 18 15:37:28 -9.943965 1.126915 BFGS: 19 15:37:28 -10.054653 1.045199 BFGS: 20 15:37:28 -10.157265 0.968915 BFGS: 21 15:37:28 -10.252346 0.897720 BFGS: 22 15:37:28 -10.340405 0.831291 BFGS: 23 15:37:28 -10.421920 0.769325 BFGS: 24 15:37:28 -10.497333 0.711538 BFGS: 25 15:37:28 -10.567059 0.657663 BFGS: 26 15:37:28 -10.631487 0.607451 BFGS: 27 15:37:28 -10.690977 0.560667 BFGS: 28 15:37:28 -10.745870 0.517091 BFGS: 29 15:37:28 -10.796480 0.476515 BFGS: 30 15:37:28 -10.843104 0.438747 BFGS: 31 15:37:28 -10.886018 0.403605 BFGS: 32 15:37:29 -10.925481 0.370919 BFGS: 33 15:37:29 -10.961732 0.340528 BFGS: 34 15:37:29 -10.994999 0.312283 BFGS: 35 15:37:29 -11.025491 0.286044 BFGS: 36 15:37:29 -11.053405 0.261680 BFGS: 37 15:37:29 -11.078927 0.239066 BFGS: 38 15:37:29 -11.102226 0.218087 BFGS: 39 15:37:29 -11.123464 0.198635 BFGS: 40 15:37:29 -11.142790 0.180608 BFGS: 41 15:37:29 -11.160345 0.163912 BFGS: 42 15:37:29 -11.176259 0.148456 BFGS: 43 15:37:29 -11.190653 0.134158 BFGS: 44 15:37:29 -11.203641 0.120940 BFGS: 45 15:37:29 -11.215329 0.108728 BFGS: 46 15:37:29 -11.225817 0.097454 BFGS: 47 15:37:29 -11.235195 0.087053 BFGS: 48 15:37:29 -11.243550 0.077466 BFGS: 49 15:37:30 -11.250962 0.068637 BFGS: 50 15:37:30 -11.257506 0.060512 BFGS: 51 15:37:30 -11.263249 0.053044 BFGS: 52 15:37:30 -11.268258 0.046185 BFGS: 53 15:37:30 -11.272592 0.039894 BFGS: 54 15:37:30 -11.276307 0.034129 BFGS: 55 15:37:30 -11.279455 0.028854 BFGS: 56 15:37:30 -11.282084 0.024033 BFGS: 57 15:37:30 -11.284238 0.019634 BFGS: 58 15:37:30 -11.285960 0.015626 BFGS: 59 15:37:30 -11.287289 0.012481 BFGS: 60 15:37:30 -11.288259 0.010434 BFGS: 61 15:37:30 -11.288904 0.007982 BFGS: 62 15:37:30 -11.289255 0.008038 BFGS: 63 15:37:30 -11.289345 0.010574 BFGS: 64 15:37:31 -11.289347 0.011354 BFGS: 65 15:37:31 -11.289352 0.012762 BFGS: 66 15:37:31 -11.289364 0.015908 BFGS: 67 15:37:31 -11.289393 0.021527 BFGS: 68 15:37:31 -11.289465 0.039703 BFGS: 69 15:37:31 -11.289634 0.062205 BFGS: 70 15:37:31 -11.289935 0.057201 BFGS: 71 15:37:31 -11.290177 0.013758 BFGS: 72 15:37:31 -11.290326 0.035352 BFGS: 73 15:37:31 -11.290397 0.009620 BFGS: 74 15:37:31 -11.290402 0.000058 BFGS: 75 15:37:31 -11.290402 0.000013 BFGS: 76 15:37:31 -11.290402 0.000030 BFGS: 77 15:37:31 -11.290402 0.000022 BFGS: 78 15:37:31 -11.290402 0.000001 BFGS: 79 15:37:31 -11.290402 0.000000 BFGS: 80 15:37:31 -11.290402 0.000000 Minimization converged after 80 steps. Maximum force component: 3.9403101904404065e-09 eV/Angstrom Maximum stress component: 5.325631245078406e-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([[4.541948101452672, 4.169918767144071e-17, -1.7043670843709319e-35], [-2.270974050726336, 3.9334424385285156, 3.400868868080614e-36], [3.997554130210337e-35, -2.019833945946939e-34, 9.297626281460763]]) forces = [[-7.65403962e-34 8.20682912e-34 3.94031019e-09] [ 1.25744937e-33 -4.10341456e-34 3.94031019e-09] [ 8.38299578e-34 -4.41906184e-34 -3.94031019e-09] [-9.65866905e-34 6.62859276e-34 -3.94031019e-09]] stress = [-1.14098036e-12 -1.14098036e-12 5.32563125e-11 -2.24690296e-34 -5.96774142e-45 -2.81009642e-28] energy per atom = -2.713958027443684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0