element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] 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 = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 17:30:14 -474.400826 1.051994 BFGS: 1 17:30:14 -476.459881 9.035734 BFGS: 2 17:30:15 -475.284301 0.946477 BFGS: 3 17:30:15 -475.536092 0.771005 BFGS: 4 17:30:16 -475.689398 0.765726 BFGS: 5 17:30:17 -475.726475 1.167895 BFGS: 6 17:30:17 -476.369798 7.016395 BFGS: 7 17:30:17 -472.319519 89.831288 BFGS: 8 17:30:18 -476.497984 7.748948 BFGS: 9 17:30:18 -476.616102 7.562598 BFGS: 10 17:30:18 -454.824211 156.409915 BFGS: 11 17:30:19 -476.720175 6.793837 BFGS: 12 17:30:19 -476.796436 5.482848 BFGS: 13 17:30:19 -476.759740 9.834164 BFGS: 14 17:30:19 -476.879697 1.737909 BFGS: 15 17:30:20 -476.888070 0.329249 BFGS: 16 17:30:20 -476.892035 0.826938 BFGS: 17 17:30:20 -476.898242 1.521698 BFGS: 18 17:30:20 -476.927313 3.431408 BFGS: 19 17:30:21 -476.959649 4.225314 BFGS: 20 17:30:21 -476.995197 4.325753 BFGS: 21 17:30:21 -477.032182 4.076963 BFGS: 22 17:30:22 -477.069128 3.682764 BFGS: 23 17:30:22 -477.105308 3.250019 BFGS: 24 17:30:22 -477.140467 2.826407 BFGS: 25 17:30:23 -477.174524 2.430019 BFGS: 26 17:30:23 -477.207426 2.065933 BFGS: 27 17:30:24 -477.239085 1.733935 BFGS: 28 17:30:24 -477.269363 1.431845 BFGS: 29 17:30:25 -477.298075 1.156883 BFGS: 30 17:30:25 -477.324987 0.906222 BFGS: 31 17:30:26 -477.349821 0.677187 BFGS: 32 17:30:26 -477.372260 0.467301 BFGS: 33 17:30:27 -477.391938 0.274270 BFGS: 34 17:30:27 -477.408430 0.095900 BFGS: 35 17:30:28 -477.421214 0.070128 BFGS: 36 17:30:28 -477.429549 0.227196 BFGS: 37 17:30:29 -477.430656 0.258436 BFGS: 38 17:30:29 -477.430899 0.220962 BFGS: 39 17:30:30 -477.430563 0.098537 BFGS: 40 17:30:31 -477.430154 0.023662 BFGS: 41 17:30:31 -477.430003 0.002334 BFGS: 42 17:30:32 -477.429984 0.000369 BFGS: 43 17:30:33 -477.429980 0.000053 BFGS: 44 17:30:33 -477.429978 0.000108 BFGS: 45 17:30:34 -477.429977 0.000066 BFGS: 46 17:30:35 -477.429977 0.000015 BFGS: 47 17:30:35 -477.429977 0.000001 BFGS: 48 17:30:36 -477.429977 0.000000 BFGS: 49 17:30:36 -477.429977 0.000000 Minimization converged after 49 steps. Maximum force component: 2.437682467638776e-09 eV/Angstrom Maximum stress component: 5.8257152934114976e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.51324302e-01 1.51324302e-01] [7.50000000e-01 3.48675698e-01 1.51324302e-01] [7.50000000e-01 6.51324302e-01 8.48675698e-01] [2.50000000e-01 3.48675698e-01 8.48675698e-01] [1.51324302e-01 2.50000000e-01 6.51324302e-01] [1.51324302e-01 7.50000000e-01 3.48675698e-01] [8.48675698e-01 7.50000000e-01 6.51324302e-01] [8.48675698e-01 2.50000000e-01 3.48675698e-01] [6.51324302e-01 1.51324302e-01 2.50000000e-01] [3.48675698e-01 1.51324302e-01 7.50000000e-01] [6.51324302e-01 8.48675698e-01 7.50000000e-01] [3.48675698e-01 8.48675698e-01 2.50000000e-01] [7.50000000e-01 3.48675698e-01 8.48675698e-01] [2.50000000e-01 6.51324302e-01 8.48675698e-01] [2.50000000e-01 3.48675698e-01 1.51324302e-01] [7.50000000e-01 6.51324302e-01 1.51324302e-01] [8.48675698e-01 7.50000000e-01 3.48675698e-01] [8.48675698e-01 2.50000000e-01 6.51324302e-01] [1.51324302e-01 2.50000000e-01 3.48675698e-01] [1.51324302e-01 7.50000000e-01 