element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', '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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 16:33:39 -255.547926 4.080952 BFGS: 1 16:33:39 -257.278942 1.435821 BFGS: 2 16:33:39 -257.574266 0.636473 BFGS: 3 16:33:39 -257.606063 0.660298 BFGS: 4 16:33:39 -257.656635 0.652150 BFGS: 5 16:33:39 -257.708606 0.626238 BFGS: 6 16:33:39 -257.755778 0.578485 BFGS: 7 16:33:39 -257.802906 0.527181 BFGS: 8 16:33:39 -257.849702 0.474854 BFGS: 9 16:33:39 -257.895430 0.423862 BFGS: 10 16:33:39 -257.939277 0.373509 BFGS: 11 16:33:39 -257.980375 0.325149 BFGS: 12 16:33:39 -258.018079 0.302802 BFGS: 13 16:33:39 -258.051567 0.271105 BFGS: 14 16:33:39 -258.080286 0.230689 BFGS: 15 16:33:39 -258.103651 0.182585 BFGS: 16 16:33:39 -258.121121 0.128816 BFGS: 17 16:33:39 -258.132278 0.088409 BFGS: 18 16:33:39 -258.137046 0.076803 BFGS: 19 16:33:39 -258.138708 0.063359 BFGS: 20 16:33:39 -258.141896 0.050216 BFGS: 21 16:33:39 -258.142894 0.059940 BFGS: 22 16:33:39 -258.143369 0.065268 BFGS: 23 16:33:39 -258.143671 0.064895 BFGS: 24 16:33:39 -258.144045 0.059818 BFGS: 25 16:33:39 -258.144436 0.051670 BFGS: 26 16:33:39 -258.145003 0.039905 BFGS: 27 16:33:40 -258.145881 0.039313 BFGS: 28 16:33:40 -258.147079 0.045367 BFGS: 29 16:33:40 -258.148116 0.036244 BFGS: 30 16:33:40 -258.148598 0.019078 BFGS: 31 16:33:40 -258.148726 0.009409 BFGS: 32 16:33:40 -258.148765 0.006392 BFGS: 33 16:33:40 -258.148783 0.003306 BFGS: 34 16:33:40 -258.148790 0.001937 BFGS: 35 16:33:40 -258.148791 0.000851 BFGS: 36 16:33:40 -258.148791 0.000299 BFGS: 37 16:33:40 -258.148791 0.000086 BFGS: 38 16:33:41 -258.148791 0.000027 BFGS: 39 16:33:41 -258.148791 0.000004 BFGS: 40 16:33:41 -258.148791 0.000000 BFGS: 41 16:33:41 -258.148791 0.000000 BFGS: 42 16:33:41 -258.148791 0.000000 Minimization converged after 42 steps. Maximum force component: 8.636518393897548e-09 eV/Angstrom Maximum stress component: 2.455206918168952e-10 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 = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.16260505e-53] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.96061167e-01 8.03938833e-01 2.50000000e-01] [1.96061167e-01 3.92122334e-01 2.50000000e-01] [6.07877666e-01 8.03938833e-01 2.50000000e-01] [8.03938833e-01 1.96061167e-01 7.50000000e-01] [8.03938833e-01 6.07877666e-01 7.50000000e-01] [3.92122334e-01 1.96061167e-01 7.50000000e-01] [1.39857961e-01 3.10511646e-01 5.74598218e-01] [6.89488354e-01 8.29346315e-01 5.74598218e-01] [1.70653685e-01 8.60142039e-01 5.74598218e-01] [6.89488354e-01 8.60142039e-01 9.25401782e-01] [1.70653685e-01 3.10511646e-01 9.25401782e-01] [1.39857961e-01 8.29346315e-01 9.25401782e-01] [8.60142039e-01 6.89488354e-01 