element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', '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: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] 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 = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 17:15:41 -147.928048 0.323216 BFGS: 1 17:15:42 -147.962454 0.275977 BFGS: 2 17:15:42 -148.040660 0.146864 BFGS: 3 17:15:43 -148.047488 0.146320 BFGS: 4 17:15:44 -148.086503 0.143400 BFGS: 5 17:15:44 -148.090048 0.143095 BFGS: 6 17:15:45 -148.097659 0.140864 BFGS: 7 17:15:46 -148.109329 0.135050 BFGS: 8 17:15:46 -148.130319 0.123407 BFGS: 9 17:15:47 -148.150218 0.126154 BFGS: 10 17:15:48 -148.168422 0.111406 BFGS: 11 17:15:49 -148.183122 0.103443 BFGS: 12 17:15:50 -148.195086 0.099804 BFGS: 13 17:15:51 -148.205637 0.100207 BFGS: 14 17:15:52 -148.219960 0.091635 BFGS: 15 17:15:53 -148.230043 0.088942 BFGS: 16 17:15:55 -148.236454 0.088655 BFGS: 17 17:15:56 -148.241409 0.089664 BFGS: 18 17:15:56 -148.247447 0.091098 BFGS: 19 17:15:57 -148.254230 0.091897 BFGS: 20 17:15:58 -148.259388 0.091035 BFGS: 21 17:15:59 -148.262989 0.089042 BFGS: 22 17:15:59 -148.267263 0.086002 BFGS: 23 17:16:00 -148.274820 0.080710 BFGS: 24 17:16:00 -148.283454 0.075739 BFGS: 25 17:16:01 -148.292809 0.071436 BFGS: 26 17:16:02 -148.302243 0.067779 BFGS: 27 17:16:03 -148.311099 0.066270 BFGS: 28 17:16:04 -148.319100 0.071720 BFGS: 29 17:16:04 -148.326376 0.074840 BFGS: 30 17:16:05 -148.333220 0.078981 BFGS: 31 17:16:06 -148.339883 0.081580 BFGS: 32 17:16:06 -148.346508 0.081763 BFGS: 33 17:16:07 -148.353139 0.079664 BFGS: 34 17:16:07 -148.359756 0.075372 BFGS: 35 17:16:07 -148.366152 0.068839 BFGS: 36 17:16:08 -148.372251 0.059998 BFGS: 37 17:16:08 -148.377919 0.054164 BFGS: 38 17:16:09 -148.382840 0.054721 BFGS: 39 17:16:09 -148.385574 0.055044 BFGS: 40 17:16:10 -148.388638 0.054905 BFGS: 41 17:16:10 -148.391491 0.053680 BFGS: 42 17:16:11 -148.394278 0.050957 BFGS: 43 17:16:11 -148.397783 0.049382 BFGS: 44 17:16:11 -148.401469 0.051097 BFGS: 45 17:16:11 -148.404292 0.045973 BFGS: 46 17:16:11 -148.406822 0.036009 BFGS: 47 17:16:11 -148.409046 0.035748 BFGS: 48 17:16:12 -148.410589 0.036851 BFGS: 49 17:16:12 -148.411281 0.035885 BFGS: 50 17:16:12 -148.412120 0.033305 BFGS: 51 17:16:13 -148.412649 0.031628 BFGS: 52 17:16:14 -148.413655 0.029418 BFGS: 53 17:16:15 -148.415112 0.027673 BFGS: 54 17:16:15 -148.416842 0.027215 BFGS: 55 17:16:16 -148.417819 0.028350 BFGS: 56 17:16:16 -148.418081 0.029423 BFGS: 57 17:16:16 -148.418124 0.029686 BFGS: 58 17:16:17 -148.418166 0.029778 BFGS: 59 17:16:17 -148.418284 0.029821 BFGS: 60 17:16:17 -148.418569 0.029669 BFGS: 61 17:16:17 -148.419305 0.028932 BFGS: 62 