6.51324302e-01] [3.48675698e-01 8.48675698e-01 7.50000000e-01] [6.51324302e-01 8.48675698e-01 2.50000000e-01] [3.48675698e-01 1.51324302e-01 2.50000000e-01] [6.51324302e-01 1.51324302e-01 7.50000000e-01] [4.11643471e-17 6.46908728e-01 8.15870854e-01] [4.11643471e-17 3.53091272e-01 8.15870854e-01] [4.11643471e-17 6.46908728e-01 1.84129146e-01] [4.11643471e-17 3.53091272e-01 1.84129146e-01] [8.15870854e-01 2.35407657e-34 6.46908728e-01] [8.15870854e-01 9.05414067e-35 3.53091272e-01] [1.84129146e-01 0.00000000e+00 6.46908728e-01] [1.84129146e-01 0.00000000e+00 3.53091272e-01] [6.46908728e-01 8.15870854e-01 2.05821736e-17] [3.53091272e-01 8.15870854e-01 2.05821736e-17] [6.46908728e-01 1.84129146e-01 2.05821736e-17] [3.53091272e-01 1.84129146e-01 2.05821736e-17] [1.46908728e-01 5.00000000e-01 6.84129146e-01] [8.53091272e-01 5.00000000e-01 6.84129146e-01] [1.46908728e-01 5.00000000e-01 3.15870854e-01] [8.53091272e-01 5.00000000e-01 3.15870854e-01] [5.00000000e-01 3.15870854e-01 8.53091272e-01] [5.00000000e-01 3.15870854e-01 1.46908728e-01] [5.00000000e-01 6.84129146e-01 8.53091272e-01] [5.00000000e-01 6.84129146e-01 1.46908728e-01] [3.15870854e-01 1.46908728e-01 5.00000000e-01] [3.15870854e-01 8.53091272e-01 5.00000000e-01] [6.84129146e-01 1.46908728e-01 5.00000000e-01] [6.84129146e-01 8.53091272e-01 5.00000000e-01] [2.50000000e-01 1.36373372e-01 6.36373372e-01] [7.50000000e-01 8.63626628e-01 6.36373372e-01] [7.50000000e-01 1.36373372e-01 3.63626628e-01] [2.50000000e-01 8.63626628e-01 3.63626628e-01] [6.36373372e-01 2.50000000e-01 1.36373372e-01] [6.36373372e-01 7.50000000e-01 8.63626628e-01] [3.63626628e-01 7.50000000e-01 1.36373372e-01] [3.63626628e-01 2.50000000e-01 8.63626628e-01] [1.36373372e-01 6.36373372e-01 2.50000000e-01] [8.63626628e-01 6.36373372e-01 7.50000000e-01] [1.36373372e-01 3.63626628e-01 7.50000000e-01] [8.63626628e-01 3.63626628e-01 2.50000000e-01] [7.50000000e-01 8.63626628e-01 3.63626628e-01] [2.50000000e-01 1.36373372e-01 3.63626628e-01] [2.50000000e-01 8.63626628e-01 6.36373372e-01] [7.50000000e-01 1.36373372e-01 6.36373372e-01] [3.63626628e-01 7.50000000e-01 8.63626628e-01] [3.63626628e-01 2.50000000e-01 1.36373372e-01] [6.36373372e-01 2.50000000e-01 8.63626628e-01] [6.36373372e-01 7.50000000e-01 1.36373372e-01] [8.63626628e-01 3.63626628e-01 7.50000000e-01] [1.36373372e-01 3.63626628e-01 2.50000000e-01] [8.63626628e-01 6.36373372e-01 2.50000000e-01] [1.36373372e-01 6.36373372e-01 7.50000000e-01]] cellpar = Cell([[10.635630780591514, 2.420845732174969e-31, 2.0384875927126277e-31], [-1.9014376109218905e-31, 10.635630780591514, -2.6052726944781777e-18], [2.1808098531627872e-31, -2.605272694478363e-18, 10.635630780591514]]) forces = [[-1.04875417e-30 -8.26405774e-11 -8.26405774e-11] [-1.57313125e-30 8.26405774e-11 -8.26405774e-11] [-5.15637465e-30 -8.26405774e-11 8.26405774e-11] [-2.09750833e-30 8.26405774e-11 8.26405774e-11] [-8.26405774e-11 9.99618952e-30 -8.26405774e-11] [-8.26405774e-11 -2.58367472e-29 8.26405774e-11] [ 8.26405774e-11 1.62231674e-29 -8.26405774e-11] [ 8.26405774e-11 -1.88450528e-29 8.26405774e-11] [-8.26405774e-11 -8.26405774e-11 9.75585002e-30] [ 8.26405774e-11 -8.26405774e-11 1.67475445e-29] [-8.26405774e-11 