element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 18:10:54 -974.015343 1.894778 BFGS: 1 18:10:55 -975.343544 1.085029 BFGS: 2 18:10:57 -975.922687 0.204624 BFGS: 3 18:10:59 -975.934730 0.220186 BFGS: 4 18:11:00 -975.941756 0.232936 BFGS: 5 18:11:01 -975.947465 0.241051 BFGS: 6 18:11:01 -975.957834 0.247809 BFGS: 7 18:11:02 -975.978325 0.249586 BFGS: 8 18:11:04 -975.999919 0.243840 BFGS: 9 18:11:06 -976.023329 0.234010 BFGS: 10 18:11:08 -976.043290 0.231360 BFGS: 11 18:11:11 -976.067321 0.224221 BFGS: 12 18:11:12 -976.090322 0.212430 BFGS: 13 18:11:13 -976.112616 0.197904 BFGS: 14 18:11:16 -976.132790 0.181804 BFGS: 15 18:11:19 -976.151312 0.164795 BFGS: 16 18:11:21 -976.168035 0.147223 BFGS: 17 18:11:23 -976.182236 0.129213 BFGS: 18 18:11:26 -976.190245 0.110757 BFGS: 19 18:11:28 -976.195929 0.091698 BFGS: 20 18:11:30 -976.202198 0.071976 BFGS: 21 18:11:32 -976.207055 0.050954 BFGS: 22 18:11:34 -976.208774 0.033246 BFGS: 23 18:11:36 -976.209285 0.023098 BFGS: 24 18:11:38 -976.209931 0.004860 BFGS: 25 18:11:40 -976.209886 0.001205 BFGS: 26 18:11:42 -976.209839 0.000166 BFGS: 27 18:11:44 -976.209835 0.000064 BFGS: 28 18:11:48 -976.209816 0.000030 BFGS: 29 18:11:51 -976.209827 0.000006 BFGS: 30 18:11:53 -976.209847 0.000000 BFGS: 31 18:11:57 -976.209846 0.000000 BFGS: 32 18:12:00 -976.209847 0.000000 Minimization converged after 32 steps. Maximum force component: 6.705745831869889e-09 eV/Angstrom Maximum stress component: 3.3923410873695365e-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', '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 6.55095281e-01 1.55095281e-01] [7.50000000e-01 3.44904719e-01 1.55095281e-01] [7.50000000e-01 6.55095281e-01 8.44904719e-01] [2.50000000e-01 3.44904719e-01 8.44904719e-01] [1.55095281e-01 2.50000000e-01 6.55095281e-01] [1.55095281e-01 7.50000000e-01 3.44904719e-01] [8.44904719e-01 7.50000000e-01 6.55095281e-01] [8.44904719e-01 2.50000000e-01 3.44904719e-01] [6.55095281e-01 1.55095281e-01 2.50000000e-01] [3.44904719e-01 1.55095281e-01 7.50000000e-01] [6.55095281e-01 8.44904719e-01 7.50000000e-01] [3.44904719e-01 8.44904719e-01 2.50000000e-01] [7.50000000e-01 3.44904719e-01 8.44904719e-01] [2.50000000e-01 6.55095281e-01 8.44904719e-01] [2.50000000e-01 3.44904719e-01 1.55095281e-01] [7.50000000e-01 6.55095281e-01 1.55095281e-01] [8.44904719e-01 7.50000000e-01 3.44904719e-01] [8.44904719e-01 2.50000000e-01 6.55095281e-01] [1.55095281e-01 2.50000000e-01 3.44904719e-01] [1.55095281e-01 7.50000000e-01 6.55095281e-01] [3.44904719e-01 8.44904719e-01 7.50000000e-01] [6.55095281e-01 8.44904719e-01 2.50000000e-01] [3.44904719e-01 1.55095281e-01 2.50000000e-01] [6.55095281e-01 1.55095281e-01 7.50000000e-01] [4.11643471e-17 6.47699834e-01 8.08530708e-01] [4.11643471e-17 3.52300166e-01 8.08530708e-01] [4.11643471e-17 6.47699834e-01 1.91469292e-01] [4.11643471e-17 3.52300166e-01 1.91469292e-01] [8.08530708e-01 0.00000000e+00 6.47699834e-01] [8.08530708e-01 5.29736711e-35 