element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:41:01 -553.603211 2.0935 BFGS: 1 16:41:02 -555.577372 1.9998 BFGS: 2 16:41:02 -558.651565 1.8149 BFGS: 3 16:41:03 -561.436674 1.5840 BFGS: 4 16:41:04 -563.879899 1.3036 BFGS: 5 16:41:04 -565.907691 0.9706 BFGS: 6 16:41:05 -567.435019 0.5825 BFGS: 7 16:41:06 -568.372435 0.3709 BFGS: 8 16:41:07 -568.670319 0.2713 BFGS: 9 16:41:07 -568.768065 0.1959 BFGS: 10 16:41:08 -568.892095 0.0880 BFGS: 11 16:41:09 -568.894244 0.0847 BFGS: 12 16:41:10 -568.897648 0.0735 BFGS: 13 16:41:11 -568.897939 0.0724 BFGS: 14 16:41:12 -568.903968 0.0500 BFGS: 15 16:41:12 -568.909811 0.0359 BFGS: 16 16:41:13 -568.915185 0.0305 BFGS: 17 16:41:14 -568.918891 0.0120 BFGS: 18 16:41:15 -568.919284 0.0026 BFGS: 19 16:41:16 -568.919316 0.0005 BFGS: 20 16:41:16 -568.919317 0.0000 BFGS: 21 16:41:17 -568.919317 0.0000 BFGS: 22 16:41:18 -568.919317 0.0000 BFGS: 23 16:41:18 -568.919317 0.0000 Minimization converged after 23 steps. Maximum force component: 7.984364884736998e-11 eV/Angstrom Maximum stress component: 1.5590992073013997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.56000325e-32 6.41948762e-35 0.00000000e+00] [8.98767307e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.47824592e-33] [5.00000000e-01 1.71410320e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03745105e-01 9.03745105e-01 9.03745105e-01] [9.62548951e-02 5.96254895e-01 4.03745105e-01] [5.96254895e-01 4.03745105e-01 9.62548951e-02] [4.03745105e-01 9.62548951e-02 5.96254895e-01] [6.53745105e-01 1.53745105e-01 8.46254895e-01] [3.46254895e-01 3.46254895e-01 3.46254895e-01] [1.53745105e-01 8.46254895e-01 6.53745105e-01] [8.46254895e-01 6.53745105e-01 1.53745105e-01] [1.53745105e-01 6.53745105e-01 8.46254895e-01] [6.53745105e-01 8.46254895e-01 1.53745105e-01] [8.46254895e-01 1.53745105e-01 6.53745105e-01] [5.96254895e-01 9.62548951e-02 4.03745105e-01] [9.62548951e-02 4.03745105e-01 5.96254895e-01] [4.03745105e-01 5.96254895e-01 9.62548951e-02] [9.03745105e-01 4.03745105e-01 4.03745105e-01] [9.62548951e-02 9.62548951e-02 9.03745105e-01] [5.96254895e-01 9.03745105e-01 5.96254895e-01] [6.53745105e-01 6.53745105e-01 3.46254895e-01] [3.46254895e-01 8.46254895e-01 8.46254895e-01] [1.53745105e-01 3.46254895e-01 1.53745105e-01] [1.53745105e-01 1.53745105e-01 3.46254895e-01] [6.53745105e-01 3.46254895e-01 6.53745105e-01] [5.96254895e-01 5.96254895e-01 9.03745105e-01] [9.62548951e-02 9.03745105e-01 9.62548951e-02] [4.03745105e-01 9.03745105e-01 4.03745105e-01] [9.03745105e-01 9.62548951e-02 9.62548951e-02] [8.46254895e-01 3.46254895e-01 8.46254895e-01] [3.46254895e-01 6.53745105e-01 6.53745105e-01] [3.46254895e-01 1.53745105e-01 1.53745105e-01] [9.03745105e-01 5.96254895e-01 5.96254895e-01] [4.03745105e-01 4.03745105e-01 9.03745105e-01] [8.46254895e-01 8.46254895e-01 3.46254895e-01] [4.39916096e-01 4.39916096e-01 2.55806298e-01] [5.60083904e-01 6.00839044e-02 7.55806298e-01] [6.00839044e-02 9.39916096e-01 7.44193702e-01] [9.39916096e-01 5.60083904e-01 2.44193702e-01] [2.55806298e-01 4.39916096e-01 4.39916096e-01] [7.55806298e-01 5.60083904e-01 6.00839044e-02] [7.44193702e-01 6.00839044e-02 9.39916096e-01] [2.44193702e-01 9.39916096e-01 5.60083904e-01] [4.39916096e-01 2.55806298e-01 4.39916096e-01] [6.00839044e-02 7.55806298e-01 5.60083904e-01] [9.39916096e-01 7.44193702e-01 6.00839044e-02] [5.60083904e-01 2.44193702e-01 9.39916096e-01] [1.89916096e-01 6.89916096e-01 4.94193702e-01] [8.10083904e-01 8.10083904e-01 9.94193702e-01] [6.89916096e-01 3.10083904e-01 