element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] 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 = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 15:40:30 -472.460039 2.694060 BFGS: 1 15:40:31 -473.917846 1.311873 BFGS: 2 15:40:32 -474.328686 0.289537 BFGS: 3 15:40:33 -474.349765 0.216713 BFGS: 4 15:40:34 -474.360613 0.219198 BFGS: 5 15:40:35 -474.364076 0.233503 BFGS: 6 15:40:36 -474.367447 0.245823 BFGS: 7 15:40:36 -474.371201 0.249260 BFGS: 8 15:40:37 -474.374916 0.238953 BFGS: 9 15:40:37 -474.379180 0.216484 BFGS: 10 15:40:38 -474.385704 0.179975 BFGS: 11 15:40:38 -474.392656 0.148903 BFGS: 12 15:40:39 -474.400042 0.133072 BFGS: 13 15:40:40 -474.407525 0.130372 BFGS: 14 15:40:40 -474.414682 0.119672 BFGS: 15 15:40:41 -474.421106 0.102546 BFGS: 16 15:40:41 -474.426436 0.080148 BFGS: 17 15:40:41 -474.430360 0.054807 BFGS: 18 15:40:42 -474.432630 0.065087 BFGS: 19 15:40:42 -474.433186 0.070220 BFGS: 20 15:40:43 -474.433387 0.070139 BFGS: 21 15:40:43 -474.434467 0.064836 BFGS: 22 15:40:44 -474.435687 0.054339 BFGS: 23 15:40:45 -474.437638 0.049638 BFGS: 24 15:40:46 -474.439332 0.045589 BFGS: 25 15:40:46 -474.440377 0.029985 BFGS: 26 15:40:46 -474.440785 0.015945 BFGS: 27 15:40:47 -474.440946 0.013183 BFGS: 28 15:40:48 -474.441015 0.006850 BFGS: 29 15:40:48 -474.441037 0.001644 BFGS: 30 15:40:48 -474.441040 0.000338 BFGS: 31 15:40:48 -474.441040 0.000127 BFGS: 32 15:40:48 -474.441040 0.000022 BFGS: 33 15:40:48 -474.441040 0.000003 BFGS: 34 15:40:49 -474.441040 0.000000 BFGS: 35 15:40:49 -474.441040 0.000000 BFGS: 36 15:40:49 -474.441040 0.000000 Minimization converged after 36 steps. Maximum force component: 9.0212971996324e-09 eV/Angstrom Maximum stress component: 1.1198153351901034e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 2.93010056e-32] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 8.43194406e-34] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.30550268e-01 1.79184629e-01 3.92607951e-01] [8.20815371e-01 6.51365639e-01 3.92607951e-01] [3.48634361e-01 1.69449732e-01 3.92607951e-01] [4.97216935e-01 5.12517962e-01 7.25941284e-01] [4.87482038e-01 9.84698973e-01 7.25941284e-01] [1.53010272e-02 5.02783065e-01 7.25941284e-01] [1.63883602e-01 8.45851296e-01 5.92746174e-02] [1.54148704e-01 3.18032306e-01 5.92746174e-02] [6.81967694e-01 8.36116398e-01 5.92746174e-02] [1.69449732e-01 8.20815371e-01 6.07392049e-01] [1.79184629e-01 3.48634361e-01 6.07392049e-01] [6.51365639e-01 8.30550268e-01 6.07392049e-01] [8.36116398e-01 1.54148704e-01 9.40725383e-01] [8.45851296e-01 6.81967694e-01 9.40725383e-01] [3.18032306e-01 1.63883602e-01 9.40725383e-01] [5.02783065e-01 4.87482038e-01 2.74058716e-01] [5.12517962e-01 1.53010272e-02 2.74058716e-01] [9.84698973e-01 4.97216935e-01 2.74058716e-01] [7.73042453e-03 3.79399966e-01 3.81948119e-01] [6.20600034e-01 6.28330458e-01 3.81948119e-01] [3.71669542e-01 9.92269575e-01 3.81948119e-01] [6.74397091e-01 7.12733300e-01 7.15281453e-01] [2.87266700e-01 9.61663791e-01 7.15281453e-01] [3.83362085e-02 3.25602909e-01 7.15281453e-01] [3.41063758e-01 4.60666331e-02 4.86147861e-02] [9.53933367e-01 2.94997125e-01 4.86147861e-02] [7.05002875e-01 6.58936242e-01 4.86147861e-02] [9.92269575e-01 6.20600034e-01 6.18051881e-01] [3.79399966e-01 3.71669542e-01 6.18051881e-01] [6.28330458e-01 7.73042453e-03 6.18051881e-01] [6.58936242e-01 