element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 12:09:24 -423.146795 3.250059 BFGS: 1 12:09:24 -425.549995 1.255428 BFGS: 2 12:09:24 -425.956821 0.352803 BFGS: 3 12:09:25 -425.984022 0.360084 BFGS: 4 12:09:25 -426.081152 0.430983 BFGS: 5 12:09:25 -426.189298 0.640684 BFGS: 6 12:09:26 -426.282101 0.630449 BFGS: 7 12:09:27 -426.358391 0.656100 BFGS: 8 12:09:27 -426.417248 0.726499 BFGS: 9 12:09:27 -426.465211 0.764841 BFGS: 10 12:09:28 -426.510179 0.778658 BFGS: 11 12:09:28 -426.555836 0.782184 BFGS: 12 12:09:29 -426.602790 0.781052 BFGS: 13 12:09:29 -426.650727 0.776288 BFGS: 14 12:09:30 -426.699398 0.769249 BFGS: 15 12:09:30 -426.748243 0.760658 BFGS: 16 12:09:31 -426.796877 0.750685 BFGS: 17 12:09:31 -426.845020 0.739844 BFGS: 18 12:09:32 -426.892413 0.728365 BFGS: 19 12:09:32 -426.938858 0.716351 BFGS: 20 12:09:32 -426.984217 0.703893 BFGS: 21 12:09:33 -427.028391 0.691576 BFGS: 22 12:09:33 -427.071320 0.680317 BFGS: 23 12:09:34 -427.112905 0.669645 BFGS: 24 12:09:34 -427.153151 0.658963 BFGS: 25 12:09:34 -427.192110 0.647757 BFGS: 26 12:09:35 -427.229781 0.635428 BFGS: 27 12:09:35 -427.266256 0.621997 BFGS: 28 12:09:35 -427.301534 0.607595 BFGS: 29 12:09:36 -427.335340 0.588969 BFGS: 30 12:09:36 -427.367903 0.569269 BFGS: 31 12:09:36 -427.398956 0.549099 BFGS: 32 12:09:37 -427.428403 0.528734 BFGS: 33 12:09:37 -427.456222 0.508125 BFGS: 34 12:09:37 -427.482396 0.487290 BFGS: 35 12:09:38 -427.506917 0.466246 BFGS: 36 12:09:38 -427.529766 0.443942 BFGS: 37 12:09:38 -427.550970 0.419783 BFGS: 38 12:09:38 -427.570573 0.394873 BFGS: 39 12:09:39 -427.588456 0.369732 BFGS: 40 12:09:39 -427.604620 0.343249 BFGS: 41 12:09:40 -427.619120 0.316143 BFGS: 42 12:09:40 -427.632036 0.290125 BFGS: 43 12:09:40 -427.643376 0.264720 BFGS: 44 12:09:41 -427.653298 0.239752 BFGS: 45 12:09:41 -427.661965 0.215758 BFGS: 46 12:09:41 -427.669495 0.192564 BFGS: 47 12:09:42 -427.676210 0.169610 BFGS: 48 12:09:42 -427.682490 0.160426 BFGS: 49 12:09:42 -427.688934 0.181685 BFGS: 50 12:09:43 -427.696629 0.201377 BFGS: 51 12:09:43 -427.705768 0.211284 BFGS: 52 12:09:44 -427.714570 0.199796 BFGS: 53 12:09:44 -427.721816 0.171911 BFGS: 54 12:09:44 -427.727073 0.148510 BFGS: 55 12:09:45 -427.731790 0.160919 BFGS: 56 12:09:45 -427.743271 0.168907 BFGS: 57 12:09:45 -427.755395 0.160481 BFGS: 58 12:09:46 -427.764548 0.148495 BFGS: 59 12:09:46 -427.772941 0.136107 BFGS: 60 12:09:47 -427.780953 0.123967 BFGS: 61 12:09:47 -427.788717 0.112027 BFGS: 62 12:09:47 -427.796294 0.108692 BFGS: 63 12:09:47 -427.803703 0.110500 BFGS: 64 12:09:48 -427.810934 0.111365 BFGS: 65 12:09:48 -427.817997 0.111309 BFGS: 66 12:09:49 -427.824880 0.110425 BFGS: 67 12:09:49 -427.831576 0.108787 BFGS: 68 12:09:50 -427.838072 0.106577 BFGS: 69 12:09:50 -427.844331 0.103789 BFGS: 70 12:09:50 -427.850344 0.100339 BFGS: 71 12:09:51 -427.856082 0.096273 BFGS: 72 12:09:51 -427.861517 0.091593 BFGS: 73 12:09:51 -427.866619 0.086293 BFGS: 74 12:09:52 -427.871359 0.080398 BFGS: 75 12:09:52 -427.875651 0.073809 BFGS: 76 