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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_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 15:29:46 -5.720111 3.7248 BFGS: 1 15:29:46 -5.890228 5.1425 BFGS: 2 15:29:46 -6.374693 3.4482 BFGS: 3 15:29:46 -6.762114 3.3144 BFGS: 4 15:29:46 -7.107936 3.0933 BFGS: 5 15:29:46 -7.425024 2.8854 BFGS: 6 15:29:46 -7.717409 2.6903 BFGS: 7 15:29:46 -7.987893 2.5074 BFGS: 8 15:29:46 -8.238595 2.3360 BFGS: 9 15:29:46 -8.471222 2.1756 BFGS: 10 15:29:46 -8.687215 2.0254 BFGS: 11 15:29:46 -8.887830 1.8849 BFGS: 12 15:29:46 -9.074184 1.7535 BFGS: 13 15:29:46 -9.247288 1.6306 BFGS: 14 15:29:46 -9.408066 1.5158 BFGS: 15 15:29:46 -9.557367 1.4084 BFGS: 16 15:29:46 -9.695974 1.3081 BFGS: 17 15:29:46 -9.824615 1.2144 BFGS: 18 15:29:46 -9.943965 1.1269 BFGS: 19 15:29:46 -10.054653 1.0452 BFGS: 20 15:29:46 -10.157265 0.9689 BFGS: 21 15:29:46 -10.252346 0.8977 BFGS: 22 15:29:46 -10.340405 0.8313 BFGS: 23 15:29:46 -10.421920 0.7693 BFGS: 24 15:29:46 -10.497333 0.7115 BFGS: 25 15:29:46 -10.567059 0.6577 BFGS: 26 15:29:46 -10.631487 0.6075 BFGS: 27 15:29:46 -10.690977 0.5607 BFGS: 28 15:29:46 -10.745870 0.5171 BFGS: 29 15:29:46 -10.796480 0.4765 BFGS: 30 15:29:46 -10.843104 0.4387 BFGS: 31 15:29:46 -10.886018 0.4036 BFGS: 32 15:29:46 -10.925481 0.3709 BFGS: 33 15:29:46 -10.961732 0.3405 BFGS: 34 15:29:46 -10.994999 0.3123 BFGS: 35 15:29:46 -11.025491 0.2860 BFGS: 36 15:29:46 -11.053405 0.2617 BFGS: 37 15:29:46 -11.078927 0.2391 BFGS: 38 15:29:46 -11.102226 0.2181 BFGS: 39 15:29:46 -11.123464 0.1986 BFGS: 40 15:29:46 -11.142790 0.1806 BFGS: 41 15:29:46 -11.160345 0.1639 BFGS: 42 15:29:46 -11.176259 0.1485 BFGS: 43 15:29:47 -11.190653 0.1342 BFGS: 44 15:29:47 -11.203641 0.1209 BFGS: 45 15:29:47 -11.215329 0.1087 BFGS: 46 15:29:47 -11.225817 0.0975 BFGS: 47 15:29:47 -11.235195 0.0871 BFGS: 48 15:29:47 -11.243550 0.0775 BFGS: 49 15:29:47 -11.250962 0.0686 BFGS: 50 15:29:47 -11.257506 0.0605 BFGS: 51 15:29:47 -11.263249 0.0530 BFGS: 52 15:29:47 -11.268258 0.0462 BFGS: 53 15:29:47 -11.272592 0.0399 BFGS: 54 15:29:47 -11.276307 0.0341 BFGS: 55 15:29:47 -11.279455 0.0289 BFGS: 56 15:29:47 -11.282084 0.0240 BFGS: 57 15:29:47 -11.284238 0.0196 BFGS: 58 15:29:47 -11.285960 0.0156 BFGS: 59 15:29:47 -11.287289 0.0125 BFGS: 60 15:29:47 -11.288259 0.0104 BFGS: 61 15:29:47 -11.288904 0.0080 BFGS: 62 15:29:47 -11.289255 0.0080 BFGS: 63 15:29:47 -11.289345 0.0106 BFGS: 64 15:29:47 -11.289347 0.0114 BFGS: 65 15:29:47 -11.289352 0.0128 BFGS: 66 15:29:47 -11.289364 0.0159 BFGS: 67 15:29:47 -11.289393 0.0215 BFGS: 68 15:29:47 -11.289465 0.0397 BFGS: 69 15:29:47 -11.289634 0.0622 BFGS: 70 15:29:47 -11.289935 0.0572 BFGS: 71 15:29:47 -11.290177 0.0138 BFGS: 72 15:29:47 -11.290326 0.0354 BFGS: 73 15:29:47 -11.290397 0.0096 BFGS: 74 15:29:47 -11.290402 0.0001 BFGS: 75 15:29:47 -11.290402 0.0000 BFGS: 76 15:29:47 -11.290402 0.0000 BFGS: 77 15:29:47 -11.290402 0.0000 BFGS: 78 15:29:47 -11.290402 0.0000 BFGS: 79 15:29:47 -11.290402 0.0000 BFGS: 80 15:29:47 -11.290402 0.0000 Minimization converged after 80 steps. Maximum force component: 3.940376382574405e-09 eV/Angstrom Maximum stress component: 5.325724676424308e-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([[4.541948101452673, 1.6061584141502543e-16, 1.8903810359806656e-36], [-2.2709740507263363, 3.9334424385285156, 4.133468233790413e-36], [-5.6915185679074665e-36, 5.776125753281015e-36, 9.297626281460758]]) forces = [[ 3.64478077e-35 -3.15647274e-34 3.94037638e-09] [ 7.28956155e-35 -2.52517819e-34 3.94037638e-09] [-1.82239039e-34 6.31294548e-35 -3.94037638e-09] [-2.18686846e-34 -2.44795615e-45 -3.94037638e-09]] stress = [-1.14097992e-12 -1.14097992e-12 5.32572468e-11 -1.01110633e-33 -1.94587504e-34 -3.30447803e-28] energy per atom = -2.7139580274436828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0