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 11:23:49 -255.547926 4.0810 BFGS: 1 11:23:49 -257.278942 1.4358 BFGS: 2 11:23:49 -257.574266 0.6365 BFGS: 3 11:23:50 -257.606063 0.6603 BFGS: 4 11:23:50 -257.656635 0.6521 BFGS: 5 11:23:50 -257.708606 0.6262 BFGS: 6 11:23:51 -257.755778 0.5785 BFGS: 7 11:23:51 -257.802906 0.5272 BFGS: 8 11:23:51 -257.849702 0.4749 BFGS: 9 11:23:51 -257.895430 0.4239 BFGS: 10 11:23:51 -257.939277 0.3735 BFGS: 11 11:23:51 -257.980375 0.3251 BFGS: 12 11:23:51 -258.018079 0.3028 BFGS: 13 11:23:51 -258.051567 0.2711 BFGS: 14 11:23:51 -258.080286 0.2307 BFGS: 15 11:23:51 -258.103651 0.1826 BFGS: 16 11:23:51 -258.121121 0.1288 BFGS: 17 11:23:51 -258.132278 0.0884 BFGS: 18 11:23:51 -258.137046 0.0768 BFGS: 19 11:23:52 -258.138708 0.0634 BFGS: 20 11:23:52 -258.141896 0.0502 BFGS: 21 11:23:52 -258.142894 0.0599 BFGS: 22 11:23:52 -258.143369 0.0653 BFGS: 23 11:23:52 -258.143671 0.0649 BFGS: 24 11:23:52 -258.144045 0.0598 BFGS: 25 11:23:52 -258.144436 0.0517 BFGS: 26 11:23:52 -258.145003 0.0399 BFGS: 27 11:23:52 -258.145881 0.0393 BFGS: 28 11:23:52 -258.147079 0.0454 BFGS: 29 11:23:52 -258.148116 0.0362 BFGS: 30 11:23:52 -258.148598 0.0191 BFGS: 31 11:23:52 -258.148726 0.0094 BFGS: 32 11:23:52 -258.148765 0.0064 BFGS: 33 11:23:52 -258.148783 0.0033 BFGS: 34 11:23:52 -258.148790 0.0019 BFGS: 35 11:23:52 -258.148791 0.0009 BFGS: 36 11:23:53 -258.148791 0.0003 BFGS: 37 11:23:53 -258.148791 0.0001 BFGS: 38 11:23:53 -258.148791 0.0000 BFGS: 39 11:23:53 -258.148791 0.0000 BFGS: 40 11:23:53 -258.148791 0.0000 BFGS: 41 11:23:53 -258.148791 0.0000 BFGS: 42 11:23:53 -258.148791 0.0000 Minimization converged after 42 steps. Maximum force component: 8.636534269352487e-09 eV/Angstrom Maximum stress component: 2.455202179146476e-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 5.40651264e-54] [1.00000000e+00 5.00000000e-01 1.62195379e-53] [5.00000000e-01 5.00000000e-01 1.08130253e-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([[8.412920579636362, -9.298840377260802e-18, 3.6673277670229705e-37], [-4.206460289818181, 7.2858029419859855, 3.7473215896389818e-37], [2.8273648996317004e-37, 7.0803744634500185e-37, 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] [ 7.47945808e-09 -4.31826713e-09 1.01557667e-30] [ 2.98077458e-25 8.63653427e-09 -1.52336500e-30] [-7.47945808e-09 -4.31826713e-09 1.52336500e-30] [-7.47945808e-09 4.31826713e-09 -5.07788335e-30] [ 5.71798142e-25 -8.63653427e-09 -3.04673001e-30] [ 7.47945808e-09 4.31826713e-09 2.03115334e-30] [ 3.37064838e-09 -5.84258995e-09 5.29053357e-09] [ 3.37450713e-09 5.84036210e-09 5.29053357e-09] [-6.74515551e-09 2.22784748e-12 5.29053357e-09] [ 6.74515551e-09 2.22784748e-12 -5.29053357e-09] [-3.37064838e-09 -5.84258995e-09 -5.29053357e-09] [-3.37450713e-09 5.84036210e-09 -5.29053357e-09] [-3.37064838e-09 5.84258995e-09 -5.29053357e-09] [-3.37450713e-09 -5.84036210e-09 -5.29053357e-09] [ 6.74515551e-09 -2.22784748e-12 -5.29053357e-09] [-6.74515551e-09 -2.22784748e-12 5.29053357e-09] [ 3.37064838e-09 5.84258995e-09 5.29053357e-09] [ 3.37450713e-09 -5.84036210e-09 5.29053357e-09] [ 8.40828371e-09 -2.31140667e-09 -1.64017693e-09] [-2.20240496e-09 8.43749063e-09 -1.64017693e-09] [-6.20587875e-09 -6.12608396e-09 -1.64017693e-09] [ 6.20587875e-09 -6.12608396e-09 1.64017693e-09] [-8.40828371e-09 -2.31140667e-09 1.64017693e-09] [ 2.20240496e-09 8.43749063e-09 1.64017693e-09] [-8.40828371e-09 2.31140667e-09 1.64017693e-09] [ 2.20240496e-09 -8.43749063e-09 1.64017693e-09] [ 6.20587875e-09 6.12608396e-09 1.64017693e-09] [-6.20587875e-09 6.12608396e-09 -1.64017693e-09] [ 8.40828371e-09 2.31140667e-09 -1.64017693e-09] [-2.20240496e-09 -8.43749063e-09 -1.64017693e-09]] stress = [ 2.45520218e-10 2.45520218e-10 1.33668329e-10 -1.89815468e-33 -2.02320021e-33 -6.20932419e-26] energy per atom = -7.17079976182604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0