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 19:05:19 -423.146795 3.2501 BFGS: 1 19:05:19 -425.549995 1.2554 BFGS: 2 19:05:19 -425.956821 0.3528 BFGS: 3 19:05:19 -425.984022 0.3601 BFGS: 4 19:05:19 -426.081152 0.4310 BFGS: 5 19:05:19 -426.189298 0.6407 BFGS: 6 19:05:19 -426.282101 0.6304 BFGS: 7 19:05:19 -426.358391 0.6561 BFGS: 8 19:05:19 -426.417248 0.7265 BFGS: 9 19:05:19 -426.465211 0.7648 BFGS: 10 19:05:19 -426.510179 0.7787 BFGS: 11 19:05:19 -426.555836 0.7822 BFGS: 12 19:05:19 -426.602790 0.7811 BFGS: 13 19:05:19 -426.650727 0.7763 BFGS: 14 19:05:19 -426.699398 0.7692 BFGS: 15 19:05:19 -426.748243 0.7607 BFGS: 16 19:05:19 -426.796877 0.7507 BFGS: 17 19:05:19 -426.845020 0.7398 BFGS: 18 19:05:19 -426.892413 0.7284 BFGS: 19 19:05:19 -426.938858 0.7164 BFGS: 20 19:05:19 -426.984217 0.7039 BFGS: 21 19:05:19 -427.028391 0.6916 BFGS: 22 19:05:19 -427.071320 0.6803 BFGS: 23 19:05:19 -427.112905 0.6696 BFGS: 24 19:05:19 -427.153151 0.6590 BFGS: 25 19:05:19 -427.192110 0.6478 BFGS: 26 19:05:19 -427.229781 0.6354 BFGS: 27 19:05:19 -427.266256 0.6220 BFGS: 28 19:05:19 -427.301534 0.6076 BFGS: 29 19:05:19 -427.335340 0.5890 BFGS: 30 19:05:20 -427.367903 0.5693 BFGS: 31 19:05:20 -427.398956 0.5491 BFGS: 32 19:05:20 -427.428403 0.5287 BFGS: 33 19:05:20 -427.456222 0.5081 BFGS: 34 19:05:20 -427.482396 0.4873 BFGS: 35 19:05:20 -427.506917 0.4662 BFGS: 36 19:05:20 -427.529766 0.4439 BFGS: 37 19:05:20 -427.550970 0.4198 BFGS: 38 19:05:20 -427.570573 0.3949 BFGS: 39 19:05:20 -427.588456 0.3697 BFGS: 40 19:05:20 -427.604620 0.3432 BFGS: 41 19:05:20 -427.619120 0.3161 BFGS: 42 19:05:20 -427.632036 0.2901 BFGS: 43 19:05:20 -427.643376 0.2647 BFGS: 44 19:05:20 -427.653298 0.2398 BFGS: 45 19:05:20 -427.661965 0.2158 BFGS: 46 19:05:20 -427.669495 0.1926 BFGS: 47 19:05:20 -427.676210 0.1696 BFGS: 48 19:05:20 -427.682490 0.1604 BFGS: 49 19:05:20 -427.688934 0.1817 BFGS: 50 19:05:20 -427.696629 0.2014 BFGS: 51 19:05:20 -427.705768 0.2113 BFGS: 52 19:05:20 -427.714570 0.1998 BFGS: 53 19:05:20 -427.721816 0.1719 BFGS: 54 19:05:20 -427.727073 0.1485 BFGS: 55 19:05:20 -427.731790 0.1609 BFGS: 56 19:05:20 -427.743271 0.1689 BFGS: 57 19:05:20 -427.755395 0.1605 BFGS: 58 19:05:20 -427.764548 0.1485 BFGS: 59 19:05:20 -427.772941 0.1361 BFGS: 60 19:05:20 -427.780953 0.1240 BFGS: 61 19:05:20 -427.788717 0.1120 BFGS: 62 19:05:20 -427.796294 0.1087 BFGS: 63 19:05:20 -427.803703 0.1105 BFGS: 64 19:05:20 -427.810934 0.1114 BFGS: 65 19:05:20 -427.817997 0.1113 BFGS: 66 19:05:20 -427.824880 0.1104 BFGS: 67 19:05:20 -427.831576 0.1088 BFGS: 68 19:05:20 -427.838072 0.1066 BFGS: 69 19:05:20 -427.844331 0.1038 BFGS: 70 19:05:20 -427.850344 0.1003 BFGS: 71 19:05:20 -427.856082 0.0963 BFGS: 72 19:05:20 -427.861517 0.0916 BFGS: 73 19:05:20 -427.866619 0.0863 BFGS: 74 19:05:20 -427.871359 0.0804 BFGS: 75 19:05:20 -427.875651 0.0738 BFGS: 76 19:05:20 -427.879476 0.0658 BFGS: 77 19:05:20 -427.882762 0.0562 BFGS: 78 19:05:20 -427.885427 0.0448 BFGS: 79 19:05:20 -427.887350 0.0307 BFGS: 80 19:05:20 -427.888278 0.0199 BFGS: 81 19:05:20 -427.888461 0.0163 BFGS: 82 19:05:20 -427.888790 0.0023 BFGS: 83 19:05:20 -427.888806 0.0008 BFGS: 84 19:05:20 -427.888807 0.0004 BFGS: 85 19:05:20 -427.888807 0.0002 BFGS: 86 19:05:20 -427.888807 0.0000 BFGS: 87 19:05:20 -427.888807 0.0000 BFGS: 88 19:05:20 -427.888807 0.0000 BFGS: 89 19:05:20 -427.888807 0.0000 BFGS: 90 19:05:20 -427.888807 0.0000 BFGS: 91 19:05:20 -427.888807 0.0000 BFGS: 92 19:05:20 -427.888807 0.0000 BFGS: 93 19:05:20 -427.888807 0.0000 BFGS: 94 19:05:20 -427.888807 0.0000 BFGS: 95 19:05:20 -427.888807 0.0000 BFGS: 96 19:05:20 -427.888807 0.0000 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