8.26405774e-11 -2.44384083e-29] [ 8.26405774e-11 8.26405774e-11 -1.88450528e-29] [-1.74792361e-30 8.26405774e-11 8.26405774e-11] [ 7.16648680e-30 -8.26405774e-11 8.26405774e-11] [-5.94294027e-30 8.26405774e-11 -8.26405774e-11] [-3.32105486e-30 -8.26405774e-11 -8.26405774e-11] [ 8.26405774e-11 -7.02471938e-30 8.26405774e-11] [ 8.26405774e-11 2.16417306e-29 -8.26405774e-11] [-8.26405774e-11 -1.60483750e-29 8.26405774e-11] [-8.26405774e-11 2.15707212e-29 -8.26405774e-11] [ 8.26405774e-11 8.26405774e-11 -6.95917225e-30] [-8.26405774e-11 8.26405774e-11 -1.95442222e-29] [ 8.26405774e-11 -8.26405774e-11 2.44384083e-29] [-8.26405774e-11 -8.26405774e-11 2.16417306e-29] [-6.99169444e-31 -1.14719649e-09 2.27592371e-10] [-6.99169444e-31 1.14719649e-09 2.27592371e-10] [ 3.49584722e-31 -1.14719649e-09 -2.27592371e-10] [-3.49584722e-31 1.14719649e-09 -2.27592371e-10] [ 2.27592371e-10 2.80402091e-28 -1.14719649e-09] [ 2.27592371e-10 -2.81723958e-28 1.14719649e-09] [-2.27592371e-10 2.81713033e-28 -1.14719649e-09] [-2.27592371e-10 -2.81013864e-28 1.14719649e-09] [-1.14719649e-09 2.27592371e-10 -5.66243165e-29] [ 1.14719649e-09 2.27592371e-10 -5.62747318e-29] [-1.14719649e-09 -2.27592371e-10 5.62747318e-29] [ 1.14719649e-09 -2.27592371e-10 5.59251471e-29] [-1.14719649e-09 5.64495242e-29 -2.27592371e-10] [ 1.14719649e-09 5.47016006e-29 -2.27592371e-10] [-1.14719649e-09 -5.64495242e-29 2.27592371e-10] [ 1.14719649e-09 -5.64495242e-29 2.27592371e-10] [-6.99169444e-31 2.27592371e-10 1.14719649e-09] [-6.99169444e-31 2.27592371e-10 -1.14719649e-09] [-6.99169444e-31 -2.27592371e-10 1.14719649e-09] [ 6.99169444e-31 -2.27592371e-10 -1.14719649e-09] [ 2.27592371e-10 -1.14719649e-09 2.80314694e-28] [ 2.27592371e-10 1.14719649e-09 -2.81713033e-28] [-2.27592371e-10 -1.14719649e-09 2.80664279e-28] [-2.27592371e-10 1.14719649e-09 -2.81538241e-28] [-4.89418611e-30 2.43768247e-09 2.43768247e-09] [-6.99169444e-31 -2.43768247e-09 2.43768247e-09] [ 1.39833889e-30 2.43768247e-09 -2.43768247e-09] [ 1.04875417e-30 -2.43768247e-09 -2.43768247e-09] [ 2.43768247e-09 -5.99225004e-28 2.43768247e-09] [ 2.43768247e-09 5.95029987e-28 -2.43768247e-09] [-2.43768247e-09 -5.97826665e-28 2.43768247e-09] [-2.43768247e-09 5.93282064e-28 -2.43768247e-09] [ 2.43768247e-09 2.43768247e-09 -5.96428326e-28] [-2.43768247e-09 2.43768247e-09 -5.98525834e-28] [ 2.43768247e-09 -2.43768247e-09 5.97127495e-28] [-2.43768247e-09 -2.43768247e-09 5.96428326e-28] [-2.09750833e-30 -2.43768247e-09 -2.43768247e-09] [-2.09750833e-30 2.43768247e-09 -2.43768247e-09] [-1.74792361e-31 -2.43768247e-09 2.43768247e-09] [-5.24377083e-30 2.43768247e-09 2.43768247e-09] [-2.43768247e-09 5.96428326e-28 -2.43768247e-09] [-2.43768247e-09 -5.96253534e-28 2.43768247e-09] [ 2.43768247e-09 5.96428326e-28 -2.43768247e-09] [ 2.43768247e-09 -5.94330818e-28 2.43768247e-09] [-2.43768247e-09 -2.43768247e-09 5.95029987e-28] [ 2.43768247e-09 -2.43768247e-09 5.98351042e-28] [-2.43768247e-09 2.43768247e-09 -5.98525834e-28] [ 2.43768247e-09 2.43768247e-09 -5.95029987e-28]] stress = [5.82571529e-12 5.82571529e-12 5.82571529e-12 7.21395867e-29 2.32462377e-33 3.16090857e-49] energy per atom = -6.53495880709648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0