9.53933367e-01 9.51385214e-01] [4.60666331e-02 7.05002875e-01 9.51385214e-01] [2.94997125e-01 3.41063758e-01 9.51385214e-01] [3.25602909e-01 2.87266700e-01 2.84718547e-01] [7.12733300e-01 3.83362085e-02 2.84718547e-01] [9.61663791e-01 6.74397091e-01 2.84718547e-01]] cellpar = Cell([[8.38877720200521, -3.1671034370093907e-14, 7.971143193339075e-18], [-4.19438860100258, 7.264894163624273, 1.6572751217490168e-17], [1.026637987650815e-17, 9.178183762939949e-16, 10.963620810834572]]) forces = [[-1.19484054e-30 4.77582582e-31 -1.92194930e-30] [-5.14700540e-30 1.91705761e-44 -3.12316761e-30] [ 4.37031824e-45 1.27355355e-30 -9.60974649e-31] [ 4.87127297e-30 -1.75113613e-30 5.76584789e-30] [-5.14700540e-30 2.00152790e-44 6.96706620e-30] [-1.47057297e-30 1.27355355e-30 -2.88292395e-30] [-3.67643243e-31 6.36776776e-31 -1.92194930e-30] [-5.14700540e-30 1.91102402e-44 -3.84389859e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.47057297e-29 -5.55603147e-44 -4.80487324e-31] [ 2.94114595e-30 -5.09421421e-30 -1.16209738e-47] [-8.08815135e-30 -3.82066066e-30 9.60974649e-31] [-1.50733730e-29 5.66265254e-44 -3.36341127e-30] [-2.94114595e-30 5.09421421e-30 1.16209738e-47] [ 9.37490270e-30 4.13904905e-30 4.80487324e-31] [ 1.76468757e-29 -6.66643329e-44 -4.80487324e-31] [ 2.94114595e-30 -5.09421421e-30 -1.16209738e-47] [-8.82343784e-30 -5.09421421e-30 9.60974649e-31] [-2.84884134e-09 -7.19504866e-10 -1.85240944e-09] [ 2.04753016e-09 -2.10741654e-09 -1.85240944e-09] [ 8.01311179e-10 2.82692141e-09 -1.85240944e-09] [-2.84884134e-09 -7.19504866e-10 -1.85240944e-09] [ 2.04753016e-09 -2.10741654e-09 -1.85240944e-09] [ 8.01311179e-10 2.82692141e-09 -1.85240944e-09] [-2.84884134e-09 -7.19504866e-10 -1.85240944e-09] [ 2.04753016e-09 -2.10741654e-09 -1.85240944e-09] [ 8.01311179e-10 2.82692141e-09 -1.85240944e-09] [ 2.84884134e-09 7.19504866e-10 1.85240944e-09] [-2.04753016e-09 2.10741654e-09 1.85240944e-09] [-8.01311179e-10 -2.82692141e-09 1.85240944e-09] [ 2.84884134e-09 7.19504866e-10 1.85240944e-09] [-2.04753016e-09 2.10741654e-09 1.85240944e-09] [-8.01311179e-10 -2.82692141e-09 1.85240944e-09] [ 2.84884134e-09 7.19504866e-10 1.85240944e-09] [-2.04753016e-09 2.10741654e-09 1.85240944e-09] [-8.01311179e-10 -2.82692141e-09 1.85240944e-09] [ 9.02129720e-09 -5.18732572e-10 2.80563724e-09] [-4.06141302e-09 8.07203884e-09 2.80563724e-09] [-4.95988418e-09 -7.55330626e-09 2.80563724e-09] [ 9.02129720e-09 -5.18732572e-10 2.80563724e-09] [-4.06141302e-09 8.07203884e-09 2.80563724e-09] [-4.95988418e-09 -7.55330626e-09 2.80563724e-09] [ 9.02129720e-09 -5.18732572e-10 2.80563724e-09] [-4.06141302e-09 8.07203884e-09 2.80563724e-09] [-4.95988418e-09 -7.55330626e-09 2.80563724e-09] [-9.02129720e-09 5.18732572e-10 -2.80563724e-09] [ 4.06141302e-09 -8.07203884e-09 -2.80563724e-09] [ 4.95988418e-09 7.55330626e-09 -2.80563724e-09] [-9.02129720e-09 5.18732572e-10 -2.80563724e-09] [ 4.06141302e-09 -8.07203884e-09 -2.80563724e-09] [ 4.95988418e-09 7.55330626e-09 -2.80563724e-09] [-9.02129720e-09 5.18732572e-10 -2.80563724e-09] [ 4.06141302e-09 -8.07203884e-09 -2.80563724e-09] [ 4.95988418e-09 7.55330626e-09 -2.80563724e-09]] stress = [ 1.03119793e-11 1.03119793e-11 1.11981534e-10 2.51817170e-26 9.01595863e-27 -1.41152078e-27] energy per atom = -8.78594518198643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0