12:09:52 -427.879476 0.065781 BFGS: 77 12:09:52 -427.882762 0.056236 BFGS: 78 12:09:53 -427.885427 0.044842 BFGS: 79 12:09:53 -427.887350 0.030743 BFGS: 80 12:09:54 -427.888278 0.019892 BFGS: 81 12:09:54 -427.888461 0.016280 BFGS: 82 12:09:55 -427.888790 0.002334 BFGS: 83 12:09:55 -427.888806 0.000786 BFGS: 84 12:09:55 -427.888807 0.000393 BFGS: 85 12:09:56 -427.888807 0.000235 BFGS: 86 12:09:56 -427.888807 0.000048 BFGS: 87 12:09:56 -427.888807 0.000025 BFGS: 88 12:09:57 -427.888807 0.000012 BFGS: 89 12:09:57 -427.888807 0.000005 BFGS: 90 12:09:58 -427.888807 0.000002 BFGS: 91 12:09:58 -427.888807 0.000001 BFGS: 92 12:09:58 -427.888807 0.000000 BFGS: 93 12:09:59 -427.888807 0.000000 BFGS: 94 12:09:59 -427.888807 0.000000 BFGS: 95 12:09:59 -427.888807 0.000000 BFGS: 96 12:10:00 -427.888807 0.000000 Minimization converged after 96 steps. Maximum force component: 5.641725976147927e-09 eV/Angstrom Maximum stress component: 1.4196378504719766e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.20883889e-01 4.20883889e-01 6.64185058e-01] [5.79116111e-01 5.79116111e-01 6.64185058e-01] [4.20883889e-01 5.79116111e-01 3.35814942e-01] [5.79116111e-01 4.20883889e-01 3.35814942e-01] [9.20883889e-01 9.20883889e-01 1.64185058e-01] [7.91161105e-02 7.91161105e-02 1.64185058e-01] [9.20883889e-01 7.91161105e-02 8.35814942e-01] [7.91161105e-02 9.20883889e-01 8.35814942e-01] [2.74175955e-01 2.74175955e-01 8.95170682e-01] [7.25824045e-01 7.25824045e-01 8.95170682e-01] [2.74175955e-01 7.25824045e-01 1.04829318e-01] [7.25824045e-01 2.74175955e-01 1.04829318e-01] [7.74175955e-01 7.74175955e-01 3.95170682e-01] [2.25824045e-01 2.25824045e-01 3.95170682e-01] [7.74175955e-01 2.25824045e-01 6.04829318e-01] [2.25824045e-01 7.74175955e-01 6.04829318e-01] [2.21334201e-01 9.22528634e-01 2.04093326e-01] [7.78665799e-01 7.74713660e-02 2.04093326e-01] [9.22528634e-01 7.78665799e-01 7.95906674e-01] [7.74713660e-02 2.21334201e-01 7.95906674e-01] [7.78665799e-01 9.22528634e-01 7.95906674e-01] [2.21334201e-01 7.74713660e-02 7.95906674e-01] [7.74713660e-02 7.78665799e-01 2.04093326e-01] [9.22528634e-01 2.21334201e-01 2.04093326e-01] [7.21334201e-01 4.22528634e-01 7.04093326e-01] [2.78665799e-01 5.77471366e-01 7.04093326e-01] [4.22528634e-01 2.78665799e-01 2.95906674e-01] [5.77471366e-01 7.21334201e-01 2.95906674e-01] [2.78665799e-01 4.22528634e-01 2.95906674e-01] [7.21334201e-01 5.77471366e-01 2.95906674e-01] [5.77471366e-01 2.78665799e-01 7.04093326e-01] [4.22528634e-01 7.21334201e-01 7.04093326e-01] [1.57797897e-01 1.00000000e+00 3.42874070e-34] [8.42202103e-01 1.00000000e+00 1.06311525e-33] [6.82414942e-33 8.42202103e-01 0.00000000e+00] [0.00000000e+00 1.57797897e-01 0.00000000e+00] [6.57797897e-01 5.00000000e-01 5.00000000e-01] [3.42202103e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.42202103e-01 5.00000000e-01] [5.00000000e-01 6.57797897e-01 5.00000000e-01] [3.00751682e-01 3.00751682e-01 2.13315732e-01] [6.99248318e-01 6.99248318e-01 2.13315732e-01] [3.00751682e-01 6.99248318e-01 