17:16:18 -148.420863 0.027007 BFGS: 63 17:16:18 -148.422403 0.025116 BFGS: 64 17:16:18 -148.424016 0.023249 BFGS: 65 17:16:19 -148.425669 0.021720 BFGS: 66 17:16:20 -148.427322 0.021192 BFGS: 67 17:16:21 -148.428933 0.020172 BFGS: 68 17:16:22 -148.430467 0.018844 BFGS: 69 17:16:23 -148.431894 0.017283 BFGS: 70 17:16:23 -148.433192 0.015510 BFGS: 71 17:16:23 -148.434344 0.013583 BFGS: 72 17:16:24 -148.435338 0.011543 BFGS: 73 17:16:24 -148.436165 0.009417 BFGS: 74 17:16:24 -148.436820 0.007225 BFGS: 75 17:16:25 -148.437297 0.004977 BFGS: 76 17:16:25 -148.437593 0.002678 BFGS: 77 17:16:25 -148.437705 0.000318 BFGS: 78 17:16:25 -148.437706 0.000057 BFGS: 79 17:16:25 -148.437706 0.000032 BFGS: 80 17:16:25 -148.437706 0.000005 BFGS: 81 17:16:25 -148.437706 0.000002 BFGS: 82 17:16:25 -148.437706 0.000000 BFGS: 83 17:16:25 -148.437706 0.000000 BFGS: 84 17:16:26 -148.437706 0.000000 BFGS: 85 17:16:26 -148.437706 0.000000 Minimization converged after 85 steps. Maximum force component: 3.2416467988434527e-09 eV/Angstrom Maximum stress component: 2.130547699053586e-11 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 = [[6.45955262e-01 6.45955262e-01 2.50000000e-01] [3.54044738e-01 3.54044738e-01 2.50000000e-01] [3.54044738e-01 6.45955262e-01 2.50000000e-01] [6.45955262e-01 3.54044738e-01 2.50000000e-01] [1.45955262e-01 1.45955262e-01 7.50000000e-01] [8.54044738e-01 8.54044738e-01 7.50000000e-01] [8.54044738e-01 1.45955262e-01 7.50000000e-01] [1.45955262e-01 8.54044738e-01 7.50000000e-01] [3.54044738e-01 3.54044738e-01 7.50000000e-01] [6.45955262e-01 6.45955262e-01 7.50000000e-01] [6.45955262e-01 3.54044738e-01 7.50000000e-01] [3.54044738e-01 6.45955262e-01 7.50000000e-01] [8.54044738e-01 8.54044738e-01 2.50000000e-01] [1.45955262e-01 1.45955262e-01 2.50000000e-01] [1.45955262e-01 8.54044738e-01 2.50000000e-01] [8.54044738e-01 1.45955262e-01 2.50000000e-01] [7.33213546e-01 1.00000000e+00 2.50000000e-01] [2.66786454e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.33213546e-01 2.50000000e-01] [1.00000000e+00 2.66786454e-01 2.50000000e-01] [2.33213546e-01 5.00000000e-01 7.50000000e-01] [7.66786454e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.33213546e-01 7.50000000e-01] [5.00000000e-01 7.66786454e-01 7.50000000e-01] [2.66786454e-01 1.00000000e+00 7.50000000e-01] [7.33213546e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.66786454e-01 7.50000000e-01] [1.00000000e+00 7.33213546e-01 7.50000000e-01] [7.66786454e-01 5.00000000e-01 2.50000000e-01] [2.33213546e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.66786454e-01 2.50000000e-01] [5.00000000e-01 2.33213546e-01 2.50000000e-01] [9.20013636e-01 2.13707927e-01 9.79453711e-17] [7.99863640e-02 