element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 16:42:48 -73.625376 0.2489 BFGS: 1 16:42:48 -73.635722 0.2264 BFGS: 2 16:42:49 -73.690194 0.1123 BFGS: 3 16:42:49 -73.693898 0.1106 BFGS: 4 16:42:49 -73.708904 0.1070 BFGS: 5 16:42:49 -73.710741 0.1060 BFGS: 6 16:42:49 -73.736584 0.0946 BFGS: 7 16:42:49 -73.749701 0.0933 BFGS: 8 16:42:49 -73.753728 0.0930 BFGS: 9 16:42:49 -73.756204 0.0942 BFGS: 10 16:42:49 -73.761061 0.0863 BFGS: 11 16:42:49 -73.763974 0.0829 BFGS: 12 16:42:49 -73.766338 0.0798 BFGS: 13 16:42:49 -73.768536 0.0772 BFGS: 14 16:42:50 -73.772057 0.0724 BFGS: 15 16:42:50 -73.775867 0.0661 BFGS: 16 16:42:50 -73.778446 0.0616 BFGS: 17 16:42:50 -73.779861 0.0597 BFGS: 18 16:42:51 -73.781010 0.0585 BFGS: 19 16:42:51 -73.782593 0.0567 BFGS: 20 16:42:53 -73.784228 0.0541 BFGS: 21 16:42:55 -73.785286 0.0516 BFGS: 22 16:42:56 -73.785865 0.0495 BFGS: 23 16:42:56 -73.786540 0.0466 BFGS: 24 16:42:56 -73.787765 0.0406 BFGS: 25 16:42:57 -73.789442 0.0312 BFGS: 26 16:42:57 -73.790942 0.0357 BFGS: 27 16:42:57 -73.791840 0.0316 BFGS: 28 16:42:58 -73.792387 0.0259 BFGS: 29 16:42:58 -73.792787 0.0174 BFGS: 30 16:42:59 -73.793032 0.0169 BFGS: 31 16:43:00 -73.793124 0.0164 BFGS: 32 16:43:00 -73.793172 0.0158 BFGS: 33 16:43:00 -73.793259 0.0148 BFGS: 34 16:43:01 -73.793452 0.0145 BFGS: 35 16:43:01 -73.793813 0.0148 BFGS: 36 16:43:01 -73.794278 0.0110 BFGS: 37 16:43:02 -73.794566 0.0047 BFGS: 38 16:43:03 -73.794631 0.0056 BFGS: 39 16:43:03 -73.794637 0.0057 BFGS: 40 16:43:03 -73.794639 0.0056 BFGS: 41 16:43:04 -73.794644 0.0054 BFGS: 42 16:43:05 -73.794656 0.0051 BFGS: 43 16:43:06 -73.794688 0.0057 BFGS: 44 16:43:07 -73.794760 0.0063 BFGS: 45 16:43:08 -73.794905 0.0063 BFGS: 46 16:43:08 -73.795103 0.0050 BFGS: 47 16:43:10 -73.795245 0.0028 BFGS: 48 16:43:11 -73.795282 0.0023 BFGS: 49 16:43:12 -73.795285 0.0024 BFGS: 50 16:43:12 -73.795285 0.0024 BFGS: 51 16:43:12 -73.795286 0.0025 BFGS: 52 16:43:13 -73.795287 0.0025 BFGS: 53 16:43:13 -73.795290 0.0026 BFGS: 54 16:43:14 -73.795298 0.0026 BFGS: 55 16:43:14 -73.795316 0.0025 BFGS: 56 16:43:15 -73.795348 0.0020 BFGS: 57 16:43:16 -73.795384 0.0010 BFGS: 58 16:43:17 -73.795402 0.0005 BFGS: 59 16:43:17 -73.795406 0.0001 BFGS: 60 16:43:18 -73.795406 0.0000 BFGS: 61 16:43:19 -73.795406 0.0000 BFGS: 62 16:43:19 -73.795406 0.0000 BFGS: 63 16:43:19 -73.795406 0.0000 Minimization converged after 63 steps. Maximum force component: 4.836996122159401e-09 eV/Angstrom Maximum stress component: 1.6916852932823376e-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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.01509333e-01 0.00000000e+00 6.19888119e-37] [7.98490667e-01 0.00000000e+00 5.00000000e-01] [7.01509333e-01 5.00000000e-01 6.89408352e-37] [2.98490667e-01 5.00000000e-01 5.00000000e-01] [7.98490667e-01 4.48708234e-37 0.00000000e+00] [2.01509333e-01 0.00000000e+00 5.00000000e-01] [2.98490667e-01 5.00000000e-01 0.00000000e+00] [7.01509333e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.34049387e-01 4.44616509e-01] [1.00000000e+00 1.65950613e-01 9.44616509e-01] [1.00000000e+00 8.34049387e-01 5.53834906e-02] [1.00000000e+00 1.65950613e-01 5.55383491e-01] [5.00000000e-01 3.34049387e-01 4.44616509e-01] [5.00000000e-01 6.65950613e-01 9.44616509e-01] [5.00000000e-01 3.34049387e-01 5.53834906e-02] [5.00000000e-01 6.65950613e-01 5.55383491e-01] [2.00322535e-01 8.72595492e-01 2.50000000e-01] [7.99677465e-01 1.27404508e-01 7.50000000e-01] [7.99677465e-01 8.72595492e-01 2.50000000e-01] [2.00322535e-01 