3.52300166e-01] [1.91469292e-01 0.00000000e+00 6.47699834e-01] [1.91469292e-01 5.29736711e-35 3.52300166e-01] [6.47699834e-01 8.08530708e-01 2.05821736e-17] [3.52300166e-01 8.08530708e-01 2.05821736e-17] [6.47699834e-01 1.91469292e-01 2.05821736e-17] [3.52300166e-01 1.91469292e-01 2.05821736e-17] [1.47699834e-01 5.00000000e-01 6.91469292e-01] [8.52300166e-01 5.00000000e-01 6.91469292e-01] [1.47699834e-01 5.00000000e-01 3.08530708e-01] [8.52300166e-01 5.00000000e-01 3.08530708e-01] [5.00000000e-01 3.08530708e-01 8.52300166e-01] [5.00000000e-01 3.08530708e-01 1.47699834e-01] [5.00000000e-01 6.91469292e-01 8.52300166e-01] [5.00000000e-01 6.91469292e-01 1.47699834e-01] [3.08530708e-01 1.47699834e-01 5.00000000e-01] [3.08530708e-01 8.52300166e-01 5.00000000e-01] [6.91469292e-01 1.47699834e-01 5.00000000e-01] [6.91469292e-01 8.52300166e-01 5.00000000e-01] [2.50000000e-01 1.36564832e-01 6.36564832e-01] [7.50000000e-01 8.63435168e-01 6.36564832e-01] [7.50000000e-01 1.36564832e-01 3.63435168e-01] [2.50000000e-01 8.63435168e-01 3.63435168e-01] [6.36564832e-01 2.50000000e-01 1.36564832e-01] [6.36564832e-01 7.50000000e-01 8.63435168e-01] [3.63435168e-01 7.50000000e-01 1.36564832e-01] [3.63435168e-01 2.50000000e-01 8.63435168e-01] [1.36564832e-01 6.36564832e-01 2.50000000e-01] [8.63435168e-01 6.36564832e-01 7.50000000e-01] [1.36564832e-01 3.63435168e-01 7.50000000e-01] [8.63435168e-01 3.63435168e-01 2.50000000e-01] [7.50000000e-01 8.63435168e-01 3.63435168e-01] [2.50000000e-01 1.36564832e-01 3.63435168e-01] [2.50000000e-01 8.63435168e-01 6.36564832e-01] [7.50000000e-01 1.36564832e-01 6.36564832e-01] [3.63435168e-01 7.50000000e-01 8.63435168e-01] [3.63435168e-01 2.50000000e-01 1.36564832e-01] [6.36564832e-01 2.50000000e-01 8.63435168e-01] [6.36564832e-01 7.50000000e-01 1.36564832e-01] [8.63435168e-01 3.63435168e-01 7.50000000e-01] [1.36564832e-01 3.63435168e-01 2.50000000e-01] [8.63435168e-01 6.36564832e-01 2.50000000e-01] [1.36564832e-01 6.36564832e-01 7.50000000e-01]] cellpar = Cell([[10.90690849157563, -7.237841875633799e-32, -4.9207858279870354e-33], [-4.8286359904467084e-32, 10.90690849157563, -1.8323346577085914e-18], [4.944450948707667e-33, -1.832334657708601e-18, 10.90690849157563]]) forces = [[ 1.20293110e-23 4.47065069e-09 4.47065069e-09] [-7.21758660e-23 -4.47065069e-09 4.47065069e-09] [-3.60879330e-23 4.47065069e-09 -4.47065069e-09] [ 1.20293110e-23 -4.47065069e-09 -4.47065069e-09] [ 4.47065069e-09 2.40578709e-23 4.47065069e-09] [ 4.47065069e-09 -1.20285599e-23 -4.47065069e-09] [-4.47065069e-09 -1.20300621e-23 4.47065069e-09] [-4.47065069e-09 -1.20285599e-23 -4.47065069e-09] [ 4.47065069e-09 4.47065069e-09 2.40578709e-23] [-4.47065069e-09 4.47065069e-09 -4.81179950e-23] [ 4.47065069e-09 -4.47065069e-09 -1.20285599e-23] [-4.47065069e-09 -4.47065069e-09 1.20300621e-23] [-1.20293110e-23 -4.47065069e-09 -4.47065069e-09] [ 7.21758660e-23 4.47065069e-09 -4.47065069e-09] [ 3.60879330e-23 -4.47065069e-09 4.47065069e-09] [-1.20293110e-23 