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 17:12:32 -423.146795 3.250059 BFGS: 1 17:12:32 -425.549995 1.255428 BFGS: 2 17:12:33 -425.956821 0.352803 BFGS: 3 17:12:34 -425.984022 0.360084 BFGS: 4 17:12:34 -426.081152 0.430983 BFGS: 5 17:12:35 -426.189298 0.640684 BFGS: 6 17:12:36 -426.282101 0.630449 BFGS: 7 17:12:36 -426.358391 0.656100 BFGS: 8 17:12:36 -426.417248 0.726499 BFGS: 9 17:12:37 -426.465211 0.764841 BFGS: 10 17:12:37 -426.510179 0.778658 BFGS: 11 17:12:38 -426.555836 0.782184 BFGS: 12 17:12:38 -426.602790 0.781052 BFGS: 13 17:12:38 -426.650727 0.776288 BFGS: 14 17:12:39 -426.699398 0.769249 BFGS: 15 17:12:39 -426.748243 0.760658 BFGS: 16 17:12:39 -426.796877 0.750685 BFGS: 17 17:12:39 -426.845020 0.739844 BFGS: 18 17:12:40 -426.892413 0.728365 BFGS: 19 17:12:40 -426.938858 0.716351 BFGS: 20 17:12:40 -426.984217 0.703893 BFGS: 21 17:12:40 -427.028391 0.691576 BFGS: 22 17:12:41 -427.071320 0.680317 BFGS: 23 17:12:41 -427.112905 0.669645 BFGS: 24 17:12:42 -427.153151 0.658963 BFGS: 25 17:12:42 -427.192110 0.647757 BFGS: 26 17:12:42 -427.229781 0.635428 BFGS: 27 17:12:43 -427.266256 0.621997 BFGS: 28 17:12:43 -427.301534 0.607595 BFGS: 29 17:12:43 -427.335340 0.588969 BFGS: 30 17:12:44 -427.367903 0.569269 BFGS: 31 17:12:44 -427.398956 0.549099 BFGS: 32 17:12:44 -427.428403 0.528734 BFGS: 33 17:12:45 -427.456222 0.508125 BFGS: 34 17:12:45 -427.482396 0.487290 BFGS: 35 17:12:46 -427.506917 0.466246 BFGS: 36 17:12:47 -427.529766 0.443942 BFGS: 37 17:12:48 -427.550970 0.419783 BFGS: 38 17:12:48 -427.570573 0.394873 BFGS: 39 17:12:48 -427.588456 0.369732 BFGS: 40 17:12:49 -427.604620 0.343249 BFGS: 41 17:12:49 -427.619120 0.316143 BFGS: 42 17:12:50 -427.632036 0.290125 BFGS: 43 17:12:50 -427.643376 0.264720 BFGS: 44 17:12:50 -427.653298 0.239752 BFGS: 45 17:12:51 -427.661965 0.215758 BFGS: 46 17:12:51 -427.669495 0.192564 BFGS: 47 17:12:52 -427.676210 0.169610 BFGS: 48 17:12:52 -427.682490 0.160426 BFGS: 49 17:12:52 -427.688934 0.181685 BFGS: 50 17:12:52 -427.696629 0.201377 BFGS: 51 17:12:53 -427.705768 0.211284 BFGS: 52 17:12:53 -427.714570 0.199796 BFGS: 53 17:12:54 -427.721816 0.171911 BFGS: 54 17:12:54 -427.727073 0.148510 BFGS: 55 17:12:55 -427.731790 0.160919 BFGS: 56 17:12:55 -427.743271 0.168907 BFGS: 57 17:12:56 -427.755395 0.160481 BFGS: 58 17:12:56 -427.764548 0.148495 BFGS: 59 17:12:56 -427.772941 0.136107 BFGS: 60 17:12:57 -427.780953 0.123967 BFGS: 61 17:12:57 -427.788717 0.112027 BFGS: 62 17:12:57 -427.796294 0.108692 BFGS: 63 17:12:57 -427.803703 0.110500 BFGS: 64 17:12:57 -427.810934 0.111365 BFGS: 65 17:12:57 -427.817997 0.111309 BFGS: 66 17:12:57 -427.824880 0.110425 BFGS: 67 17:12:58 -427.831576 0.108787 BFGS: 68 17:12:58 -427.838072 0.106577 BFGS: 69 17:12:58 -427.844331 0.103789 BFGS: 70 17:12:59 -427.850344 0.100339 BFGS: 71 17:13:00 -427.856082 0.096273 BFGS: 72 17:13:01 -427.861517 0.091593 BFGS: 73 17:13:01 -427.866619 0.086293 BFGS: 74 17:13:02 -427.871359 0.080398 BFGS: 75 17:13:02 -427.875651 0.073809 BFGS: 76 17:13:02 -427.879476 0.065781 BFGS: 77 17:13:02 -427.882762 0.056236 BFGS: 78 17:13:03 -427.885427 0.044842 BFGS: 79 17:13:03 -427.887350 0.030743 BFGS: 80 17:13:03 -427.888278 0.019892 BFGS: 81 17:13:03 -427.888461 0.016280 BFGS: 82 17:13:04 -427.888790 0.002334 BFGS: 83 17:13:04 -427.888806 0.000786 BFGS: 84 17:13:04 -427.888807 0.000393 BFGS: 85 17:13:04 -427.888807 0.000235 BFGS: 86 17:13:04 -427.888807 0.000048 BFGS: 87 17:13:04 -427.888807 0.000025 BFGS: 88 17:13:05 -427.888807 0.000012 BFGS: 89 17:13:05 -427.888807 0.000005 BFGS: 90 17:13:05 -427.888807 0.000002 BFGS: 91 17:13:06 -427.888807 0.000001 BFGS: 92 17:13:06 -427.888807 0.000000 BFGS: 93 17:13:06 -427.888807 0.000000 BFGS: 94 17:13:06 -427.888807 0.000000 BFGS: 95 17:13:06 -427.888807 0.000000 BFGS: 96 17:13:07 -427.888807 0.000000 Minimization converged after 96 steps. Maximum force component: 5.641629541135173e-09 eV/Angstrom Maximum stress component: 1.4196290800938477e-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 0.00000000e+00 1.00000000e+00] [8.42202103e-01 4.62223481e-33 1.00000000e+00] [6.85555605e-17 8.42202103e-01 1.00000000e+00] [6.85555605e-17 1.57797897e-01 1.00000000e+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([[12.75191646645076, 1.5561596928862182e-36, 2.5608313577909853e-39], [-3.048514430862007e-36, 12.751916466450758, 3.803070723659208e-18], [3.3628305506516208e-37, 1.5360394147915093e-18, 4.766537384382539]]) forces = [[ 6.39235771e-10 6.39235771e-10 2.66650640e-10] [-6.39235771e-10 -6.39235771e-10 2.66650640e-10] [ 6.39235771e-10 -6.39235771e-10 -2.66650640e-10] [-6.39235771e-10 6.39235771e-10 -2.66650640e-10] [ 6.39235771e-10 6.39235771e-10 2.66650640e-10] [-6.39235771e-10 -6.39235771e-10 2.66650640e-10] [ 6.39235771e-10 -6.39235771e-10 -2.66650640e-10] [-6.39235771e-10 6.39235771e-10 -2.66650640e-10] [-1.67223579e-11 -1.67223579e-11 -1.46713104e-09] [ 1.67223579e-11 1.67223579e-11 -1.46713104e-09] [-1.67223579e-11 1.67223579e-11 1.46713104e-09] [ 1.67223579e-11 -1.67223579e-11 1.46713104e-09] [-1.67223579e-11 -1.67223579e-11 -1.46713104e-09] [ 1.67223579e-11 1.67223579e-11 -1.46713104e-09] [-1.67223579e-11 1.67223579e-11 1.46713104e-09] [ 1.67223579e-11 -1.67223579e-11 1.46713104e-09] [-2.73568477e-10 -1.88183054e-09 2.15095157e-09] [ 2.73568477e-10 1.88183054e-09 2.15095157e-09] [-1.88183054e-09 2.73568477e-10 -2.15095157e-09] [ 1.88183054e-09 -2.73568477e-10 -2.15095157e-09] [ 2.73568477e-10 -1.88183054e-09 -2.15095157e-09] [-2.73568477e-10 1.88183054e-09 -2.15095157e-09] [ 1.88183054e-09 2.73568477e-10 2.15095157e-09] [-1.88183054e-09 -2.73568477e-10 2.15095157e-09] [-2.73568477e-10 -1.88183054e-09 2.15095157e-09] [ 2.73568477e-10 1.88183054e-09 2.15095157e-09] [-1.88183054e-09 2.73568477e-10 -2.15095157e-09] [ 1.88183054e-09 -2.73568477e-10 -2.15095157e-09] [ 2.73568477e-10 -1.88183054e-09 -2.15095157e-09] [-2.73568477e-10 1.88183054e-09 -2.15095157e-09] [ 1.88183054e-09 2.73568477e-10 2.15095157e-09] [-1.88183054e-09 -2.73568477e-10 2.15095157e-09] [ 5.64162954e-09 6.88770152e-46 9.40033749e-31] [-5.64162954e-09 -6.88315756e-46 4.70016874e-31] [ 1.34870622e-45 -5.64162954e-09 -1.68300269e-27] [ 2.51487209e-30 5.64162954e-09 1.68253268e-27] [ 5.64162954e-09 6.88618686e-46 4.70016874e-31] [-5.64162954e-09 -6.28718023e-31 1.41005062e-30] [ 1.34870622e-45 -5.64162954e-09 -1.68253268e-27] [ 2.82923110e-30 5.64162954e-09 1.68347271e-27] [ 2.21745537e-10 2.21745537e-10 1.54371919e-11] [-2.21745537e-10 -2.21745537e-10 1.54371919e-11] [ 2.21745537e-10 -2.21745537e-10 -1.54371919e-11] [-2.21745537e-10 2.21745537e-10 -1.54371919e-11] [ 2.21745537e-10 2.21745537e-10 1.54371919e-11] [-2.21745537e-10 -2.21745537e-10 1.54371919e-11] [ 2.21745537e-10 -2.21745537e-10 -1.54371919e-11] [-2.21745537e-10 2.21745537e-10 -1.54371919e-11]] stress = [-1.41962908e-10 -1.41962908e-10 -1.04003035e-10 -3.80892378e-27 8.99041063e-48 -6.91768385e-63] 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