element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 12:14:16 -134.739376 1.774500 BFGS: 1 12:14:17 -137.284931 1.441354 BFGS: 2 12:14:17 -139.909650 0.772649 BFGS: 3 12:14:18 -140.348018 0.356774 BFGS: 4 12:14:19 -140.471625 0.303992 BFGS: 5 12:14:19 -140.659728 0.087606 BFGS: 6 12:14:20 -140.665823 0.067892 BFGS: 7 12:14:20 -140.670442 0.061154 BFGS: 8 12:14:21 -140.675170 0.060414 BFGS: 9 12:14:21 -140.678981 0.061370 BFGS: 10 12:14:22 -140.680748 0.062961 BFGS: 11 12:14:23 -140.682075 0.064464 BFGS: 12 12:14:23 -140.683832 0.066197 BFGS: 13 12:14:23 -140.685660 0.067382 BFGS: 14 12:14:24 -140.686808 0.067341 BFGS: 15 12:14:25 -140.687430 0.066741 BFGS: 16 12:14:25 -140.688125 0.066113 BFGS: 17 12:14:25 -140.689513 0.065405 BFGS: 18 12:14:26 -140.692161 0.064849 BFGS: 19 12:14:26 -140.696414 0.069703 BFGS: 20 12:14:27 -140.700821 0.078216 BFGS: 21 12:14:27 -140.705490 0.076815 BFGS: 22 12:14:28 -140.710247 0.070263 BFGS: 23 12:14:28 -140.714960 0.068299 BFGS: 24 12:14:29 -140.719565 0.067662 BFGS: 25 12:14:29 -140.724037 0.064003 BFGS: 26 12:14:30 -140.728362 0.060055 BFGS: 27 12:14:30 -140.732533 0.061159 BFGS: 28 12:14:30 -140.736549 0.060526 BFGS: 29 12:14:31 -140.740412 0.058433 BFGS: 30 12:14:31 -140.744128 0.055135 BFGS: 31 12:14:32 -140.747700 0.056325 BFGS: 32 12:14:32 -140.751133 0.061579 BFGS: 33 12:14:33 -140.754424 0.065220 BFGS: 34 12:14:33 -140.757557 0.067099 BFGS: 35 12:14:34 -140.760567 0.067010 BFGS: 36 12:14:34 -140.763399 0.064560 BFGS: 37 12:14:35 -140.765995 0.059194 BFGS: 38 12:14:35 -140.768275 0.049861 BFGS: 39 12:14:36 -140.770100 0.033617 BFGS: 40 12:14:36 -140.770907 0.028878 BFGS: 41 12:14:37 -140.771478 0.027649 BFGS: 42 12:14:37 -140.771838 0.025760 BFGS: 43 12:14:38 -140.771968 0.024914 BFGS: 44 12:14:38 -140.772095 0.024576 BFGS: 45 12:14:39 -140.772285 0.024798 BFGS: 46 12:14:39 -140.772497 0.025821 BFGS: 47 12:14:40 -140.772642 0.027084 BFGS: 48 12:14:40 -140.772722 0.027816 BFGS: 49 12:14:41 -140.772788 0.028077 BFGS: 50 12:14:41 -140.772867 0.027927 BFGS: 51 12:14:41 -140.772953 0.027359 BFGS: 52 12:14:42 -140.773051 0.026542 BFGS: 53 12:14:42 -140.773204 0.025453 BFGS: 54 12:14:43 -140.773531 0.023714 BFGS: 55 12:14:43 -140.774254 0.026039 BFGS: 56 12:14:44 -140.775154 0.031117 BFGS: 57 12:14:44 -140.776221 0.034276 BFGS: 58 12:14:44 -140.777402 0.035884 BFGS: 59 12:14:45 -140.778645 0.036185 BFGS: 60 12:14:45 -140.779901 0.035363 BFGS: 61 12:14:46 -140.781127 0.033570 BFGS: 62 12:14:46 -140.782281 0.030941 BFGS: 63 12:14:47 -140.783328 0.027587 BFGS: 64 12:14:47 -140.784240 0.023598 BFGS: 65 12:14:47 -140.784991 0.019036 BFGS: 66 12:14:48 -140.785559 0.013927 BFGS: 67 12:14:48 -140.785924 0.008244 BFGS: 68 12:14:49 -140.786062 0.001922 BFGS: 69 12:14:49 -140.786064 0.001256 BFGS: 70 12:14:50 -140.786066 0.000321 BFGS: 71 12:14:50 -140.786066 0.000189 BFGS: 72 12:14:51 -140.786066 0.000100 BFGS: 73 12:14:51 -140.786066 0.000032 BFGS: 74 12:14:51 -140.786066 0.000005 BFGS: 75 12:14:52 -140.786066 0.000002 BFGS: 76 12:14:52 -140.786066 0.000001 BFGS: 77 12:14:53 -140.786066 0.000000 BFGS: 78 12:14:53 -140.786066 0.000000 BFGS: 79 12:14:54 -140.786066 0.000000 Minimization converged after 79 steps. Maximum force component: 9.082588808980406e-09 eV/Angstrom Maximum stress component: 1.9948523282987646e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.17966037e-01 7.17966037e-01 0.00000000e+00] [7.82033963e-01 2.82033963e-01 0.00000000e+00] [2.82033963e-01 2.17966037e-01 0.00000000e+00] [7.17966037e-01 7.82033963e-01 0.00000000e+00] [7.82033963e-01 7.17966037e-01 5.00000000e-01] [2.17966037e-01 2.82033963e-01 5.00000000e-01] [7.17966037e-01 2.17966037e-01 5.00000000e-01] [2.82033963e-01 7.82033963e-01 5.00000000e-01] [5.74026094e-01 7.40260939e-02 8.19070407e-01] [4.25973906e-01 9.25973906e-01 8.19070407e-01] [9.25973906e-01 5.74026094e-01 8.19070407e-01] [7.40260939e-02 4.25973906e-01 8.19070407e-01] [4.25973906e-01 7.40260939e-02 6.80929593e-01] [5.74026094e-01 9.25973906e-01 6.80929593e-01] [7.40260939e-02 5.74026094e-01 6.80929593e-01] [9.25973906e-01 4.25973906e-01 6.80929593e-01] [7.40260939e-02 5.74026094e-01 3.19070407e-01] [9.25973906e-01 4.25973906e-01 3.19070407e-01] [4.25973906e-01 7.40260939e-02 3.19070407e-01] [5.74026094e-01 9.25973906e-01 3.19070407e-01] [9.25973906e-01 5.74026094e-01 1.80929593e-01] [7.40260939e-02 4.25973906e-01 1.80929593e-01] [5.74026094e-01 7.40260939e-02 1.80929593e-01] [4.25973906e-01 9.25973906e-01 1.80929593e-01] [7.05983943e-01 9.23727318e-01 1.66114602e-01] [2.94016057e-01 7.62726824e-02 1.66114602e-01] [7.62726824e-02 7.05983943e-01 1.66114602e-01] [9.23727318e-01 2.94016057e-01 1.66114602e-01] [2.94016057e-01 9.23727318e-01 3.33885398e-01] [7.05983943e-01 7.62726824e-02 3.33885398e-01] [9.23727318e-01 7.05983943e-01 3.33885398e-01] [7.62726824e-02 2.94016057e-01 3.33885398e-01] [2.05983943e-01 4.23727318e-01 6.66114602e-01] [7.94016057e-01 5.76272682e-01 6.66114602e-01] [5.76272682e-01 2.05983943e-01 6.66114602e-01] [4.23727318e-01 7.94016057e-01 6.66114602e-01] [7.94016057e-01 4.23727318e-01 8.33885398e-01] [2.05983943e-01 5.76272682e-01 8.33885398e-01] [4.23727318e-01 2.05983943e-01 8.33885398e-01] [5.76272682e-01 7.94016057e-01 8.33885398e-01] [2.94016057e-01 7.62726824e-02 8.33885398e-01] [7.05983943e-01 9.23727318e-01 8.33885398e-01] [9.23727318e-01 2.94016057e-01 8.33885398e-01] [7.62726824e-02 7.05983943e-01 8.33885398e-01] [7.05983943e-01 7.62726824e-02 6.66114602e-01] [2.94016057e-01 9.23727318e-01 6.66114602e-01] [7.62726824e-02 2.94016057e-01 6.66114602e-01] [9.23727318e-01 7.05983943e-01 6.66114602e-01] [7.94016057e-01 5.76272682e-01 3.33885398e-01] [2.05983943e-01 4.23727318e-01 3.33885398e-01] [4.23727318e-01 7.94016057e-01 3.33885398e-01] [5.76272682e-01 2.05983943e-01 3.33885398e-01] [2.05983943e-01 5.76272682e-01 1.66114602e-01] [7.94016057e-01 4.23727318e-01 1.66114602e-01] [5.76272682e-01 7.94016057e-01 1.66114602e-01] [4.23727318e-01 2.05983943e-01 1.66114602e-01] [3.51329313e-01 0.00000000e+00 2.50000000e-01] [6.48670687e-01 1.38545232e-33 2.50000000e-01] [0.00000000e+00 3.51329313e-01 2.50000000e-01] [0.00000000e+00 6.48670687e-01 2.50000000e-01] [8.51329313e-01 5.00000000e-01 7.50000000e-01] [1.48670687e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.51329313e-01 