element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 17:19:38 -33.529361 0.976542 BFGS: 1 17:19:38 -33.659004 0.903870 BFGS: 2 17:19:38 -33.980368 0.591424 BFGS: 3 17:19:38 -34.112542 0.202344 BFGS: 4 17:19:38 -34.123217 0.211739 BFGS: 5 17:19:38 -34.127523 0.214768 BFGS: 6 17:19:39 -34.132108 0.210487 BFGS: 7 17:19:39 -34.135465 0.203703 BFGS: 8 17:19:39 -34.144802 0.185266 BFGS: 9 17:19:39 -34.157608 0.237785 BFGS: 10 17:19:39 -34.171218 0.259345 BFGS: 11 17:19:39 -34.185425 0.262827 BFGS: 12 17:19:39 -34.199701 0.255075 BFGS: 13 17:19:39 -34.213540 0.240407 BFGS: 14 17:19:39 -34.226545 0.221862 BFGS: 15 17:19:39 -34.238451 0.201626 BFGS: 16 17:19:39 -34.249113 0.181229 BFGS: 17 17:19:39 -34.258478 0.161701 BFGS: 18 17:19:39 -34.266550 0.143670 BFGS: 19 17:19:39 -34.273371 0.127429 BFGS: 20 17:19:39 -34.278999 0.112946 BFGS: 21 17:19:39 -34.283500 0.099851 BFGS: 22 17:19:40 -34.286942 0.087366 BFGS: 23 17:19:40 -34.289382 0.073541 BFGS: 24 17:19:40 -34.290773 0.077463 BFGS: 25 17:19:40 -34.291699 0.082122 BFGS: 26 17:19:40 -34.292961 0.085121 BFGS: 27 17:19:40 -34.293522 0.082870 BFGS: 28 17:19:40 -34.293960 0.079019 BFGS: 29 17:19:40 -34.294574 0.074052 BFGS: 30 17:19:40 -34.295698 0.066807 BFGS: 31 17:19:40 -34.297006 0.060964 BFGS: 32 17:19:40 -34.297932 0.059838 BFGS: 33 17:19:40 -34.298378 0.061277 BFGS: 34 17:19:40 -34.298807 0.062408 BFGS: 35 17:19:40 -34.299830 0.062185 BFGS: 36 17:19:40 -34.301773 0.056274 BFGS: 37 17:19:40 -34.303974 0.044427 BFGS: 38 17:19:40 -34.305871 0.030023 BFGS: 39 17:19:41 -34.307286 0.013311 BFGS: 40 17:19:41 -34.307786 0.002525 BFGS: 41 17:19:41 -34.307821 0.001443 BFGS: 42 17:19:41 -34.307826 0.000561 BFGS: 43 17:19:41 -34.307826 0.000323 BFGS: 44 17:19:41 -34.307826 0.000034 BFGS: 45 17:19:41 -34.307826 0.000003 BFGS: 46 17:19:41 -34.307826 0.000001 BFGS: 47 17:19:41 -34.307826 0.000000 BFGS: 48 17:19:41 -34.307826 0.000000 BFGS: 49 17:19:41 -34.307826 0.000000 Minimization converged after 49 steps. Maximum force component: 3.079108175027546e-09 eV/Angstrom Maximum stress component: 3.741102570255451e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.56039375e-52 5.00000000e-01 8.00503674e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.20146418e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.90098437e-53 0.00000000e+00] [2.50219716e-01 2.50219716e-01 0.00000000e+00] [7.49780284e-01 7.49780284e-01 9.50163056e-33] [7.49780284e-01 2.50219716e-01 5.00000000e-01] [2.50219716e-01 7.49780284e-01 5.00000000e-01] [2.51394909e-01 0.00000000e+00 2.50000000e-01] [7.48605091e-01 0.00000000e+00 2.50000000e-01] [1.11245050e-35 2.51394909e-01 7.50000000e-01] [2.35245735e-36 7.48605091e-01 7.50000000e-01] [7.48605091e-01 0.00000000e+00 7.50000000e-01] [2.51394909e-01 0.00000000e+00 7.50000000e-01] [2.72128664e-36 7.48605091e-01 2.50000000e-01] [0.00000000e+00 2.51394909e-01 2.50000000e-01] [6.75222724e-02 3.15435619e-01 2.05346595e-33] [9.32477728e-01 6.84564381e-01 0.00000000e+00] [6.84564381e-01 6.75222724e-02 5.00000000e-01] [3.15435619e-01 9.32477728e-01 5.00000000e-01] [9.32477728e-01 3.15435619e-01 5.00000000e-01] [6.75222724e-02 6.84564381e-01 5.00000000e-01] [3.15435619e-01 6.75222724e-02 0.00000000e+00] [6.84564381e-01 9.32477728e-01 8.42269083e-33]] cellpar = Cell([[8.564391883608716, -5.383548783406874e-36, 7.323583231837271e-32], [-3.7509963387258666e-36, 8.56439188360872, -2.204333689021213e-18], [9.146332339470432e-32, -1.0820315110177615e-18, 5.533564700280018]]) forces = [[ 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] [ 2.59692731e-09 2.59692731e-09 -6.68397875e-28] [-2.59692731e-09 -2.59692731e-09 6.68406401e-28] [-2.59692731e-09 2.59692731e-09 -6.68406401e-28] [ 2.59692731e-09 -2.59692731e-09 6.68404269e-28] [ 1.74555032e-09 -1.58346420e-31 -1.66253224e-31] [-1.74555032e-09 1.31955350e-31 1.36412902e-31] [-1.58346420e-31 1.74555032e-09 -4.49412373e-28] [-2.11128560e-31 -1.74555032e-09 4.49003134e-28] [-1.74555032e-09 1.09724724e-45 -1.49265508e-41] [ 1.74555032e-09 -1.84737490e-31 -1.36412902e-31] [ 7.64508789e-46 -1.74555032e-09 4.49139547e-28] [-1.05564280e-31 1.74555032e-09 -4.49378269e-28] [-7.23165109e-10 -3.07910818e-09 7.92648243e-28] [ 7.23165109e-10 3.07910818e-09 -7.92716449e-28] [ 3.07910818e-09 -7.23165109e-10 1.86130812e-28] [-3.07910818e-09 7.23165109e-10 -1.86164915e-28] [ 7.23165109e-10 -3.07910818e-09 7.92375417e-28] [-7.23165109e-10 3.07910818e-09 -7.92605614e-28] [-3.07910818e-09 -7.23165109e-10 1.86130812e-28] [ 3.07910818e-09 7.23165109e-10 -1.86130812e-28]] stress = [-1.52257829e-11 -1.52257829e-11 -3.74110257e-11 1.97828897e-27 -1.04034870e-33 3.37526542e-50] energy per atom = -1.42949276089918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0