element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 15:04:18 -310.024556 2.7249 BFGS: 1 15:04:18 -311.258180 1.1342 BFGS: 2 15:04:18 -311.516884 0.2972 BFGS: 3 15:04:18 -311.534878 0.1616 BFGS: 4 15:04:18 -311.550306 0.1398 BFGS: 5 15:04:19 -311.554776 0.0869 BFGS: 6 15:04:19 -311.556450 0.0582 BFGS: 7 15:04:19 -311.557171 0.0566 BFGS: 8 15:04:19 -311.558065 0.0510 BFGS: 9 15:04:19 -311.558609 0.0449 BFGS: 10 15:04:19 -311.558946 0.0403 BFGS: 11 15:04:19 -311.559285 0.0360 BFGS: 12 15:04:19 -311.559870 0.0421 BFGS: 13 15:04:19 -311.560638 0.0399 BFGS: 14 15:04:19 -311.561285 0.0330 BFGS: 15 15:04:19 -311.561620 0.0208 BFGS: 16 15:04:19 -311.561827 0.0264 BFGS: 17 15:04:19 -311.562100 0.0284 BFGS: 18 15:04:19 -311.562461 0.0263 BFGS: 19 15:04:19 -311.562733 0.0166 BFGS: 20 15:04:19 -311.562817 0.0056 BFGS: 21 15:04:19 -311.562826 0.0008 BFGS: 22 15:04:19 -311.562826 0.0003 BFGS: 23 15:04:19 -311.562826 0.0001 BFGS: 24 15:04:19 -311.562826 0.0000 BFGS: 25 15:04:19 -311.562826 0.0000 BFGS: 26 15:04:19 -311.562826 0.0000 BFGS: 27 15:04:19 -311.562826 0.0000 Minimization converged after 27 steps. Maximum force component: 4.537004829338956e-09 eV/Angstrom Maximum stress component: 4.648059551627774e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.60115033e-01 4.82687368e-36 0.00000000e+00] [7.39884967e-01 1.61078549e-35 0.00000000e+00] [0.00000000e+00 2.60115033e-01 5.51251749e-36] [0.00000000e+00 7.39884967e-01 1.80792275e-35] [5.17162413e-36 0.00000000e+00 2.60115033e-01] [1.81419205e-35 0.00000000e+00 7.39884967e-01] [8.35703216e-01 1.22275910e-36 5.00000000e-01] [1.64296784e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 8.35703216e-01 3.22967264e-36] [5.00000000e-01 1.64296784e-01 0.00000000e+00] [2.68894524e-36 5.00000000e-01 8.35703216e-01] [0.00000000e+00 5.00000000e-01 1.64296784e-01] [7.41898069e-01 3.10618916e-01 9.13168584e-01] [2.58101931e-01 6.89381084e-01 9.13168584e-01] [2.58101931e-01 3.10618916e-01 8.68314160e-02] [7.41898069e-01 6.89381084e-01 8.68314160e-02] [9.13168584e-01 7.41898069e-01 3.10618916e-01] [9.13168584e-01 2.58101931e-01 6.89381084e-01] [8.68314160e-02 2.58101931e-01 3.10618916e-01] [8.68314160e-02 7.41898069e-01 6.89381084e-01] [3.10618916e-01 9.13168584e-01 7.41898069e-01] [6.89381084e-01 9.13168584e-01 2.58101931e-01] [3.10618916e-01 8.68314160e-02 2.58101931e-01] [6.89381084e-01 8.68314160e-02 7.41898069e-01] [9.15608437e-01 3.38823380e-01 8.56036936e-01] [8.43915627e-02 6.61176620e-01 8.56036936e-01] [8.43915627e-02 3.38823380e-01 1.43963064e-01] [9.15608437e-01 6.61176620e-01 1.43963064e-01] [8.56036936e-01 9.15608437e-01 3.38823380e-01] [8.56036936e-01 8.43915627e-02 6.61176620e-01] [1.43963064e-01 8.43915627e-02 3.38823380e-01] [1.43963064e-01 9.15608437e-01 6.61176620e-01] [3.38823380e-01 8.56036936e-01 9.15608437e-01] [6.61176620e-01 8.56036936e-01 8.43915627e-02] [3.38823380e-01 1.43963064e-01 8.43915627e-02] [6.61176620e-01 1.43963064e-01 9.15608437e-01]] cellpar = Cell([8.805993470965513, 8.805993470965513, 8.805993470965513]) forces = [[ 1.64747224e-09 0.00000000e+00 0.00000000e+00] [-1.64747224e-09 -1.15778400e-30 -5.78891998e-31] [ 0.00000000e+00 1.64747224e-09 0.00000000e+00] [-4.63113599e-30 -1.64747224e-09 -4.63113599e-30] [ 0.00000000e+00 1.15778400e-30 1.64747224e-09] [-4.63113599e-30 -4.63113599e-30 -1.64747224e-09] [ 1.02885061e-09 2.89445999e-31 -5.78891998e-31] [-1.02885061e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.02885061e-09 0.00000000e+00] [ 0.00000000e+00 -1.02885061e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.02885061e-09] [ 0.00000000e+00 -2.89445999e-31 -1.02885061e-09] [-4.53700483e-09 9.09245301e-10 -2.97191108e-09] [ 4.53700483e-09 -9.09245301e-10 -2.97191108e-09] [ 4.53700483e-09 9.09245301e-10 2.97191108e-09] [-4.53700483e-09 -9.09245301e-10 2.97191108e-09] [-2.97191108e-09 -4.53700483e-09 9.09245301e-10] [-2.97191108e-09 4.53700483e-09 -9.09245301e-10] [ 2.97191108e-09 4.53700483e-09 9.09245301e-10] [ 2.97191108e-09 -4.53700483e-09 -9.09245301e-10] [ 9.09245301e-10 -2.97191108e-09 -4.53700483e-09] [-9.09245301e-10 -2.97191108e-09 4.53700483e-09] [ 9.09245301e-10 2.97191108e-09 4.53700483e-09] [-9.09245301e-10 2.97191108e-09 -4.53700483e-09] [ 1.20153984e-09 -4.64223155e-10 -3.91009913e-11] [-1.20153984e-09 4.64223155e-10 -3.91009913e-11] [-1.20153984e-09 -4.64223155e-10 3.91009913e-11] [ 1.20153984e-09 4.64223155e-10 3.91009913e-11] [-3.91009913e-11 1.20153984e-09 -4.64223155e-10] [-3.91009913e-11 -1.20153984e-09 4.64223155e-10] [ 3.91009913e-11 -1.20153984e-09 -4.64223155e-10] [ 3.91009913e-11 1.20153984e-09 4.64223155e-10] [-4.64223155e-10 -3.91009913e-11 1.20153984e-09] [ 4.64223155e-10 -3.91009913e-11 -1.20153984e-09] [-4.64223155e-10 3.91009913e-11 -1.20153984e-09] [ 4.64223155e-10 3.91009913e-11 1.20153984e-09]] stress = [4.64805955e-11 4.64805955e-11 4.64805955e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.654522947469543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0