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 09:23:17 -472.460039 2.694060 BFGS: 1 09:23:18 -473.917846 1.311873 BFGS: 2 09:23:18 -474.328686 0.289537 BFGS: 3 09:23:19 -474.349765 0.216713 BFGS: 4 09:23:19 -474.360613 0.219198 BFGS: 5 09:23:19 -474.364076 0.233503 BFGS: 6 09:23:19 -474.367447 0.245823 BFGS: 7 09:23:20 -474.371201 0.249260 BFGS: 8 09:23:20 -474.374916 0.238953 BFGS: 9 09:23:20 -474.379180 0.216484 BFGS: 10 09:23:21 -474.385704 0.179975 BFGS: 11 09:23:21 -474.392656 0.148903 BFGS: 12 09:23:21 -474.400042 0.133072 BFGS: 13 09:23:21 -474.407525 0.130372 BFGS: 14 09:23:21 -474.414682 0.119672 BFGS: 15 09:23:22 -474.421106 0.102546 BFGS: 16 09:23:22 -474.426436 0.080148 BFGS: 17 09:23:22 -474.430360 0.054807 BFGS: 18 09:23:22 -474.432630 0.065087 BFGS: 19 09:23:23 -474.433186 0.070220 BFGS: 20 09:23:23 -474.433387 0.070139 BFGS: 21 09:23:23 -474.434467 0.064836 BFGS: 22 09:23:23 -474.435687 0.054339 BFGS: 23 09:23:23 -474.437638 0.049638 BFGS: 24 09:23:23 -474.439332 0.045589 BFGS: 25 09:23:24 -474.440377 0.029985 BFGS: 26 09:23:24 -474.440785 0.015945 BFGS: 27 09:23:24 -474.440946 0.013183 BFGS: 28 09:23:24 -474.441015 0.006850 BFGS: 29 09:23:24 -474.441037 0.001644 BFGS: 30 09:23:24 -474.441040 0.000338 BFGS: 31 09:23:25 -474.441040 0.000127 BFGS: 32 09:23:25 -474.441040 0.000022 BFGS: 33 09:23:25 -474.441040 0.000003 BFGS: 34 09:23:25 -474.441040 0.000000 BFGS: 35 09:23:25 -474.441040 0.000000 BFGS: 36 09:23:25 -474.441040 0.000000 Minimization converged after 36 steps. Maximum force component: 9.021295509234204e-09 eV/Angstrom Maximum stress component: 1.1198329064993757e-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 0.00000000e+00] [1.00000000e+00 5.00000000e-01 8.01034685e-33] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[8.388777202005144, -2.55211408880978e-13, 7.971143193357556e-18], [-4.194388601002351, 7.264894163624327, 1.6572751217485047e-17], [1.0266379876507666e-17, 9.178183762939939e-16, 10.963620810834572]]) forces = [[-3.14794527e-29 2.26851727e-29 -7.68779719e-30] [-1.17645838e-29 3.59200594e-43 1.53755944e-29] [-1.47057297e-29 -5.09421421e-30 -5.76584789e-30] [ 1.78306973e-29 -2.26055756e-29 7.68779719e-30] [-1.17645838e-29 3.56626261e-43 -1.53755944e-29] [ 5.88229189e-30 -1.78474026e-43 5.76584789e-30] [-3.52937513e-29 2.03768568e-29 -1.53755944e-29] [-1.17645838e-29 3.59200594e-43 1.53755944e-29] [-2.35291676e-29 7.15826855e-43 -2.23577715e-47] [-7.15066108e-29 -8.59648648e-30 -7.68779719e-30] [-7.19888509e-48 -6.43583142e-46 -7.68779719e-30] [-5.58817730e-29 6.62247847e-29 -3.84389859e-30] [ 7.16904324e-29 8.27809809e-30 3.00304578e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.29406270e-29 -6.62247847e-29 -1.15316958e-29] [-8.82343784e-29 -1.01884284e-29 -7.68779719e-30] [-7.19888509e-48 -6.43583142e-46 -7.68779719e-30] [-4.70583351e-29 8.15074274e-29 -7.68779719e-30] [-2.84886701e-09 -7.19564395e-10 -1.85245799e-09] [ 2.04759455e-09 -2.10740900e-09 -1.85245799e-09] [ 8.01272459e-10 2.82697340e-09 -1.85245799e-09] [-2.84886701e-09 -7.19564395e-10 -1.85245799e-09] [ 2.04759455e-09 -2.10740900e-09 -1.85245799e-09] [ 8.01272459e-10 2.82697340e-09 -1.85245799e-09] [-2.84886701e-09 -7.19564395e-10 -1.85245799e-09] [ 2.04759455e-09 -2.10740900e-09 -1.85245799e-09] [ 8.01272459e-10 2.82697340e-09 -1.85245799e-09] [ 2.84886701e-09 7.19564395e-10 1.85245799e-09] [-2.04759455e-09 2.10740900e-09 1.85245799e-09] [-8.01272459e-10 -2.82697340e-09 1.85245799e-09] [ 2.84886701e-09 7.19564395e-10 1.85245799e-09] [-2.04759455e-09 2.10740900e-09 1.85245799e-09] [-8.01272459e-10 -2.82697340e-09 1.85245799e-09] [ 2.84886701e-09 7.19564395e-10 1.85245799e-09] [-2.04759455e-09 2.10740900e-09 1.85245799e-09] [-8.01272459e-10 -2.82697340e-09 1.85245799e-09] [ 9.02129551e-09 -5.18670793e-10 2.80562969e-09] [-4.06146567e-09 8.07200648e-09 2.80562969e-09] [-4.95982984e-09 -7.55333569e-09 2.80562969e-09] [ 9.02129551e-09 -5.18670793e-10 2.80562969e-09] [-4.06146567e-09 8.07200648e-09 2.80562969e-09] [-4.95982984e-09 -7.55333569e-09 2.80562969e-09] [ 9.02129551e-09 -5.18670793e-10 2.80562969e-09] [-4.06146567e-09 8.07200648e-09 2.80562969e-09] [-4.95982984e-09 -7.55333569e-09 2.80562969e-09] [-9.02129551e-09 5.18670793e-10 -2.80562969e-09] [ 4.06146567e-09 -8.07200648e-09 -2.80562969e-09] [ 4.95982984e-09 7.55333569e-09 -2.80562969e-09] [-9.02129551e-09 5.18670793e-10 -2.80562969e-09] [ 4.06146567e-09 -8.07200648e-09 -2.80562969e-09] [ 4.95982984e-09 7.55333569e-09 -2.80562969e-09] [-9.02129551e-09 5.18670793e-10 -2.80562969e-09] [ 4.06146567e-09 -8.07200648e-09 -2.80562969e-09] [ 4.95982984e-09 7.55333569e-09 -2.80562969e-09]] stress = [1.03111230e-11 1.03111230e-11 1.11983291e-10 2.51820609e-26 9.01610106e-27 6.29051922e-28] energy per atom = -8.785945181986458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0