4.25401782e-01] [3.10511646e-01 1.70653685e-01 4.25401782e-01] [8.29346315e-01 1.39857961e-01 4.25401782e-01] [3.10511646e-01 1.39857961e-01 7.45982179e-02] [8.29346315e-01 6.89488354e-01 7.45982179e-02] [8.60142039e-01 1.70653685e-01 7.45982179e-02] [9.41355687e-01 2.91506826e-01 5.69931242e-01] [7.08493174e-01 6.49848861e-01 5.69931242e-01] [3.50151139e-01 5.86443131e-02 5.69931242e-01] [7.08493174e-01 5.86443131e-02 9.30068758e-01] [3.50151139e-01 2.91506826e-01 9.30068758e-01] [9.41355687e-01 6.49848861e-01 9.30068758e-01] [5.86443131e-02 7.08493174e-01 4.30068758e-01] [2.91506826e-01 3.50151139e-01 4.30068758e-01] [6.49848861e-01 9.41355687e-01 4.30068758e-01] [2.91506826e-01 9.41355687e-01 6.99312416e-02] [6.49848861e-01 7.08493174e-01 6.99312416e-02] [5.86443131e-02 3.50151139e-01 6.99312416e-02]] cellpar = Cell([[8.412920579636358, -7.210325290212847e-18, -8.663363814012035e-37], [-4.206460289818179, 7.285802941985992, -1.0329722377226603e-36], [1.1259046180928672e-36, 5.534570480709728e-36, 7.724378244834152]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.47944433e-09 -4.31825920e-09 -5.07788335e-31] [ 8.15215861e-25 8.63651839e-09 5.07788335e-31] [-7.47944433e-09 -4.31825920e-09 -2.03115334e-30] [-7.47944433e-09 4.31825920e-09 -5.07788335e-31] [-8.15215861e-25 -8.63651839e-09 8.88629585e-31] [ 7.47944433e-09 4.31825920e-09 2.03115334e-30] [ 3.37065197e-09 -5.84260793e-09 5.29052843e-09] [ 3.37452091e-09 5.84037419e-09 5.29052843e-09] [-6.74517287e-09 2.23373446e-12 5.29052843e-09] [ 6.74517287e-09 2.23373446e-12 -5.29052843e-09] [-3.37065197e-09 -5.84260793e-09 -5.29052843e-09] [-3.37452091e-09 5.84037419e-09 -5.29052843e-09] [-3.37065197e-09 5.84260793e-09 -5.29052843e-09] [-3.37452091e-09 -5.84037419e-09 -5.29052843e-09] [ 6.74517287e-09 -2.23373446e-12 -5.29052843e-09] [-6.74517287e-09 -2.23373446e-12 5.29052843e-09] [ 3.37065197e-09 5.84260793e-09 5.29052843e-09] [ 3.37452091e-09 -5.84037419e-09 5.29052843e-09] [ 8.40827019e-09 -2.31139657e-09 -1.64018200e-09] [-2.20240695e-09 8.43747387e-09 -1.64018200e-09] [-6.20586324e-09 -6.12607730e-09 -1.64018200e-09] [ 6.20586324e-09 -6.12607730e-09 1.64018200e-09] [-8.40827019e-09 -2.31139657e-09 1.64018200e-09] [ 2.20240695e-09 8.43747387e-09 1.64018200e-09] [-8.40827019e-09 2.31139657e-09 1.64018200e-09] [ 2.20240695e-09 -8.43747387e-09 1.64018200e-09] [ 6.20586324e-09 6.12607730e-09 1.64018200e-09] [-6.20586324e-09 6.12607730e-09 -1.64018200e-09] [ 8.40827019e-09 2.31139657e-09 -1.64018200e-09] [-2.20240695e-09 -8.43747387e-09 -1.64018200e-09]] stress = [ 2.45520692e-10 2.45520692e-10 1.33668698e-10 -4.20330788e-47 1.50386511e-47 -2.54795401e-26] energy per atom = -7.170799761826046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0