7.50000000e-01] [5.00000000e-01 1.48670687e-01 7.50000000e-01] [6.48670687e-01 1.33003423e-33 7.50000000e-01] [3.51329313e-01 0.00000000e+00 7.50000000e-01] [1.92759769e-34 6.48670687e-01 7.50000000e-01] [1.73531402e-33 3.51329313e-01 7.50000000e-01] [1.48670687e-01 5.00000000e-01 2.50000000e-01] [8.51329313e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.48670687e-01 2.50000000e-01] [5.00000000e-01 8.51329313e-01 2.50000000e-01] [3.08903459e-01 8.08903459e-01 6.41779507e-01] [6.91096541e-01 1.91096541e-01 6.41779507e-01] [1.91096541e-01 3.08903459e-01 6.41779507e-01] [8.08903459e-01 6.91096541e-01 6.41779507e-01] [6.91096541e-01 8.08903459e-01 8.58220493e-01] [3.08903459e-01 1.91096541e-01 8.58220493e-01] [8.08903459e-01 3.08903459e-01 8.58220493e-01] [1.91096541e-01 6.91096541e-01 8.58220493e-01] [8.08903459e-01 3.08903459e-01 1.41779507e-01] [1.91096541e-01 6.91096541e-01 1.41779507e-01] [6.91096541e-01 8.08903459e-01 1.41779507e-01] [3.08903459e-01 1.91096541e-01 1.41779507e-01] [1.91096541e-01 3.08903459e-01 3.58220493e-01] [8.08903459e-01 6.91096541e-01 3.58220493e-01] [3.08903459e-01 8.08903459e-01 3.58220493e-01] [6.91096541e-01 1.91096541e-01 3.58220493e-01]] cellpar = Cell([[13.901091472296267, -2.398224843075936e-36, 1.581427793006083e-31], [-7.685138900751066e-37, 13.901091472296269, -1.4208001949512833e-17], [9.52848695324387e-32, -1.095821352136314e-17, 10.465638465963034]]) forces = [[-1.02767895e-63 2.14180227e-31 -1.12874084e-31] [-2.32920996e-31 -1.71344181e-31 -6.44994768e-32] [ 5.14032544e-31 1.71344181e-31 -1.75127145e-49] [ 1.71344181e-31 1.71344181e-31 -1.28998954e-31] [ 2.14180227e-32 -1.35070410e-49 1.28998954e-31] [-1.07090113e-31 2.99852317e-31 -6.44994768e-32] [ 9.47266505e-69 -1.71344181e-31 1.75127145e-49] [ 8.56720906e-32 -3.42688363e-31 1.28998954e-31] [ 1.76045191e-09 1.76045191e-09 -1.79931944e-27] [-1.76045191e-09 -1.76045191e-09 1.79931944e-27] [-1.76045191e-09 1.76045191e-09 -1.79931944e-27] [ 1.76045191e-09 -1.76045191e-09 1.79931944e-27] [-1.76045191e-09 1.76045191e-09 -1.79931944e-27] [ 1.76045191e-09 -1.76045191e-09 1.79931944e-27] [ 1.76045191e-09 1.76045191e-09 -1.79931944e-27] [-1.76045191e-09 -1.76045191e-09 1.79931944e-27] [-4.25376339e-09 -4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 -4.25376339e-09 -6.93099320e-09] [-4.25376339e-09 4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 -4.25376339e-09 6.93099320e-09] [-4.25376339e-09 4.25376339e-09 6.93099320e-09] [-4.25376339e-09 -4.25376339e-09 6.93099320e-09] [ 4.25376339e-09 4.25376339e-09 6.93099320e-09] [-4.25376339e-09 -4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 -4.25376339e-09 -6.93099320e-09] [-4.25376339e-09 4.25376339e-09 -6.93099320e-09] [ 4.25376339e-09 -4.25376339e-09 6.93099320e-09] [-4.25376339e-09 4.25376339e-09 6.93099320e-09] [-4.25376339e-09 -4.25376339e-09 6.93099320e-09] [ 4.25376339e-09 4.25376339e-09 6.93099320e-09] [-1.66865348e-09 -8.22642674e-10 3.68465509e-09] [ 1.66865348e-09 8.22642674e-10 3.68465509e-09] [ 8.22642674e-10 -1.66865348e-09 3.68465509e-09] [-8.22642674e-10 1.66865348e-09 3.68465509e-09] [ 1.66865348e-09 -8.22642674e-10 -3.68465509e-09] [-1.66865348e-09 8.22642674e-10 -3.68465509e-09] [-8.22642674e-10 -1.66865348e-09 -3.68465509e-09] [ 8.22642674e-10 1.66865348e-09 -3.68465509e-09] [-1.66865348e-09 -8.22642674e-10 3.68465509e-09] [ 1.66865348e-09 8.22642674e-10 3.68465509e-09] [ 8.22642674e-10 -1.66865348e-09 3.68465509e-09] [-8.22642674e-10 1.66865348e-09 3.68465509e-09] [ 1.66865348e-09 -8.22642674e-10 -3.68465509e-09] [-1.66865348e-09 8.22642674e-10 -3.68465509e-09] [-8.22642674e-10 -1.66865348e-09 -3.68465509e-09] [ 8.22642674e-10 1.66865348e-09 -3.68465509e-09] [ 1.66865348e-09 8.22642674e-10 -3.68465509e-09] [-1.66865348e-09 -8.22642674e-10 -3.68465509e-09] [-8.22642674e-10 1.66865348e-09 -3.68465509e-09] [ 8.22642674e-10 -1.66865348e-09 -3.68465509e-09] [-1.66865348e-09 8.22642674e-10 3.68465509e-09] [ 1.66865348e-09 -8.22642674e-10 3.68465509e-09] [ 8.22642674e-10 1.66865348e-09 3.68465509e-09] [-8.22642674e-10 -1.66865348e-09 3.68465509e-09] [ 1.66865348e-09 8.22642674e-10 -3.68465509e-09] [-1.66865348e-09 -8.22642674e-10 -3.68465509e-09] [-8.22642674e-10 1.66865348e-09 -3.68465509e-09] [ 8.22642674e-10 -1.66865348e-09 -3.68465509e-09] [-1.66865348e-09 8.22642674e-10 3.68465509e-09] [ 1.66865348e-09 -8.22642674e-10 3.68465509e-09] [ 8.22642674e-10 1.66865348e-09 3.68465509e-09] [-8.22642674e-10 -1.66865348e-09 3.68465509e-09] [-9.05556314e-09 1.56166350e-45 5.80495291e-31] [ 9.05556314e-09 -1.56200118e-45 -2.57997907e-31] [ 5.00631628e-46 -9.05556314e-09 9.25523529e-27] [-5.00631628e-46 9.05556314e-09 -9.25536428e-27] [-9.05556314e-09 1.56200118e-45 2.57997907e-31] [ 9.05556314e-09 -1.56166350e-45 -5.80495291e-31] [ 5.00631628e-46 -9.05556314e-09 9.25531591e-27] [-4.28360453e-32 9.05556314e-09 -9.25549328e-27] [ 9.05556314e-09 -1.56213625e-45 -1.28998954e-31] [-9.05556314e-09 1.56200118e-45 2.57997907e-31] [-5.00631628e-46 9.05556314e-09 -9.25549328e-27] [ 5.00631628e-46 -9.05556314e-09 9.25575128e-27] [ 9.05556314e-09 -1.56200118e-45 -2.57997907e-31] [-9.05556314e-09 1.56200118e-45 2.57997907e-31] [-5.00631628e-46 9.05556314e-09 -9.25581578e-27] [ 4.28360453e-32 -9.05556314e-09 9.25565453e-27] [ 8.59620065e-10 8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 -8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 8.59620065e-10 -9.08258881e-09] [ 8.59620065e-10 -8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 8.59620065e-10 9.08258881e-09] [ 8.59620065e-10 -8.59620065e-10 9.08258881e-09] [ 8.59620065e-10 8.59620065e-10 9.08258881e-09] [-8.59620065e-10 -8.59620065e-10 9.08258881e-09] [ 8.59620065e-10 8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 -8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 8.59620065e-10 -9.08258881e-09] [ 8.59620065e-10 -8.59620065e-10 -9.08258881e-09] [-8.59620065e-10 8.59620065e-10 9.08258881e-09] [ 8.59620065e-10 -8.59620065e-10 9.08258881e-09] [ 8.59620065e-10 8.59620065e-10 9.08258881e-09] [-8.59620065e-10 -8.59620065e-10 9.08258881e-09]] stress = [ 1.26005705e-10 1.26005705e-10 1.99485233e-10 -3.21043909e-26 -1.17780781e-43 -1.49845841e-61] energy per atom = -1.4665215192035983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0