element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] 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 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 16:26:02 -79.153423 0.434976 BFGS: 1 16:26:02 -79.166202 0.240622 BFGS: 2 16:26:02 -79.174750 0.204594 BFGS: 3 16:26:02 -79.183015 0.262127 BFGS: 4 16:26:02 -79.222148 0.661705 BFGS: 5 16:26:02 -79.260831 0.878158 BFGS: 6 16:26:02 -79.309410 0.792061 BFGS: 7 16:26:02 -79.347861 0.291548 BFGS: 8 16:26:02 -79.349694 0.243240 BFGS: 9 16:26:02 -79.350515 0.229029 BFGS: 10 16:26:02 -79.356919 0.262725 BFGS: 11 16:26:02 -79.369268 0.407896 BFGS: 12 16:26:02 -79.384832 0.434945 BFGS: 13 16:26:02 -79.402464 0.354441 BFGS: 14 16:26:02 -79.420703 0.159864 BFGS: 15 16:26:02 -79.429910 0.125031 BFGS: 16 16:26:02 -79.428436 0.086400 BFGS: 17 16:26:02 -79.428557 0.074728 BFGS: 18 16:26:02 -79.429464 0.076172 BFGS: 19 16:26:02 -79.430684 0.107047 BFGS: 20 16:26:02 -79.432024 0.103247 BFGS: 21 16:26:02 -79.433052 0.052986 BFGS: 22 16:26:02 -79.428710 0.057383 BFGS: 23 16:26:02 -79.431968 0.003999 BFGS: 24 16:26:02 -79.431823 0.002284 BFGS: 25 16:26:02 -79.431744 0.000743 BFGS: 26 16:26:03 -79.431750 0.000154 BFGS: 27 16:26:03 -79.431756 0.000008 BFGS: 28 16:26:03 -79.431756 0.000000 BFGS: 29 16:26:03 -79.431756 0.000000 Minimization converged after 29 steps. Maximum force component: 7.939489233026413e-09 eV/Angstrom Maximum stress component: 1.213440985990472e-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] [4.12070131e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 4.12070138e-01 2.18489943e-33] [5.87929862e-01 5.87929869e-01 1.93235837e-33] [5.87929862e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 5.87929869e-01 5.00000000e-01] [4.12070131e-01 4.12070138e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.36130537e-01] [6.66666663e-01 3.33333337e-01 9.36130537e-01] [6.66666663e-01 3.33333337e-01 5.63869463e-01] [3.33333330e-01 6.66666670e-01 6.38694629e-02]] cellpar = Cell([[4.934679784842251, 3.304720093250161e-17, -2.581324686589958e-37], [-2.4673398924211254, 4.273558053214916, 5.072518698323993e-38], [-1.285403481926856e-36, -3.5551135423906546e-36, 8.501692106092559]]) forces = [[ 1.28380507e-28 -4.14381937e-29 -7.65676164e-29] [-2.49137662e-28 1.43839696e-28 1.78844067e-29] [-3.70400550e-09 -2.48122049e-26 1.11777542e-30] [ 1.85200275e-09 -3.20776286e-09 1.11777542e-30] [ 1.85200275e-09 3.20776286e-09 1.11777542e-30] [ 3.70400550e-09 2.48009674e-26 2.23555084e-30] [-1.85200275e-09 3.20776286e-09 8.38331566e-31] [-1.85200275e-09 -3.20776286e-09 2.79443855e-30] [ 1.94638798e-29 4.27024097e-29 7.93948923e-09] [-1.20040187e-45 -3.32001975e-45 7.93948923e-09] [-4.15229436e-29 3.04194354e-45 -7.93948923e-09] [-1.22662993e-29 -1.75234395e-29 -7.93948923e-09]] stress = [ 1.21344099e-10 1.21344099e-10 3.06763261e-11 -2.60547373e-31 -5.01423654e-32 -2.05173925e-26] energy per atom = -6.5232999255811945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0