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 19:02:35 -147.928048 0.3232 BFGS: 1 19:02:37 -147.962454 0.2760 BFGS: 2 19:02:37 -148.040660 0.1469 BFGS: 3 19:02:38 -148.047488 0.1463 BFGS: 4 19:02:39 -148.086503 0.1434 BFGS: 5 19:02:41 -148.090048 0.1431 BFGS: 6 19:02:43 -148.097659 0.1409 BFGS: 7 19:02:44 -148.109329 0.1350 BFGS: 8 19:02:49 -148.130319 0.1234 BFGS: 9 19:02:53 -148.150218 0.1262 BFGS: 10 19:02:56 -148.168422 0.1114 BFGS: 11 19:02:59 -148.183122 0.1034 BFGS: 12 19:03:04 -148.195086 0.0998 BFGS: 13 19:03:05 -148.205637 0.1002 BFGS: 14 19:03:07 -148.219960 0.0916 BFGS: 15 19:03:10 -148.230043 0.0889 BFGS: 16 19:03:13 -148.236454 0.0887 BFGS: 17 19:03:15 -148.241409 0.0897 BFGS: 18 19:03:19 -148.247447 0.0911 BFGS: 19 19:03:21 -148.254230 0.0919 BFGS: 20 19:03:27 -148.259388 0.0910 BFGS: 21 19:03:30 -148.262989 0.0890 BFGS: 22 19:03:34 -148.267263 0.0860 BFGS: 23 19:03:36 -148.274820 0.0807 BFGS: 24 19:03:39 -148.283454 0.0757 BFGS: 25 19:03:42 -148.292809 0.0714 BFGS: 26 19:03:44 -148.302243 0.0678 BFGS: 27 19:03:47 -148.311099 0.0663 BFGS: 28 19:03:50 -148.319100 0.0717 BFGS: 29 19:03:51 -148.326376 0.0748 BFGS: 30 19:03:52 -148.333220 0.0790 BFGS: 31 19:03:52 -148.339883 0.0816 BFGS: 32 19:03:55 -148.346508 0.0818 BFGS: 33 19:03:56 -148.353139 0.0797 BFGS: 34 19:03:57 -148.359756 0.0754 BFGS: 35 19:03:59 -148.366152 0.0688 BFGS: 36 19:04:01 -148.372251 0.0600 BFGS: 37 19:04:03 -148.377919 0.0542 BFGS: 38 19:04:04 -148.382840 0.0547 BFGS: 39 19:04:08 -148.385574 0.0550 BFGS: 40 19:04:09 -148.388638 0.0549 BFGS: 41 19:04:11 -148.391491 0.0537 BFGS: 42 19:04:12 -148.394278 0.0510 BFGS: 43 19:04:13 -148.397783 0.0494 BFGS: 44 19:04:13 -148.401469 0.0511 BFGS: 45 19:04:13 -148.404292 0.0460 BFGS: 46 19:04:14 -148.406822 0.0360 BFGS: 47 19:04:15 -148.409046 0.0357 BFGS: 48 19:04:17 -148.410589 0.0369 BFGS: 49 19:04:18 -148.411281 0.0359 BFGS: 50 19:04:19 -148.412120 0.0333 BFGS: 51 19:04:23 -148.412649 0.0316 BFGS: 52 19:04:24 -148.413655 0.0294 BFGS: 53 19:04:25 -148.415112 0.0277 BFGS: 54 19:04:26 -148.416842 0.0272 BFGS: 55 19:04:26 -148.417819 0.0284 BFGS: 56 19:04:27 -148.418081 0.0294 BFGS: 57 19:04:28 -148.418124 0.0297 BFGS: 58 19:04:28 -148.418166 0.0298 BFGS: 59 19:04:29 -148.418284 0.0298 BFGS: 60 19:04:30 -148.418569 0.0297 BFGS: 61 19:04:31 -148.419305 0.0289 BFGS: 62 19:04:33 -148.420863 0.0270 BFGS: 63 19:04:34 -148.422403 0.0251 BFGS: 64 19:04:36 -148.424016 0.0232 BFGS: 65 19:04:37 -148.425669 0.0217 BFGS: 66 19:04:40 -148.427322 0.0212 BFGS: 67 19:04:40 -148.428933 0.0202 BFGS: 68 19:04:41 -148.430467 0.0188 BFGS: 69 19:04:42 -148.431894 0.0173 BFGS: 70 19:04:42 -148.433192 0.0155 BFGS: 71 19:04:43 -148.434344 0.0136 BFGS: 72 19:04:43 -148.435338 0.0115 BFGS: 73 19:04:44 -148.436165 0.0094 BFGS: 74 19:04:45 -148.436820 0.0072 BFGS: 75 19:04:45 -148.437297 0.0050 BFGS: 76 19:04:46 -148.437593 0.0027 BFGS: 77 19:04:47 -148.437705 0.0003 BFGS: 78 19:04:48 -148.437706 0.0001 BFGS: 79 19:04:49 -148.437706 0.0000 BFGS: 80 19:04:49 -148.437706 0.0000 BFGS: 81 19:04:50 -148.437706 0.0000 BFGS: 82 19:04:51 -148.437706 0.0000 BFGS: 83 19:04:51 -148.437706 0.0000 BFGS: 84 19:04:52 -148.437706 0.0000 BFGS: 85 19:04:52 -148.437706 0.0000 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