1.27404508e-01 7.50000000e-01] [7.00322535e-01 3.72595492e-01 2.50000000e-01] [2.99677465e-01 6.27404508e-01 7.50000000e-01] [2.99677465e-01 3.72595492e-01 2.50000000e-01] [7.00322535e-01 6.27404508e-01 7.50000000e-01] [8.38303406e-01 1.35322286e-01 5.76874708e-01] [1.61696594e-01 8.64677714e-01 7.68747083e-02] [1.61696594e-01 1.35322286e-01 9.23125292e-01] [8.38303406e-01 8.64677714e-01 4.23125292e-01] [3.38303406e-01 6.35322286e-01 5.76874708e-01] [6.61696594e-01 3.64677714e-01 7.68747083e-02] [6.61696594e-01 6.35322286e-01 9.23125292e-01] [3.38303406e-01 3.64677714e-01 4.23125292e-01] [1.61696594e-01 8.64677714e-01 4.23125292e-01] [8.38303406e-01 1.35322286e-01 9.23125292e-01] [8.38303406e-01 8.64677714e-01 7.68747083e-02] [1.61696594e-01 1.35322286e-01 5.76874708e-01] [6.61696594e-01 3.64677714e-01 4.23125292e-01] [3.38303406e-01 6.35322286e-01 9.23125292e-01] [3.38303406e-01 3.64677714e-01 7.68747083e-02] [6.61696594e-01 6.35322286e-01 5.76874708e-01]] cellpar = Cell([[9.6143558542477, 1.1207755054262014e-37, 0.0], [4.656441667122533e-37, 10.280226211774924, 0.0], [0.0, 0.0, 8.980547837629512]]) forces = [[-2.94149758e-68 -6.49407052e-31 0.00000000e+00] [-2.37012171e-31 1.77399000e-30 1.10693798e-31] [ 1.18506085e-31 1.75617090e-30 -2.42142684e-32] [-4.59160599e-68 -1.01370857e-30 3.32081395e-31] [-2.37012171e-31 2.53427142e-31 0.00000000e+00] [ 2.37012171e-31 -7.60281427e-31 1.38367248e-32] [-8.03531048e-68 -1.77399000e-30 1.10693798e-31] [ 4.01765524e-68 8.86994998e-31 2.21387597e-31] [ 7.35257415e-10 8.57112545e-48 0.00000000e+00] [-7.35257415e-10 -8.57112545e-48 0.00000000e+00] [ 7.35257415e-10 8.57112545e-48 0.00000000e+00] [-7.35257415e-10 -8.57112545e-48 1.10693798e-31] [-7.35257415e-10 -8.57112545e-48 -2.21387597e-31] [ 7.35257415e-10 8.57112545e-48 2.21387597e-31] [-7.35257415e-10 -8.57112545e-48 -2.21387597e-31] [ 7.35257415e-10 8.57112545e-48 1.10693798e-31] [-1.97883507e-46 -4.36875914e-09 2.10805090e-09] [ 1.97883507e-46 4.36875914e-09 2.10805090e-09] [-1.97883507e-46 -4.36875914e-09 -2.10805090e-09] [ 1.97883507e-46 4.36875914e-09 -2.10805090e-09] [-1.97883507e-46 -4.36875914e-09 2.10805090e-09] [ 1.97883507e-46 4.36875914e-09 2.10805090e-09] [-1.97883507e-46 -4.36875914e-09 -2.10805090e-09] [ 1.97883507e-46 4.36875914e-09 -2.10805090e-09] [ 2.81506940e-09 -8.45098504e-10 4.42775194e-31] [-2.81506940e-09 8.45098504e-10 5.53468992e-31] [-2.81506940e-09 -8.45098504e-10 -4.42775194e-31] [ 2.81506940e-09 8.45098504e-10 -6.64162790e-31] [ 2.81506940e-09 -8.45098504e-10 -4.42775194e-31] [-2.81506940e-09 8.45098504e-10 9.96244185e-31] [-2.81506940e-09 -8.45098504e-10 -8.85550387e-31] [ 2.81506940e-09 8.45098504e-10 6.64162790e-31] [ 2.52671578e-09 -4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 -4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 -4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 -4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 4.83699612e-09 2.60619037e-09] [-2.52671578e-09 4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 -4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 -4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 -4.83699612e-09 2.60619037e-09] [ 2.52671578e-09 4.83699612e-09 -2.60619037e-09] [-2.52671578e-09 -4.83699612e-09 -2.60619037e-09]] stress = [-6.94374702e-11 -1.68424077e-10 -1.69168529e-10 0.00000000e+00 0.00000000e+00 -1.24708942e-34] energy per atom = -1.537404294663414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0