7.86292073e-01 9.79453711e-17] [7.86292073e-01 9.20013636e-01 9.79453711e-17] [2.13707927e-01 7.99863640e-02 9.79453711e-17] [7.99863640e-02 2.13707927e-01 5.00000000e-01] [9.20013636e-01 7.86292073e-01 5.00000000e-01] [2.13707927e-01 9.20013636e-01 5.00000000e-01] [7.86292073e-01 7.99863640e-02 5.00000000e-01] [4.20013636e-01 7.13707927e-01 5.00000000e-01] [5.79986364e-01 2.86292073e-01 5.00000000e-01] [2.86292073e-01 4.20013636e-01 5.00000000e-01] [7.13707927e-01 5.79986364e-01 5.00000000e-01] [5.79986364e-01 7.13707927e-01 9.79453711e-17] [4.20013636e-01 2.86292073e-01 9.79453711e-17] [7.13707927e-01 4.20013636e-01 9.79453711e-17] [2.86292073e-01 5.79986364e-01 9.79453711e-17] [3.29405694e-01 8.29405694e-01 6.85566374e-01] [6.70594306e-01 1.70594306e-01 6.85566374e-01] [1.70594306e-01 3.29405694e-01 6.85566374e-01] [8.29405694e-01 6.70594306e-01 6.85566374e-01] [6.70594306e-01 8.29405694e-01 8.14433626e-01] [3.29405694e-01 1.70594306e-01 8.14433626e-01] [8.29405694e-01 3.29405694e-01 8.14433626e-01] [1.70594306e-01 6.70594306e-01 8.14433626e-01] [8.29405694e-01 3.29405694e-01 1.85566374e-01] [1.70594306e-01 6.70594306e-01 1.85566374e-01] [6.70594306e-01 8.29405694e-01 1.85566374e-01] [3.29405694e-01 1.70594306e-01 1.85566374e-01] [1.70594306e-01 3.29405694e-01 3.14433626e-01] [8.29405694e-01 6.70594306e-01 3.14433626e-01] [3.29405694e-01 8.29405694e-01 3.14433626e-01] [6.70594306e-01 1.70594306e-01 3.14433626e-01] [5.99177046e-01 2.62096663e-01 3.29412655e-01] [4.00822954e-01 7.37903337e-01 3.29412655e-01] [7.37903337e-01 5.99177046e-01 3.29412655e-01] [2.62096663e-01 4.00822954e-01 3.29412655e-01] [4.00822954e-01 2.62096663e-01 1.70587345e-01] [5.99177046e-01 7.37903337e-01 1.70587345e-01] [2.62096663e-01 5.99177046e-01 1.70587345e-01] [7.37903337e-01 4.00822954e-01 1.70587345e-01] [9.91770463e-02 7.62096663e-01 8.29412655e-01] [9.00822954e-01 2.37903337e-01 8.29412655e-01] [2.37903337e-01 9.91770463e-02 8.29412655e-01] [7.62096663e-01 9.00822954e-01 8.29412655e-01] [9.00822954e-01 7.62096663e-01 6.70587345e-01] [9.91770463e-02 2.37903337e-01 6.70587345e-01] [7.62096663e-01 9.91770463e-02 6.70587345e-01] [2.37903337e-01 9.00822954e-01 6.70587345e-01] [4.00822954e-01 7.37903337e-01 6.70587345e-01] [5.99177046e-01 2.62096663e-01 6.70587345e-01] [2.62096663e-01 4.00822954e-01 6.70587345e-01] [7.37903337e-01 5.99177046e-01 6.70587345e-01] [5.99177046e-01 7.37903337e-01 8.29412655e-01] [4.00822954e-01 2.62096663e-01 8.29412655e-01] [7.37903337e-01 4.00822954e-01 8.29412655e-01] [2.62096663e-01 5.99177046e-01 8.29412655e-01] [9.00822954e-01 2.37903337e-01 1.70587345e-01] [9.91770463e-02 7.62096663e-01 1.70587345e-01] [7.62096663e-01 9.00822954e-01 