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 12:25:17 -33.529361 0.976542 BFGS: 1 12:25:17 -33.659004 0.903870 BFGS: 2 12:25:17 -33.980368 0.591424 BFGS: 3 12:25:17 -34.112542 0.202344 BFGS: 4 12:25:18 -34.123217 0.211739 BFGS: 5 12:25:18 -34.127523 0.214768 BFGS: 6 12:25:18 -34.132108 0.210487 BFGS: 7 12:25:18 -34.135465 0.203703 BFGS: 8 12:25:18 -34.144802 0.185266 BFGS: 9 12:25:18 -34.157608 0.237785 BFGS: 10 12:25:18 -34.171218 0.259345 BFGS: 11 12:25:19 -34.185425 0.262827 BFGS: 12 12:25:19 -34.199701 0.255075 BFGS: 13 12:25:19 -34.213540 0.240407 BFGS: 14 12:25:19 -34.226545 0.221862 BFGS: 15 12:25:19 -34.238451 0.201626 BFGS: 16 12:25:19 -34.249113 0.181229 BFGS: 17 12:25:19 -34.258478 0.161701 BFGS: 18 12:25:20 -34.266550 0.143670 BFGS: 19 12:25:20 -34.273371 0.127429 BFGS: 20 12:25:20 -34.278999 0.112946 BFGS: 21 12:25:20 -34.283500 0.099851 BFGS: 22 12:25:20 -34.286942 0.087366 BFGS: 23 12:25:20 -34.289382 0.073541 BFGS: 24 12:25:20 -34.290773 0.077463 BFGS: 25 12:25:21 -34.291699 0.082122 BFGS: 26 12:25:21 -34.292961 0.085121 BFGS: 27 12:25:21 -34.293522 0.082870 BFGS: 28 12:25:21 -34.293960 0.079019 BFGS: 29 12:25:21 -34.294574 0.074052 BFGS: 30 12:25:21 -34.295698 0.066807 BFGS: 31 12:25:21 -34.297006 0.060964 BFGS: 32 12:25:22 -34.297932 0.059838 BFGS: 33 12:25:22 -34.298378 0.061277 BFGS: 34 12:25:22 -34.298807 0.062408 BFGS: 35 12:25:22 -34.299830 0.062185 BFGS: 36 12:25:22 -34.301773 0.056274 BFGS: 37 12:25:22 -34.303974 0.044427 BFGS: 38 12:25:23 -34.305871 0.030023 BFGS: 39 12:25:23 -34.307286 0.013311 BFGS: 40 12:25:23 -34.307786 0.002525 BFGS: 41 12:25:23 -34.307821 0.001443 BFGS: 42 12:25:23 -34.307826 0.000561 BFGS: 43 12:25:23 -34.307826 0.000323 BFGS: 44 12:25:24 -34.307826 0.000034 BFGS: 45 12:25:24 -34.307826 0.000003 BFGS: 46 12:25:24 -34.307826 0.000001 BFGS: 47 12:25:24 -34.307826 0.000000 BFGS: 48 12:25:24 -34.307826 0.000000 BFGS: 49 12:25:24 -34.307826 0.000000 Minimization converged after 49 steps. Maximum force component: 3.0790949841902333e-09 eV/Angstrom Maximum stress component: 3.741141376255923e-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 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.67937377e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.97840720e-48] [2.50219716e-01 2.50219716e-01 1.25296227e-32] [7.49780284e-01 7.49780284e-01 0.00000000e+00] [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] [4.83130474e-36 2.51394909e-01 7.50000000e-01] [5.99982246e-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] [1.87726275e-35 7.48605091e-01 2.50000000e-01] [2.74843192e-35 2.51394909e-01 2.50000000e-01] [6.75222724e-02 3.15435619e-01 0.00000000e+00] [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 6.96090151e-35] [6.84564381e-01 9.32477728e-01 0.00000000e+00]] cellpar = Cell([[8.564391883608716, 1.308321796407254e-35, 4.061491412870135e-32], [-7.329448056127429e-36, 8.564391883608714, 3.2546052712783435e-17], [-5.395450587342987e-32, 2.2166452057562612e-17, 5.533564700280017]]) 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] [ 2.59692235e-09 2.59692235e-09 9.86872265e-27] [-2.59692235e-09 -2.59692235e-09 -9.86871839e-27] [-2.59692235e-09 2.59692235e-09 9.86871626e-27] [ 2.59692235e-09 -2.59692235e-09 -9.86872265e-27] [ 1.74554365e-09 2.66681724e-45 6.82064509e-32] [-1.74554365e-09 -2.66627080e-45 6.82064509e-32] [-1.49384471e-45 1.74554365e-09 6.63327556e-27] [ 1.49384471e-45 -1.74554365e-09 -6.63341197e-27] [-1.74554365e-09 -2.66709047e-45 -1.36412902e-31] [ 1.74554365e-09 2.66654402e-45 8.27789132e-42] [ 1.49384471e-45 -1.74554365e-09 -6.63330966e-27] [-1.49384471e-45 1.74554365e-09 6.63334376e-27] [-7.23143905e-10 -3.07909498e-09 -1.17010512e-26] [ 7.23143905e-10 3.07909498e-09 1.17009830e-26] [ 3.07909498e-09 -7.23143905e-10 -2.74806197e-27] [-3.07909498e-09 7.23143905e-10 2.74809608e-27] [ 7.23143905e-10 -3.07909498e-09 -1.17010171e-26] [-7.23143905e-10 3.07909498e-09 1.17010512e-26] [-3.07909498e-09 -7.23143905e-10 -2.74808265e-27] [ 3.07909498e-09 7.23143905e-10 2.74804812e-27]] stress = [-1.52259305e-11 -1.52259305e-11 -3.74114138e-11 -1.50165013e-27 -1.04034870e-33 -6.75053084e-50] energy per atom = -1.4294927608991788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0