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 19:02:04 -134.739376 1.7745 BFGS: 1 19:02:04 -137.284931 1.4414 BFGS: 2 19:02:05 -139.909650 0.7726 BFGS: 3 19:02:06 -140.348018 0.3568 BFGS: 4 19:02:06 -140.471625 0.3040 BFGS: 5 19:02:06 -140.659728 0.0876 BFGS: 6 19:02:07 -140.665823 0.0679 BFGS: 7 19:02:07 -140.670442 0.0612 BFGS: 8 19:02:08 -140.675170 0.0604 BFGS: 9 19:02:08 -140.678981 0.0614 BFGS: 10 19:02:10 -140.680748 0.0630 BFGS: 11 19:02:10 -140.682075 0.0645 BFGS: 12 19:02:12 -140.683832 0.0662 BFGS: 13 19:02:12 -140.685660 0.0674 BFGS: 14 19:02:13 -140.686808 0.0673 BFGS: 15 19:02:14 -140.687430 0.0667 BFGS: 16 19:02:15 -140.688125 0.0661 BFGS: 17 19:02:17 -140.689513 0.0654 BFGS: 18 19:02:18 -140.692161 0.0648 BFGS: 19 19:02:20 -140.696414 0.0697 BFGS: 20 19:02:22 -140.700821 0.0782 BFGS: 21 19:02:24 -140.705490 0.0768 BFGS: 22 19:02:25 -140.710247 0.0703 BFGS: 23 19:02:26 -140.714960 0.0683 BFGS: 24 19:02:29 -140.719565 0.0677 BFGS: 25 19:02:31 -140.724037 0.0640 BFGS: 26 19:02:32 -140.728362 0.0601 BFGS: 27 19:02:33 -140.732533 0.0612 BFGS: 28 19:02:34 -140.736549 0.0605 BFGS: 29 19:02:35 -140.740412 0.0584 BFGS: 30 19:02:37 -140.744128 0.0551 BFGS: 31 19:02:39 -140.747700 0.0563 BFGS: 32 19:02:41 -140.751133 0.0616 BFGS: 33 19:02:42 -140.754424 0.0652 BFGS: 34 19:02:44 -140.757557 0.0671 BFGS: 35 19:02:46 -140.760567 0.0670 BFGS: 36 19:02:46 -140.763399 0.0646 BFGS: 37 19:02:47 -140.765995 0.0592 BFGS: 38 19:02:48 -140.768275 0.0499 BFGS: 39 19:02:48 -140.770100 0.0336 BFGS: 40 19:02:49 -140.770907 0.0289 BFGS: 41 19:02:49 -140.771478 0.0276 BFGS: 42 19:02:51 -140.771838 0.0258 BFGS: 43 19:02:52 -140.771968 0.0249 BFGS: 44 19:02:53 -140.772095 0.0246 BFGS: 45 19:02:53 -140.772285 0.0248 BFGS: 46 19:02:55 -140.772497 0.0258 BFGS: 47 19:02:56 -140.772642 0.0271 BFGS: 48 19:02:59 -140.772722 0.0278 BFGS: 49 19:02:59 -140.772788 0.0281 BFGS: 50 19:03:01 -140.772867 0.0279 BFGS: 51 19:03:03 -140.772953 0.0274 BFGS: 52 19:03:04 -140.773051 0.0265 BFGS: 53 19:03:05 -140.773204 0.0255 BFGS: 54 19:03:06 -140.773531 0.0237 BFGS: 55 19:03:07 -140.774254 0.0260 BFGS: 56 19:03:08 -140.775154 0.0311 BFGS: 57 19:03:09 -140.776221 0.0343 BFGS: 58 19:03:11 -140.777402 0.0359 BFGS: 59 19:03:11 -140.778645 0.0362 BFGS: 60 19:03:12 -140.779901 0.0354 BFGS: 61 19:03:14 -140.781127 0.0336 BFGS: 62 19:03:15 -140.782281 0.0309 BFGS: 63 19:03:16 -140.783328 0.0276 BFGS: 64 19:03:17 -140.784240 0.0236 BFGS: 65 19:03:19 -140.784991 0.0190 BFGS: 66 19:03:20 -140.785559 0.0139 BFGS: 67 19:03:21 -140.785924 0.0082 BFGS: 68 19:03:22 -140.786062 0.0019 BFGS: 69 19:03:24 -140.786064 0.0013 BFGS: 70 19:03:25 -140.786066 0.0003 BFGS: 71 19:03:28 -140.786066 0.0002 BFGS: 72 19:03:30 -140.786066 0.0001 BFGS: 73 19:03:31 -140.786066 0.0000 BFGS: 74 19:03:32 -140.786066 0.0000 BFGS: 75 19:03:35 -140.786066 0.0000 BFGS: 76 19:03:37 -140.786066 0.0000 BFGS: 77 19:03:38 -140.786066 0.0000 BFGS: 78 19:03:39 -140.786066 0.0000 BFGS: 79 19:03:40 -140.786066 0.0000 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