element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 15:07:09 -137.061433 0.4885 BFGS: 1 15:07:09 -137.083859 0.3085 BFGS: 2 15:07:09 -137.106501 0.2455 BFGS: 3 15:07:09 -137.115871 0.1893 BFGS: 4 15:07:09 -137.120869 0.1259 BFGS: 5 15:07:09 -137.122559 0.1148 BFGS: 6 15:07:09 -137.124716 0.1040 BFGS: 7 15:07:09 -137.126477 0.0972 BFGS: 8 15:07:09 -137.127590 0.0503 BFGS: 9 15:07:09 -137.128139 0.0502 BFGS: 10 15:07:09 -137.128646 0.0454 BFGS: 11 15:07:09 -137.129108 0.0511 BFGS: 12 15:07:09 -137.129341 0.0344 BFGS: 13 15:07:09 -137.129410 0.0360 BFGS: 14 15:07:09 -137.129452 0.0362 BFGS: 15 15:07:09 -137.129545 0.0348 BFGS: 16 15:07:09 -137.129721 0.0447 BFGS: 17 15:07:09 -137.129975 0.0501 BFGS: 18 15:07:09 -137.130164 0.0312 BFGS: 19 15:07:09 -137.130221 0.0082 BFGS: 20 15:07:09 -137.130226 0.0005 BFGS: 21 15:07:09 -137.130226 0.0000 BFGS: 22 15:07:09 -137.130226 0.0000 BFGS: 23 15:07:09 -137.130226 0.0000 BFGS: 24 15:07:09 -137.130226 0.0000 Minimization converged after 24 steps. Maximum force component: 5.209766948096923e-09 eV/Angstrom Maximum stress component: 7.291635321559178e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.19633880e-01 7.76970467e-33 0.00000000e+00] [1.00000000e+00 3.19633880e-01 6.66666667e-01] [6.80366120e-01 6.80366120e-01 3.33333333e-01] [6.80366120e-01 9.72159276e-33 5.00000000e-01] [1.00000000e+00 6.80366120e-01 1.66666667e-01] [3.19633880e-01 3.19633880e-01 8.33333333e-01] [6.12949494e-01 2.25898988e-01 7.50000000e-01] [7.74101012e-01 3.87050506e-01 4.16666667e-01] [6.12949494e-01 3.87050506e-01 8.33333333e-02] [3.87050506e-01 7.74101012e-01 2.50000000e-01] [2.25898988e-01 6.12949494e-01 9.16666667e-01] [3.87050506e-01 6.12949494e-01 5.83333333e-01] [2.33424141e-01 4.66848281e-01 7.50000000e-01] [5.33151719e-01 7.66575859e-01 4.16666667e-01] [2.33424141e-01 7.66575859e-01 8.33333333e-02] [7.66575859e-01 5.33151719e-01 2.50000000e-01] [4.66848281e-01 2.33424141e-01 9.16666667e-01] [7.66575859e-01 2.33424141e-01 5.83333333e-01]] cellpar = Cell([[7.320166927011668, -1.1375323029681434e-18, 1.0255549928097752e-37], [-3.660083463505834, 6.339450518734773, -2.4660389617514896e-38], [-1.2304577030304236e-37, 4.038560501030951e-37, 7.057798476008122]]) forces = [[ 5.20976695e-09 -8.09790757e-28 4.63968441e-31] [-2.60488347e-09 4.51179052e-09 -1.75508133e-47] [-2.60488347e-09 -4.51179052e-09 4.63968441e-31] [-5.20976695e-09 8.12916347e-28 1.15992110e-31] [ 2.60488347e-09 -4.51179052e-09 4.63968441e-31] [ 2.60488347e-09 4.51179052e-09 3.47976331e-31] [ 5.96672050e-26 -1.39798354e-09 4.63968441e-31] [ 1.21068926e-09 6.98991772e-10 9.27936882e-31] [-1.21068926e-09 6.98991772e-10 9.27936882e-31] [ 4.37303716e-26 1.39798354e-09 4.63968441e-31] [-1.21068926e-09 -6.98991772e-10 9.85932938e-31] [ 1.21068926e-09 -6.98991772e-10 2.31984221e-31] [-1.59476421e-25 2.09881062e-09 8.81224606e-48] [-1.81762331e-09 -1.04940531e-09 -2.98710159e-47] [ 1.81762331e-09 -1.04940531e-09 1.15992110e-31] [ 1.59476421e-25 -2.09881062e-09 4.63968441e-31] [ 1.81762331e-09 1.04940531e-09 -9.27936882e-31] [-1.81762331e-09 1.04940531e-09 -2.10587698e-47]] stress = [ 5.89804182e-11 5.89804182e-11 7.29163532e-11 2.45457078e-48 2.13216172e-48 -2.79995969e-27] energy per atom = -7.618345896935305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0