4.47065069e-09 4.47065069e-09] [-4.47065069e-09 -2.40578709e-23 -4.47065069e-09] [-4.47065069e-09 1.20285599e-23 4.47065069e-09] [ 4.47065069e-09 1.20300621e-23 -4.47065069e-09] [ 4.47065069e-09 1.20285599e-23 4.47065069e-09] [-4.47065069e-09 -4.47065069e-09 -2.40578709e-23] [ 4.47065069e-09 -4.47065069e-09 4.81179950e-23] [-4.47065069e-09 4.47065069e-09 1.20285599e-23] [ 4.47065069e-09 4.47065069e-09 -1.20300621e-23] [ 7.17002809e-31 -3.51562005e-09 -6.70574583e-09] [-1.79250702e-31 3.51562005e-09 -6.70574583e-09] [ 1.86040551e-41 -3.51562005e-09 6.70574583e-09] [ 1.79250702e-31 3.51562005e-09 6.70574583e-09] [-6.70574583e-09 5.90795049e-28 -3.51562005e-09] [-6.70574583e-09 -5.90257297e-28 3.51562005e-09] [ 6.70574583e-09 5.90436548e-28 -3.51562005e-09] [ 6.70574583e-09 -5.90436548e-28 3.51562005e-09] [-3.51562005e-09 -6.70574583e-09 1.12744559e-27] [ 3.51562005e-09 -6.70574583e-09 1.12690784e-27] [-3.51562005e-09 6.70574583e-09 -1.12645971e-27] [ 3.51562005e-09 6.70574583e-09 -1.12637008e-27] [-3.51562005e-09 -1.12693024e-27 6.70574583e-09] [ 3.51562005e-09 -1.12690784e-27 6.70574583e-09] [-3.51562005e-09 1.12708709e-27 -6.70574583e-09] [ 3.51562005e-09 1.12668377e-27 -6.70574583e-09] [-4.92939431e-31 -6.70574583e-09 3.51562005e-09] [ 5.37752107e-31 -6.70574583e-09 -3.51562005e-09] [-8.96253511e-32 6.70574583e-09 3.51562005e-09] [-4.03314080e-31 6.70574583e-09 -3.51562005e-09] [-6.70574583e-09 -3.51562005e-09 5.90974300e-28] [-6.70574583e-09 3.51562005e-09 -5.90436548e-28] [ 6.70574583e-09 -3.51562005e-09 5.90302110e-28] [ 6.70574583e-09 3.51562005e-09 -5.90951893e-28] [ 2.40586220e-23 -3.30827939e-09 -3.30827939e-09] [-1.61459496e-41 3.30827939e-09 -3.30827939e-09] [-4.81172440e-23 -3.30827939e-09 3.30827939e-09] [ 2.40586220e-23 3.30827939e-09 3.30827939e-09] [-3.30827939e-09 7.21764218e-23 -3.30827939e-09] [-3.30827939e-09 -2.40591778e-23 3.30827939e-09] [ 3.30827939e-09 -7.21753102e-23 -3.30827939e-09] [ 3.30827939e-09 -2.40591778e-23 3.30827939e-09] [-3.30827939e-09 -3.30827939e-09 7.21764218e-23] [ 3.30827939e-09 -3.30827939e-09 -2.40580662e-23] [-3.30827939e-09 3.30827939e-09 -7.21764218e-23] [ 3.30827939e-09 3.30827939e-09 -2.40591778e-23] [-2.40586220e-23 3.30827939e-09 3.30827939e-09] [ 1.61459496e-41 -3.30827939e-09 3.30827939e-09] [ 4.81172440e-23 3.30827939e-09 -3.30827939e-09] [-2.40586220e-23 -3.30827939e-09 -3.30827939e-09] [ 3.30827939e-09 -7.21764218e-23 3.30827939e-09] [ 3.30827939e-09 2.40591778e-23 -3.30827939e-09] [-3.30827939e-09 7.21753102e-23 3.30827939e-09] [-3.30827939e-09 2.40591778e-23 -3.30827939e-09] [ 3.30827939e-09 3.30827939e-09 -7.21764218e-23] [-3.30827939e-09 3.30827939e-09 2.40580662e-23] [ 3.30827939e-09 -3.30827939e-09 7.21764218e-23] [-3.30827939e-09 -3.30827939e-09 2.40591778e-23]] stress = [-3.39234109e-11 -3.39234109e-11 -3.39234109e-11 2.15390314e-30 4.83530531e-34 -8.87278484e-53] energy per atom = -13.55847009324893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0