1.70587345e-01] [2.37903337e-01 9.91770463e-02 1.70587345e-01] [9.91770463e-02 2.37903337e-01 3.29412655e-01] [9.00822954e-01 7.62096663e-01 3.29412655e-01] [2.37903337e-01 9.00822954e-01 3.29412655e-01] [7.62096663e-01 9.91770463e-02 3.29412655e-01]] cellpar = Cell([[13.827829963703802, -1.9828679503215054e-36, -2.3945289851929696e-32], [-3.422626280709703e-36, 13.8278299637038, 1.0226560639178792e-17], [-5.940751694401398e-32, 6.4762944333818725e-18, 9.022234099498988]]) forces = [[ 1.05208146e-09 1.05208146e-09 7.78303635e-28] [-1.05208146e-09 -1.05208146e-09 -7.78748465e-28] [-1.05208146e-09 1.05208146e-09 7.78748465e-28] [ 1.05208146e-09 -1.05208146e-09 -7.79415711e-28] [ 1.05208146e-09 1.05208146e-09 7.78081220e-28] [-1.05208146e-09 -1.05208146e-09 -7.77664191e-28] [-1.05208146e-09 1.05208146e-09 7.78970881e-28] [ 1.05208146e-09 -1.05208146e-09 -7.79526919e-28] [-1.05208146e-09 -1.05208146e-09 -7.77413974e-28] [ 1.05208146e-09 1.05208146e-09 7.77858804e-28] [ 1.05208146e-09 -1.05208146e-09 -7.78748465e-28] [-1.05208146e-09 1.05208146e-09 7.79415711e-28] [-1.05208146e-09 -1.05208146e-09 -7.77747597e-28] [ 1.05208146e-09 1.05208146e-09 7.78359239e-28] [ 1.05208146e-09 -1.05208146e-09 -7.79193296e-28] [-1.05208146e-09 1.05208146e-09 7.78970881e-28] [-2.66200990e-09 -1.70441163e-31 3.33622864e-31] [ 2.66200990e-09 -6.81764654e-31 -4.44830485e-31] [-1.70441163e-31 -2.66200990e-09 -1.96964327e-27] [ 8.52205817e-31 2.66200990e-09 1.96830530e-27] [-2.66200990e-09 4.26102909e-31 1.00086859e-30] [ 2.66200990e-09 -5.53933781e-31 3.33622864e-31] [ 2.55661745e-31 -2.66200990e-09 -1.96917064e-27] [ 1.70441163e-31 2.66200990e-09 1.96917064e-27] [ 2.66200990e-09 7.66985236e-31 5.56038106e-31] [-2.66200990e-09 6.81764654e-31 -6.67245727e-31] [-1.02264698e-30 2.66200990e-09 1.96728011e-27] [ 1.70441163e-31 -2.66200990e-09 -1.96872581e-27] [ 2.66200990e-09 1.27830873e-31 1.63336194e-31] [-2.66200990e-09 4.68713200e-31 -1.36229336e-30] [ 2.55661745e-31 2.66200990e-09 1.96839218e-27] [ 6.58893339e-46 -2.66200990e-09 -1.96855899e-27] [ 6.25413524e-10 3.50193423e-10 2.58934728e-28] [-6.25413524e-10 -3.50193423e-10 -2.58879124e-28] [-3.50193423e-10 6.25413524e-10 4.62533119e-28] [ 3.50193423e-10 -6.25413524e-10 -4.62588723e-28] [-6.25413524e-10 3.50193423e-10 2.58767917e-28] [ 6.25413524e-10 -3.50193423e-10 -2.58990332e-28] [ 3.50193423e-10 6.25413524e-10 4.62533119e-28] [-3.50193423e-10 -6.25413524e-10 -4.62533119e-28] [ 6.25413524e-10 3.50193423e-10 2.58990332e-28] [-6.25413524e-10 -3.50193423e-10 -2.58767917e-28] [-3.50193423e-10 6.25413524e-10 4.62533119e-28] [ 3.50193423e-10 -6.25413524e-10 -4.62533119e-28] [-6.25413524e-10 3.50193423e-10 2.58767917e-28] [ 