7.86684268e-01] [6.99248318e-01 3.00751682e-01 7.86684268e-01] [8.00751682e-01 8.00751682e-01 7.13315732e-01] [1.99248318e-01 1.99248318e-01 7.13315732e-01] [8.00751682e-01 1.99248318e-01 2.86684268e-01] [1.99248318e-01 8.00751682e-01 2.86684268e-01]] cellpar = Cell([[12.751916466450758, -1.3271556941832021e-36, 6.961432284128495e-52], [4.427800692749485e-37, 12.751916466450758, -2.02706449306591e-17], [-1.604546995450559e-53, -2.10791914619307e-18, 4.7665373843825405]]) forces = [[ 6.39272628e-10 6.39272628e-10 2.66650652e-10] [-6.39272628e-10 -6.39272628e-10 2.66650652e-10] [ 6.39272628e-10 -6.39272628e-10 -2.66650652e-10] [-6.39272628e-10 6.39272628e-10 -2.66650652e-10] [ 6.39272628e-10 6.39272628e-10 2.66650652e-10] [-6.39272628e-10 -6.39272628e-10 2.66650652e-10] [ 6.39272628e-10 -6.39272628e-10 -2.66650652e-10] [-6.39272628e-10 6.39272628e-10 -2.66650652e-10] [-1.66639376e-11 -1.66639376e-11 -1.46709795e-09] [ 1.66639376e-11 1.66639376e-11 -1.46709795e-09] [-1.66639376e-11 1.66639376e-11 1.46709795e-09] [ 1.66639376e-11 -1.66639376e-11 1.46709795e-09] [-1.66639376e-11 -1.66639376e-11 -1.46709795e-09] [ 1.66639376e-11 1.66639376e-11 -1.46709795e-09] [-1.66639376e-11 1.66639376e-11 1.46709795e-09] [ 1.66639376e-11 -1.66639376e-11 1.46709795e-09] [-2.73588990e-10 -1.88176406e-09 2.15093734e-09] [ 2.73588990e-10 1.88176406e-09 2.15093734e-09] [-1.88176406e-09 2.73588990e-10 -2.15093734e-09] [ 1.88176406e-09 -2.73588990e-10 -2.15093734e-09] [ 2.73588990e-10 -1.88176406e-09 -2.15093734e-09] [-2.73588990e-10 1.88176406e-09 -2.15093734e-09] [ 1.88176406e-09 2.73588990e-10 2.15093734e-09] [-1.88176406e-09 -2.73588990e-10 2.15093734e-09] [-2.73588990e-10 -1.88176406e-09 2.15093734e-09] [ 2.73588990e-10 1.88176406e-09 2.15093734e-09] [-1.88176406e-09 2.73588990e-10 -2.15093734e-09] [ 1.88176406e-09 -2.73588990e-10 -2.15093734e-09] [ 2.73588990e-10 -1.88176406e-09 -2.15093734e-09] [-2.73588990e-10 1.88176406e-09 -2.15093734e-09] [ 1.88176406e-09 2.73588990e-10 2.15093734e-09] [-1.88176406e-09 -2.73588990e-10 2.15093734e-09] [ 5.64172598e-09 -1.57179506e-31 3.52512656e-31] [-5.64172598e-09 5.89423147e-31 4.70016874e-31] [-1.95895560e-46 -5.64172598e-09 8.96794043e-27] [ 1.25743605e-30 5.64172598e-09 -8.96817544e-27] [ 5.64172598e-09 -5.87578339e-46 9.40033749e-31] [-5.64172598e-09 5.86850840e-46 7.05025312e-31] [-1.95895560e-46 -5.64172598e-09 8.96817544e-27] [ 1.25743605e-30 5.64172598e-09 -8.96805794e-27] [ 2.21753220e-10 2.21753220e-10 1.54066514e-11] [-2.21753220e-10 -2.21753220e-10 1.54066514e-11] [ 2.21753220e-10 -2.21753220e-10 -1.54066514e-11] [-2.21753220e-10 2.21753220e-10 -1.54066514e-11] [ 2.21753220e-10 2.21753220e-10 1.54066514e-11] [-2.21753220e-10 -2.21753220e-10 1.54066514e-11] [ 2.21753220e-10 -2.21753220e-10 -1.54066514e-11] [-2.21753220e-10 2.21753220e-10 -1.54066514e-11]] stress = [-1.41963785e-10 -1.41963785e-10 -1.04002875e-10 -6.98067367e-26 -6.48921219e-33 -4.35164206e-48] energy per atom = -8.91435014179631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0