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 13:58:54 -147.928048 0.323216 BFGS: 1 13:58:54 -147.962454 0.275977 BFGS: 2 13:58:54 -148.040660 0.146864 BFGS: 3 13:58:54 -148.047488 0.146320 BFGS: 4 13:58:55 -148.086503 0.143400 BFGS: 5 13:58:55 -148.090048 0.143095 BFGS: 6 13:58:55 -148.097659 0.140864 BFGS: 7 13:58:55 -148.109329 0.135050 BFGS: 8 13:58:55 -148.130319 0.123407 BFGS: 9 13:58:55 -148.150218 0.126154 BFGS: 10 13:58:55 -148.168422 0.111406 BFGS: 11 13:58:55 -148.183122 0.103443 BFGS: 12 13:58:55 -148.195086 0.099804 BFGS: 13 13:58:55 -148.205637 0.100207 BFGS: 14 13:58:55 -148.219960 0.091635 BFGS: 15 13:58:55 -148.230043 0.088942 BFGS: 16 13:58:56 -148.236454 0.088655 BFGS: 17 13:58:56 -148.241409 0.089664 BFGS: 18 13:58:56 -148.247447 0.091098 BFGS: 19 13:58:56 -148.254230 0.091897 BFGS: 20 13:58:56 -148.259388 0.091035 BFGS: 21 13:58:56 -148.262989 0.089042 BFGS: 22 13:58:56 -148.267263 0.086002 BFGS: 23 13:58:56 -148.274820 0.080710 BFGS: 24 13:58:56 -148.283454 0.075739 BFGS: 25 13:58:56 -148.292809 0.071436 BFGS: 26 13:58:56 -148.302243 0.067779 BFGS: 27 13:58:57 -148.311099 0.066270 BFGS: 28 13:58:57 -148.319100 0.071720 BFGS: 29 13:58:57 -148.326376 0.074840 BFGS: 30 13:58:57 -148.333220 0.078981 BFGS: 31 13:58:57 -148.339883 0.081580 BFGS: 32 13:58:57 -148.346508 0.081763 BFGS: 33 13:58:57 -148.353139 0.079664 BFGS: 34 13:58:57 -148.359756 0.075372 BFGS: 35 13:58:58 -148.366152 0.068839 BFGS: 36 13:58:58 -148.372251 0.059998 BFGS: 37 13:58:58 -148.377919 0.054164 BFGS: 38 13:58:58 -148.382840 0.054721 BFGS: 39 13:58:58 -148.385574 0.055044 BFGS: 40 13:58:58 -148.388638 0.054905 BFGS: 41 13:58:58 -148.391491 0.053680 BFGS: 42 13:58:58 -148.394278 0.050957 BFGS: 43 13:58:59 -148.397783 0.049382 BFGS: 44 13:58:59 -148.401469 0.051097 BFGS: 45 13:58:59 -148.404292 0.045973 BFGS: 46 13:58:59 -148.406822 0.036009 BFGS: 47 13:58:59 -148.409046 0.035748 BFGS: 48 13:58:59 -148.410589 0.036851 BFGS: 49 13:59:00 -148.411281 0.035885 BFGS: 50 13:59:00 -148.412120 0.033305 BFGS: 51 13:59:00 -148.412649 0.031628 BFGS: 52 13:59:00 -148.413655 0.029418 BFGS: 53 13:59:00 -148.415112 0.027673 BFGS: 54 13:59:00 -148.416842 0.027215 BFGS: 55 13:59:00 -148.417819 0.028350 BFGS: 56 13:59:01 -148.418081 0.029423 BFGS: 57 13:59:01 -148.418124 0.029686 BFGS: 58 13:59:01 -148.418166 0.029778 BFGS: 59 13:59:01 -148.418284 0.029821 BFGS: 60 13:59:01 -148.418569 0.029669 BFGS: 61 13:59:01 -148.419305 0.028932 BFGS: 62 13:59:02 -148.420863 0.027007 BFGS: 63 13:59:02 -148.422403 0.025116 BFGS: 64 13:59:02 -148.424016 0.023249 BFGS: 65 13:59:02 -148.425669 0.021720 BFGS: 66 13:59:02 -148.427322 0.021192 BFGS: 67 13:59:02 -148.428933 0.020172 BFGS: 68 13:59:02 -148.430467 0.018844 BFGS: 69 13:59:02 -148.431894 0.017283 BFGS: 70 13:59:02 -148.433192 0.015510 BFGS: 71 13:59:02 -148.434344 0.013583 BFGS: 72 13:59:02 -148.435338 0.011543 BFGS: 73 13:59:03 -148.436165 0.009417 BFGS: 74 13:59:03 -148.436820 0.007225 BFGS: 75 13:59:03 -148.437297 0.004977 BFGS: 76 13:59:03 -148.437593 0.002678 BFGS: 77 13:59:03 -148.437705 0.000318 BFGS: 78 13:59:03 -148.437706 0.000057 BFGS: 79 13:59:03 -148.437706 0.000032 BFGS: 80 13:59:03 -148.437706 0.000005 BFGS: 81 13:59:04 -148.437706 0.000002 BFGS: 82 13:59:04 -148.437706 0.000000 BFGS: 83 13:59:04 -148.437706 0.000000 BFGS: 84 13:59:04 -148.437706 0.000000 BFGS: 85 13:59:05 -148.437706 0.000000 Minimization converged after 85 steps. Maximum force component: 3.241644664300097e-09 eV/Angstrom Maximum stress component: 2.1305007677495982e-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([[13.827829963703813, -9.91692301572571e-37, -4.5851927089540545e-32], [1.1699665656768646e-37, 13.827829963703811, -2.220086451320143e-17], [5.442871295421939e-32, -1.4115258114676845e-17, 9.022234099498995]]) forces = [[ 1.05208356e-09 1.05208356e-09 -1.68992018e-27] [-1.05208356e-09 -1.05208356e-09 1.68830767e-27] [-1.05208356e-09 1.05208356e-09 -1.68992018e-27] [ 1.05208356e-09 -1.05208356e-09 1.68980897e-27] [ 1.05208356e-09 1.05208356e-09 -1.68980897e-27] [-1.05208356e-09 -1.05208356e-09 1.69014260e-27] [-1.05208356e-09 1.05208356e-09 -1.68914173e-27] [ 1.05208356e-09 -1.05208356e-09 1.68958656e-27] [-1.05208356e-09 -1.05208356e-09 1.68936414e-27] [ 1.05208356e-09 1.05208356e-09 -1.68825207e-27] [ 1.05208356e-09 -1.05208356e-09 1.68847448e-27] [-1.05208356e-09 1.05208356e-09 -1.68980897e-27] [-1.05208356e-09 -1.05208356e-09 1.68758482e-27] [ 1.05208356e-09 1.05208356e-09 -1.68800185e-27] [ 1.05208356e-09 -1.05208356e-09 1.68796015e-27] [-1.05208356e-09 1.05208356e-09 -1.69003139e-27] [-2.66199598e-09 -3.40882327e-31 -5.56038106e-31] [ 2.66199598e-09 -8.52205817e-31 4.30929532e-31] [-3.40882327e-31 -2.66199598e-09 4.27344430e-27] [-6.81764654e-31 2.66199598e-09 -4.27383352e-27] [-2.66199598e-09 1.91606652e-46 -4.44830485e-31] [ 2.66199598e-09 -3.40882327e-31 3.33622864e-31] [-8.09595527e-31 -2.66199598e-09 4.27199860e-27] [-3.40882327e-31 2.66199598e-09 -4.27344430e-27] [ 2.66199598e-09 -3.62187472e-31 -3.33622864e-31] [-2.66199598e-09 -3.40882327e-31 -4.44830485e-31] [ 2.25230300e-47 2.66199598e-09 -4.27566845e-27] [-3.40882327e-31 -2.66199598e-09 4.27322188e-27] [ 2.66199598e-09 -3.40882327e-31 -8.82695538e-42] [-2.66199598e-09 -3.40882327e-31 -4.44830485e-31] [-1.70441163e-31 2.66199598e-09 -4.27477879e-27] [-1.70441163e-31 -2.66199598e-09 4.27344430e-27] [ 6.25410400e-10 3.50203293e-10 -5.62258567e-28] [-6.25410400e-10 -3.50203293e-10 5.62258567e-28] [-3.50203293e-10 6.25410400e-10 -1.00410922e-27] [ 3.50203293e-10 -6.25410400e-10 1.00410922e-27] [-6.25410400e-10 3.50203293e-10 -5.62258567e-28] [ 6.25410400e-10 -3.50203293e-10 5.62258567e-28] [ 3.50203293e-10 6.25410400e-10 -1.00410922e-27] [-3.50203293e-10 -6.25410400e-10 1.00410922e-27] [ 6.25410400e-10 3.50203293e-10 -5.62258567e-28] [-6.25410400e-10 -3.50203293e-10 5.62258567e-28] [-3.50203293e-10 6.25410400e-10 -1.00410922e-27] [ 3.50203293e-10 -6.25410400e-10 1.00410922e-27] [-6.25410400e-10 3.50203293e-10 -5.62258567e-28] [ 6.25410400e-10 -3.50203293e-10 5.62258567e-28] [ 3.50203293e-10 6.25410400e-10 -1.00410922e-27] [-3.50203293e-10 -6.25410400e-10 1.00410922e-27] [ 1.68677380e-09 1.68677380e-09 2.52800710e-09] [-1.68677380e-09 -1.68677380e-09 2.52800710e-09] [-1.68677380e-09 1.68677380e-09 2.52800710e-09] [ 1.68677380e-09 -1.68677380e-09 2.52800710e-09] [-1.68677380e-09 1.68677380e-09 -2.52800710e-09] [ 1.68677380e-09 -1.68677380e-09 -2.52800710e-09] [ 1.68677380e-09 1.68677380e-09 -2.52800710e-09] [-1.68677380e-09 -1.68677380e-09 -2.52800710e-09] [ 1.68677380e-09 1.68677380e-09 2.52800710e-09] [-1.68677380e-09 -1.68677380e-09 2.52800710e-09] [-1.68677380e-09 1.68677380e-09 2.52800710e-09] [ 1.68677380e-09 -1.68677380e-09 2.52800710e-09] [-1.68677380e-09 1.68677380e-09 -2.52800710e-09] [ 1.68677380e-09 -1.68677380e-09 -2.52800710e-09] [ 1.68677380e-09 1.68677380e-09 -2.52800710e-09] [-1.68677380e-09 -1.68677380e-09 -2.52800710e-09] [-6.01711041e-10 3.24164466e-09 2.98801459e-09] [ 6.01711041e-10 -3.24164466e-09 2.98801459e-09] [-3.24164466e-09 -6.01711041e-10 2.98801459e-09] [ 3.24164466e-09 6.01711041e-10 2.98801459e-09] [ 6.01711041e-10 3.24164466e-09 -2.98801459e-09] [-6.01711041e-10 -3.24164466e-09 -2.98801459e-09] [ 3.24164466e-09 -6.01711041e-10 -2.98801459e-09] [-3.24164466e-09 6.01711041e-10 -2.98801459e-09] [-6.01711041e-10 3.24164466e-09 2.98801459e-09] [ 6.01711041e-10 -3.24164466e-09 2.98801459e-09] [-3.24164466e-09 -6.01711041e-10 2.98801459e-09] [ 3.24164466e-09 6.01711041e-10 2.98801459e-09] [ 6.01711041e-10 3.24164466e-09 -2.98801459e-09] [-6.01711041e-10 -3.24164466e-09 -2.98801459e-09] [ 3.24164466e-09 -6.01711041e-10 -2.98801459e-09] [-3.24164466e-09 6.01711041e-10 -2.98801459e-09] [ 6.01711041e-10 -3.24164466e-09 -2.98801459e-09] [-6.01711041e-10 3.24164466e-09 -2.98801459e-09] [ 3.24164466e-09 6.01711041e-10 -2.98801459e-09] [-3.24164466e-09 -6.01711041e-10 -2.98801459e-09] [-6.01711041e-10 -3.24164466e-09 2.98801459e-09] [ 6.01711041e-10 3.24164466e-09 2.98801459e-09] [-3.24164466e-09 6.01711041e-10 2.98801459e-09] [ 3.24164466e-09 -6.01711041e-10 2.98801459e-09] [ 6.01711041e-10 -3.24164466e-09 -2.98801459e-09] [-6.01711041e-10 3.24164466e-09 -2.98801459e-09] [ 3.24164466e-09 6.01711041e-10 -2.98801459e-09] [-3.24164466e-09 -6.01711041e-10 -2.98801459e-09] [-6.01711041e-10 -3.24164466e-09 2.98801459e-09] [ 6.01711041e-10 3.24164466e-09 2.98801459e-09] [-3.24164466e-09 6.01711041e-10 2.98801459e-09] [ 3.24164466e-09 -6.01711041e-10 2.98801459e-09]] stress = [-2.13050077e-11 -2.13050077e-11 8.71983507e-12 -5.39236372e-28 -3.95195808e-34 -6.87654837e-50] energy per atom = -1.5462261045258654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0