element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', '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: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] 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. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 02:51:58 -214.954478 1.6691 BFGS: 1 02:51:58 -215.183812 0.9302 BFGS: 2 02:51:58 -215.307893 0.5998 BFGS: 3 02:51:58 -215.325512 0.5495 BFGS: 4 02:51:58 -215.376085 0.4119 BFGS: 5 02:51:58 -215.420601 0.4602 BFGS: 6 02:51:58 -215.468034 0.5590 BFGS: 7 02:51:58 -215.518137 0.6125 BFGS: 8 02:51:58 -215.569827 0.6404 BFGS: 9 02:51:58 -215.621735 0.6521 BFGS: 10 02:51:58 -215.673503 0.6481 BFGS: 11 02:51:58 -215.724394 0.6301 BFGS: 12 02:51:58 -215.773497 0.6012 BFGS: 13 02:51:58 -215.820147 0.5636 BFGS: 14 02:51:58 -215.863508 0.5190 BFGS: 15 02:51:58 -215.903191 0.4669 BFGS: 16 02:51:58 -215.938378 0.4073 BFGS: 17 02:51:58 -215.968417 0.3386 BFGS: 18 02:51:58 -215.992840 0.2586 BFGS: 19 02:51:58 -216.010918 0.1901 BFGS: 20 02:51:58 -216.022279 0.1238 BFGS: 21 02:51:58 -216.027208 0.1188 BFGS: 22 02:51:58 -216.032849 0.1401 BFGS: 23 02:51:58 -216.043561 0.1752 BFGS: 24 02:51:58 -216.054613 0.1964 BFGS: 25 02:51:58 -216.066092 0.2193 BFGS: 26 02:51:58 -216.075194 0.2661 BFGS: 27 02:51:58 -216.081538 0.2964 BFGS: 28 02:51:58 -216.086722 0.3151 BFGS: 29 02:51:58 -216.092646 0.3287 BFGS: 30 02:51:58 -216.099801 0.3381 BFGS: 31 02:51:58 -216.108831 0.3425 BFGS: 32 02:51:58 -216.119741 0.3416 BFGS: 33 02:51:58 -216.132198 0.3314 BFGS: 34 02:51:58 -216.144273 0.3148 BFGS: 35 02:51:58 -216.155187 0.2948 BFGS: 36 02:51:58 -216.165014 0.2703 BFGS: 37 02:51:58 -216.174011 0.2404 BFGS: 38 02:51:58 -216.182182 0.2167 BFGS: 39 02:51:58 -216.189642 0.2213 BFGS: 40 02:51:58 -216.196487 0.2212 BFGS: 41 02:51:58 -216.202818 0.2167 BFGS: 42 02:51:58 -216.208751 0.2076 BFGS: 43 02:51:58 -216.214426 0.1935 BFGS: 44 02:51:58 -216.220017 0.2130 BFGS: 45 02:51:58 -216.225904 0.2401 BFGS: 46 02:51:58 -216.231042 0.2552 BFGS: 47 02:51:58 -216.236679 0.2538 BFGS: 48 02:51:58 -216.242797 0.2322 BFGS: 49 02:51:58 -216.249546 0.1945 BFGS: 50 02:51:58 -216.257634 0.1524 BFGS: 51 02:51:58 -216.265796 0.1208 BFGS: 52 02:51:58 -216.274017 0.1374 BFGS: 53 02:51:58 -216.282160 0.1497 BFGS: 54 02:51:58 -216.290249 0.1576 BFGS: 55 02:51:58 -216.298246 0.1620 BFGS: 56 02:51:58 -216.306075 0.1639 BFGS: 57 02:51:58 -216.313775 0.1635 BFGS: 58 02:51:58 -216.321308 0.1604 BFGS: 59 02:51:58 -216.328280 0.1551 BFGS: 60 02:51:58 -216.334839 0.1488 BFGS: 61 02:51:58 -216.340997 0.1415 BFGS: 62 02:51:58 -216.346688 0.1334 BFGS: 63 02:51:58 -216.352098 0.1240 BFGS: 64 02:51:58 -216.357013 0.1126 BFGS: 65 02:51:58 -216.361362 0.0995 BFGS: 66 02:51:58 -216.365036 0.0841 BFGS: 67 02:51:58 -216.367938 0.0668 BFGS: 68 02:51:58 -216.369999 0.0473 BFGS: 69 02:51:58 -216.371091 0.0238 BFGS: 70 02:51:58 -216.371223 0.0131 BFGS: 71 02:51:58 -216.371256 0.0090 BFGS: 72 02:51:58 -216.371301 0.0028 BFGS: 73 02:51:58 -216.371305 0.0008 BFGS: 74 02:51:58 -216.371305 0.0003 BFGS: 75 02:51:58 -216.371305 0.0002 BFGS: 76 02:51:58 -216.371305 0.0001 BFGS: 