6.25413524e-10 -3.50193423e-10 -2.58990332e-28] [ 3.50193423e-10 6.25413524e-10 4.62533119e-28] [-3.50193423e-10 -6.25413524e-10 -4.62533119e-28] [ 1.68677540e-09 1.68677540e-09 2.52801378e-09] [-1.68677540e-09 -1.68677540e-09 2.52801378e-09] [-1.68677540e-09 1.68677540e-09 2.52801378e-09] [ 1.68677540e-09 -1.68677540e-09 2.52801378e-09] [-1.68677540e-09 1.68677540e-09 -2.52801378e-09] [ 1.68677540e-09 -1.68677540e-09 -2.52801378e-09] [ 1.68677540e-09 1.68677540e-09 -2.52801378e-09] [-1.68677540e-09 -1.68677540e-09 -2.52801378e-09] [ 1.68677540e-09 1.68677540e-09 2.52801378e-09] [-1.68677540e-09 -1.68677540e-09 2.52801378e-09] [-1.68677540e-09 1.68677540e-09 2.52801378e-09] [ 1.68677540e-09 -1.68677540e-09 2.52801378e-09] [-1.68677540e-09 1.68677540e-09 -2.52801378e-09] [ 1.68677540e-09 -1.68677540e-09 -2.52801378e-09] [ 1.68677540e-09 1.68677540e-09 -2.52801378e-09] [-1.68677540e-09 -1.68677540e-09 -2.52801378e-09] [-6.01695582e-10 3.24164680e-09 2.98802282e-09] [ 6.01695582e-10 -3.24164680e-09 2.98802282e-09] [-3.24164680e-09 -6.01695582e-10 2.98802282e-09] [ 3.24164680e-09 6.01695582e-10 2.98802282e-09] [ 6.01695582e-10 3.24164680e-09 -2.98802282e-09] [-6.01695582e-10 -3.24164680e-09 -2.98802282e-09] [ 3.24164680e-09 -6.01695582e-10 -2.98802282e-09] [-3.24164680e-09 6.01695582e-10 -2.98802282e-09] [-6.01695582e-10 3.24164680e-09 2.98802282e-09] [ 6.01695582e-10 -3.24164680e-09 2.98802282e-09] [-3.24164680e-09 -6.01695582e-10 2.98802282e-09] [ 3.24164680e-09 6.01695582e-10 2.98802282e-09] [ 6.01695582e-10 3.24164680e-09 -2.98802282e-09] [-6.01695582e-10 -3.24164680e-09 -2.98802282e-09] [ 3.24164680e-09 -6.01695582e-10 -2.98802282e-09] [-3.24164680e-09 6.01695582e-10 -2.98802282e-09] [ 6.01695582e-10 -3.24164680e-09 -2.98802282e-09] [-6.01695582e-10 3.24164680e-09 -2.98802282e-09] [ 3.24164680e-09 6.01695582e-10 -2.98802282e-09] [-3.24164680e-09 -6.01695582e-10 -2.98802282e-09] [-6.01695582e-10 -3.24164680e-09 2.98802282e-09] [ 6.01695582e-10 3.24164680e-09 2.98802282e-09] [-3.24164680e-09 6.01695582e-10 2.98802282e-09] [ 3.24164680e-09 -6.01695582e-10 2.98802282e-09] [ 6.01695582e-10 -3.24164680e-09 -2.98802282e-09] [-6.01695582e-10 3.24164680e-09 -2.98802282e-09] [ 3.24164680e-09 6.01695582e-10 -2.98802282e-09] [-3.24164680e-09 -6.01695582e-10 -2.98802282e-09] [-6.01695582e-10 -3.24164680e-09 2.98802282e-09] [ 6.01695582e-10 3.24164680e-09 2.98802282e-09] [-3.24164680e-09 6.01695582e-10 2.98802282e-09] [ 3.24164680e-09 -6.01695582e-10 2.98802282e-09]] stress = [-2.13054770e-11 -2.13054770e-11 8.71926005e-12 3.44326587e-27 -1.64728824e-43 6.35875676e-60] energy per atom = -1.546226104525865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0