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 15:10:27 -73.625376 0.248948 BFGS: 1 15:10:27 -73.635722 0.226353 BFGS: 2 15:10:27 -73.690194 0.112341 BFGS: 3 15:10:28 -73.693898 0.110563 BFGS: 4 15:10:28 -73.708904 0.106963 BFGS: 5 15:10:28 -73.710741 0.105965 BFGS: 6 15:10:29 -73.736584 0.094639 BFGS: 7 15:10:29 -73.749701 0.093298 BFGS: 8 15:10:29 -73.753728 0.092967 BFGS: 9 15:10:30 -73.756204 0.094216 BFGS: 10 15:10:30 -73.761061 0.086284 BFGS: 11 15:10:30 -73.763974 0.082932 BFGS: 12 15:10:31 -73.766338 0.079823 BFGS: 13 15:10:31 -73.768536 0.077190 BFGS: 14 15:10:31 -73.772057 0.072443 BFGS: 15 15:10:32 -73.775867 0.066103 BFGS: 16 15:10:32 -73.778446 0.061634 BFGS: 17 15:10:33 -73.779861 0.059694 BFGS: 18 15:10:33 -73.781010 0.058539 BFGS: 19 15:10:34 -73.782593 0.056746 BFGS: 20 15:10:34 -73.784228 0.054128 BFGS: 21 15:10:35 -73.785286 0.051556 BFGS: 22 15:10:35 -73.785865 0.049498 BFGS: 23 15:10:36 -73.786540 0.046601 BFGS: 24 15:10:36 -73.787765 0.040590 BFGS: 25 15:10:36 -73.789442 0.031191 BFGS: 26 15:10:36 -73.790942 0.035688 BFGS: 27 15:10:37 -73.791840 0.031620 BFGS: 28 15:10:37 -73.792387 0.025926 BFGS: 29 15:10:38 -73.792787 0.017355 BFGS: 30 15:10:38 -73.793032 0.016878 BFGS: 31 15:10:38 -73.793124 0.016411 BFGS: 32 15:10:39 -73.793172 0.015834 BFGS: 33 15:10:39 -73.793259 0.014767 BFGS: 34 15:10:40 -73.793452 0.014536 BFGS: 35 15:10:40 -73.793813 0.014800 BFGS: 36 15:10:40 -73.794278 0.011039 BFGS: 37 15:10:41 -73.794566 0.004728 BFGS: 38 15:10:41 -73.794631 0.005617 BFGS: 39 15:10:41 -73.794637 0.005680 BFGS: 40 15:10:41 -73.794639 0.005589 BFGS: 41 15:10:42 -73.794644 0.005366 BFGS: 42 15:10:42 -73.794656 0.005071 BFGS: 43 15:10:42 -73.794688 0.005700 BFGS: 44 15:10:43 -73.794760 0.006300 BFGS: 45 15:10:43 -73.794905 0.006262 BFGS: 46 15:10:43 -73.795103 0.005035 BFGS: 47 15:10:43 -73.795245 0.002787 BFGS: 48 15:10:44 -73.795282 0.002345 BFGS: 49 15:10:44 -73.795285 0.002379 BFGS: 50 15:10:44 -73.795285 0.002428 BFGS: 51 15:10:45 -73.795286 0.002470 BFGS: 52 15:10:45 -73.795287 0.002533 BFGS: 53 15:10:45 -73.795290 0.002603 BFGS: 54 15:10:45 -73.795298 0.002641 BFGS: 55 15:10:46 -73.795316 0.002519 BFGS: 56 15:10:46 -73.795348 0.001997 BFGS: 57 15:10:46 -73.795384 0.001012 BFGS: 58 15:10:46 -73.795402 0.000511 BFGS: 59 15:10:47 -73.795406 0.000131 BFGS: 60 15:10:47 -73.795406 0.000013 BFGS: 61 15:10:47 -73.795406 0.000001 BFGS: 62 15:10:47 -73.795406 0.000000 BFGS: 63 15:10:47 -73.795406 0.000000 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