77 02:51:58 -216.371305 0.0000 BFGS: 78 02:51:58 -216.371305 0.0000 BFGS: 79 02:51:58 -216.371305 0.0000 BFGS: 80 02:51:58 -216.371305 0.0000 BFGS: 81 02:51:58 -216.371305 0.0000 BFGS: 82 02:51:58 -216.371305 0.0000 BFGS: 83 02:51:58 -216.371305 0.0000 BFGS: 84 02:51:58 -216.371305 0.0000 Minimization converged after 84 steps. Maximum force component: 4.28940360184052e-09 eV/Angstrom Maximum stress component: 6.379643676054354e-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 9.19471640e-02] [5.00000000e-01 3.49990554e-49 9.19471640e-02] [5.00000000e-01 5.00000000e-01 5.91947164e-01] [0.00000000e+00 5.00000000e-01 5.91947164e-01] [2.50000000e-01 5.43292690e-02 5.19622376e-02] [7.50000000e-01 9.45670731e-01 5.19622376e-02] [7.50000000e-01 5.54329269e-01 5.51962238e-01] [2.50000000e-01 4.45670731e-01 5.51962238e-01] [4.02699333e-01 3.14062680e-01 1.79848800e-01] [5.97300667e-01 6.85937320e-01 1.79848800e-01] [9.02699333e-01 6.85937320e-01 1.79848800e-01] [9.73006669e-02 3.14062680e-01 1.79848800e-01] [9.02699333e-01 8.14062680e-01 6.79848800e-01] [9.73006669e-02 1.85937320e-01 6.79848800e-01] [4.02699333e-01 1.85937320e-01 6.79848800e-01] [5.97300667e-01 8.14062680e-01 6.79848800e-01] [3.90218298e-01 1.33941580e-01 9.06496309e-04] [6.09781702e-01 8.66058420e-01 9.06496309e-04] [8.90218298e-01 8.66058420e-01 9.06496309e-04] [1.09781702e-01 1.33941580e-01 9.06496309e-04] [8.90218298e-01 6.33941580e-01 5.00906496e-01] [1.09781702e-01 3.66058420e-01 5.00906496e-01] [3.90218298e-01 3.66058420e-01 5.00906496e-01] [6.09781702e-01 6.33941580e-01 5.00906496e-01]] cellpar = Cell([[10.53759141525385, 0.0, 0.0], [0.0, 7.520634754518015, -5.80425579668488e-48], [0.0, -4.462565839484005e-47, 4.831145055019366]]) forces = [[ 0.00000000e+00 -3.96215509e-56 4.28940360e-09] [ 0.00000000e+00 -3.96215509e-56 4.28940360e-09] [ 0.00000000e+00 -3.96215509e-56 4.28940360e-09] [ 0.00000000e+00 -3.96215509e-56 4.28940360e-09] [-1.03908674e-30 4.36224932e-10 -6.12151103e-10] [ 0.00000000e+00 -4.36224932e-10 -6.12151103e-10] [ 0.00000000e+00 4.36224932e-10 -6.12151103e-10] [-1.03908674e-30 -4.36224932e-10 -6.12151103e-10] [-1.00707113e-10 -2.21022161e-09 -7.45564652e-10] [ 1.00707113e-10 2.21022161e-09 -7.45564652e-10] [-1.00707113e-10 2.21022161e-09 -7.45564652e-10] [ 1.00707113e-10 -2.21022161e-09 -7.45564652e-10] [-1.00707113e-10 -2.21022161e-09 -7.45564652e-10] [ 1.00707113e-10 2.21022161e-09 -7.45564652e-10] [-1.00707113e-10 2.21022161e-09 -7.45564652e-10] [ 1.00707113e-10 -2.21022161e-09 -7.45564652e-10] [ 6.07725174e-10 -2.56858758e-09 -1.09306133e-09] [-6.07725174e-10 2.56858758e-09 -1.09306133e-09] [ 6.07725174e-10 2.56858758e-09 -1.09306133e-09] [-6.07725174e-10 -2.56858758e-09 -1.09306133e-09] [ 6.07725174e-10 -2.56858758e-09 -1.09306133e-09] [-6.07725174e-10 2.56858758e-09 -1.09306133e-09] [ 6.07725174e-10 2.56858758e-09 -1.09306133e-09] [-6.07725174e-10 -2.56858758e-09 -1.09306133e-09]] stress = [ 6.37964368e-11 1.97606572e-11 -5.85901435e-11 4.05862364e-58 0.00000000e+00 0.00000000e+00] energy per atom = -9.015471050483342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0