element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_194_cg_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2773', '1.629337', '0.43768244'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.5 0. 0. ] [0.33333333 0.66666667 0.43768244]] spacegroup = 194 cell = [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]] ========================================= Step Time Energy fmax BFGS: 0 15:05:22 -78.926962 0.6770 BFGS: 1 15:05:22 -78.944191 0.6238 BFGS: 2 15:05:22 -79.008687 0.3035 BFGS: 3 15:05:22 -79.033309 0.1162 BFGS: 4 15:05:22 -79.039415 0.0849 BFGS: 5 15:05:22 -79.047330 0.0818 BFGS: 6 15:05:22 -79.064416 0.1079 BFGS: 7 15:05:22 -79.090374 0.1783 BFGS: 8 15:05:22 -79.118775 0.1554 BFGS: 9 15:05:22 -79.143788 0.0674 BFGS: 10 15:05:22 -79.156256 0.0327 BFGS: 11 15:05:22 -79.153762 0.0128 BFGS: 12 15:05:22 -79.153952 0.0105 BFGS: 13 15:05:23 -79.154047 0.0090 BFGS: 14 15:05:23 -79.154238 0.0064 BFGS: 15 15:05:23 -79.154436 0.0100 BFGS: 16 15:05:23 -79.154543 0.0096 BFGS: 17 15:05:23 -79.154455 0.0046 BFGS: 18 15:05:23 -79.154343 0.0008 BFGS: 19 15:05:23 -79.154311 0.0001 BFGS: 20 15:05:23 -79.154309 0.0000 BFGS: 21 15:05:23 -79.154309 0.0000 BFGS: 22 15:05:23 -79.154309 0.0000 Minimization converged after 22 steps. Maximum force component: 9.420771528032548e-09 eV/Angstrom Maximum stress component: 2.449771396108006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [4.99999997e-01 3.33333335e-09 3.08537538e-54] [9.99999997e-01 5.00000003e-01 0.00000000e+00] [4.99999997e-01 5.00000003e-01 0.00000000e+00] [4.99999997e-01 3.33333335e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.36130946e-01] [6.66666663e-01 3.33333337e-01 9.36130946e-01] [6.66666663e-01 3.33333337e-01 5.63869054e-01] [3.33333330e-01 6.66666670e-01 6.38690541e-02]] cellpar = Cell([[5.112657144080905, -2.161003823844879e-17, -8.510332507598014e-38], [-2.5563285720404525, 4.427690967614062, -1.6261905380746107e-37], [-6.9852273846162825e-37, 6.126359929092659e-37, 8.459657137381768]]) forces = [[-1.07551342e-29 -1.86284390e-29 4.44899519e-30] [ 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] [ 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] [-8.60410740e-28 2.98055023e-28 -9.42077153e-09] [-8.70157580e-28 8.92418654e-28 -9.42077153e-09] [ 6.88328592e-28 -2.22716982e-45 9.42077153e-09] [-5.16246444e-28 -8.94165070e-28 9.42077153e-09]] stress = [-9.29293494e-11 -9.29293494e-11 2.44977140e-10 5.12920498e-46 1.67821752e-46 5.49861532e-27] energy per atom = -6.500179340591726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0