element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -214.751896 2.524093 BFGS: 1 17:02:18 -215.433405 1.377189 BFGS: 2 17:02:18 -215.682041 0.484944 BFGS: 3 17:02:18 -215.705464 0.260102 BFGS: 4 17:02:19 -215.723117 0.232297 BFGS: 5 17:02:19 -215.727801 0.179574 BFGS: 6 17:02:19 -215.734283 0.182539 BFGS: 7 17:02:19 -215.736079 0.186972 BFGS: 8 17:02:19 -215.738815 0.190901 BFGS: 9 17:02:19 -215.741920 0.187047 BFGS: 10 17:02:19 -215.746459 0.169171 BFGS: 11 17:02:19 -215.751623 0.153967 BFGS: 12 17:02:19 -215.756977 0.171644 BFGS: 13 17:02:19 -215.761174 0.114003 BFGS: 14 17:02:20 -215.763027 0.081904 BFGS: 15 17:02:20 -215.763608 0.085639 BFGS: 16 17:02:20 -215.763953 0.084585 BFGS: 17 17:02:20 -215.764672 0.080857 BFGS: 18 17:02:20 -215.766200 0.090852 BFGS: 19 17:02:20 -215.769082 0.133052 BFGS: 20 17:02:20 -215.772103 0.129041 BFGS: 21 17:02:20 -215.774654 0.076687 BFGS: 22 17:02:20 -215.775389 0.018981 BFGS: 23 17:02:20 -215.775447 0.017429 BFGS: 24 17:02:20 -215.775458 0.016039 BFGS: 25 17:02:20 -215.775470 0.014802 BFGS: 26 17:02:21 -215.775507 0.012555 BFGS: 27 17:02:21 -215.775579 0.012807 BFGS: 28 17:02:21 -215.775702 0.013395 BFGS: 29 17:02:21 -215.775819 0.009766 BFGS: 30 17:02:21 -215.775868 0.003258 BFGS: 31 17:02:21 -215.775874 0.000554 BFGS: 32 17:02:21 -215.775875 0.000035 BFGS: 33 17:02:21 -215.775875 0.000003 BFGS: 34 17:02:21 -215.775875 0.000000 BFGS: 35 17:02:22 -215.775875 0.000000 BFGS: 36 17:02:22 -215.775875 0.000000 Minimization converged after 36 steps. Maximum force component: 7.47763857170819e-09 eV/Angstrom Maximum stress component: 8.174370347156372e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.77987415e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.77987415e-52 5.00000000e-01] [3.20426607e-33 6.05829842e-01 2.50000000e-01] [5.00000000e-01 3.94170158e-01 2.50000000e-01] [0.00000000e+00 3.94170158e-01 7.50000000e-01] [5.00000000e-01 6.05829842e-01 7.50000000e-01] [2.50000000e-01 9.30683805e-36 7.97480633e-01] [7.50000000e-01 8.25506979e-36 7.02519367e-01] [7.50000000e-01 0.00000000e+00 2.02519367e-01] [2.50000000e-01 0.00000000e+00 2.97480633e-01] [2.50000000e-01 5.00000000e-01 9.65731682e-01] [7.50000000e-01 5.00000000e-01 5.34268318e-01] [7.50000000e-01 5.00000000e-01 3.42683180e-02] [2.50000000e-01 5.00000000e-01 4.65731682e-01] [8.81130089e-01 7.63038299e-01 1.13016893e-01] [6.18869911e-01 2.36961701e-01 1.13016893e-01] [1.18869911e-01 7.63038299e-01 3.86983107e-01] [3.81130089e-01 2.36961701e-01 3.86983107e-01] [1.18869911e-01 2.36961701e-01 8.86983107e-01] [3.81130089e-01 7.63038299e-01 8.86983107e-01] [8.81130089e-01 2.36961701e-01 6.13016893e-01] [6.18869911e-01 7.63038299e-01 6.13016893e-01]] cellpar = Cell([[7.640964572003334, -9.98552377517111e-37, 0.0], [1.041381333667334e-36, 4.223417000948097, 0.0], [0.0, 0.0, 8.30706563984137]]) 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] [ 1.84378507e-45 7.47763857e-09 0.00000000e+00] [ 3.01382911e-30 -7.47763857e-09 -3.27655966e-30] [-1.84378507e-45 -7.47763857e-09 -3.27655966e-30] [-1.50691456e-30 7.47763857e-09 -2.45741975e-30] [ 1.50691456e-30 3.33168856e-30 -4.38368690e-09] [-4.10752511e-67 -1.66584428e-30 4.38368690e-09] [ 0.00000000e+00 0.00000000e+00 4.38368690e-09] [ 2.05376255e-67 8.32922140e-31 -4.38368690e-09] [-7.53457279e-31 1.66584428e-30 3.85953189e-09] [-4.10752511e-67 -1.66584428e-30 -3.85953189e-09] [-4.10752511e-67 -1.66584428e-30 -3.85953189e-09] [ 7.53457279e-31 8.32922140e-31 3.85953189e-09] [-5.51855728e-10 1.17281431e-09 -4.41005129e-10] [ 5.51855728e-10 -1.17281431e-09 -4.41005129e-10] [ 5.51855728e-10 1.17281431e-09 4.41005129e-10] [-5.51855728e-10 -1.17281431e-09 4.41005129e-10] [ 5.51855728e-10 -1.17281431e-09 4.41005129e-10] [-5.51855728e-10 1.17281431e-09 4.41005129e-10] [-5.51855728e-10 -1.17281431e-09 -4.41005129e-10] [ 5.51855728e-10 1.17281431e-09 -4.41005129e-10]] stress = [-1.01013436e-11 -1.24561325e-11 8.17437035e-11 0.00000000e+00 0.00000000e+00 4.88898021e-32] energy per atom = -8.990661448405767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0