5.80629754e-03] [3.10083904e-01 1.89916096e-01 5.05806298e-01] [1.89916096e-01 5.05806298e-01 3.10083904e-01] [3.10083904e-01 5.80629754e-03 6.89916096e-01] [8.10083904e-01 9.94193702e-01 8.10083904e-01] [6.89916096e-01 4.94193702e-01 1.89916096e-01] [5.80629754e-03 6.89916096e-01 3.10083904e-01] [5.05806298e-01 3.10083904e-01 1.89916096e-01] [4.94193702e-01 1.89916096e-01 6.89916096e-01] [9.94193702e-01 8.10083904e-01 8.10083904e-01] [6.89916096e-01 1.89916096e-01 4.94193702e-01] [1.89916096e-01 3.10083904e-01 5.05806298e-01] [3.10083904e-01 6.89916096e-01 5.80629754e-03] [4.94193702e-01 6.89916096e-01 1.89916096e-01] [5.05806298e-01 1.89916096e-01 3.10083904e-01] [5.80629754e-03 3.10083904e-01 6.89916096e-01] [1.89916096e-01 4.94193702e-01 6.89916096e-01] [3.10083904e-01 5.05806298e-01 1.89916096e-01] [6.89916096e-01 5.80629754e-03 3.10083904e-01] [6.00839044e-02 5.60083904e-01 7.55806298e-01] [5.60083904e-01 9.39916096e-01 2.44193702e-01] [9.39916096e-01 6.00839044e-02 7.44193702e-01] [6.00839044e-02 7.44193702e-01 9.39916096e-01] [9.39916096e-01 2.44193702e-01 5.60083904e-01] [5.60083904e-01 7.55806298e-01 6.00839044e-02] [2.44193702e-01 5.60083904e-01 9.39916096e-01] [7.44193702e-01 9.39916096e-01 6.00839044e-02] [7.55806298e-01 6.00839044e-02 5.60083904e-01] [4.39916096e-01 9.39916096e-01 7.55806298e-01] [5.60083904e-01 5.60083904e-01 2.55806298e-01] [6.00839044e-02 4.39916096e-01 2.44193702e-01] [2.55806298e-01 9.39916096e-01 9.39916096e-01] [7.44193702e-01 5.60083904e-01 4.39916096e-01] [2.44193702e-01 4.39916096e-01 6.00839044e-02] [4.39916096e-01 7.55806298e-01 9.39916096e-01] [6.00839044e-02 2.55806298e-01 6.00839044e-02] [5.60083904e-01 7.44193702e-01 4.39916096e-01] [1.89916096e-01 1.89916096e-01 9.94193702e-01] [8.10083904e-01 3.10083904e-01 4.94193702e-01] [6.89916096e-01 8.10083904e-01 5.05806298e-01] [1.89916096e-01 5.80629754e-03 8.10083904e-01] [8.10083904e-01 4.94193702e-01 3.10083904e-01] [6.89916096e-01 9.94193702e-01 6.89916096e-01] [5.80629754e-03 1.89916096e-01 8.10083904e-01] [5.05806298e-01 8.10083904e-01 6.89916096e-01] [9.94193702e-01 3.10083904e-01 3.10083904e-01] [6.89916096e-01 6.89916096e-01 9.94193702e-01] [1.89916096e-01 8.10083904e-01 5.80629754e-03] [5.05806298e-01 6.89916096e-01 8.10083904e-01] [5.80629754e-03 8.10083904e-01 1.89916096e-01] [1.89916096e-01 9.94193702e-01 1.89916096e-01] [6.89916096e-01 5.05806298e-01 8.10083904e-01] [6.00839044e-02 6.00839044e-02 2.55806298e-01] [5.60083904e-01 4.39916096e-01 7.44193702e-01] [6.00839044e-02 2.44193702e-01 4.39916096e-01] [5.60083904e-01 2.55806298e-01 5.60083904e-01] [2.44193702e-01 6.00839044e-02 4.39916096e-01] [7.44193702e-01 4.39916096e-01 5.60083904e-01] [9.39916096e-01 4.39916096e-01 7.55806298e-01] [4.39916096e-01 5.60083904e-01 7.44193702e-01] [7.55806298e-01 4.39916096e-01 9.39916096e-01] [2.55806298e-01 5.60083904e-01 5.60083904e-01] [9.39916096e-01 2.55806298e-01 9.39916096e-01] [4.39916096e-01 7.44193702e-01 5.60083904e-01] [3.10083904e-01 8.10083904e-01 4.94193702e-01] [8.10083904e-01 1.89916096e-01 5.80629754e-03] [8.10083904e-01 5.80629754e-03 1.89916096e-01] [3.10083904e-01 9.94193702e-01 3.10083904e-01] [9.94193702e-01 1.89916096e-01 1.89916096e-01] [4.94193702e-01 8.10083904e-01 3.10083904e-01] [8.10083904e-01 6.89916096e-01 5.05806298e-01] [9.94193702e-01 6.89916096e-01 6.89916096e-01] [8.10083904e-01 5.05806298e-01 6.89916096e-01] [4.39916096e-01 6.00839044e-02 2.44193702e-01] [4.39916096e-01 2.44193702e-01 6.00839044e-02] [2.55806298e-01 6.00839044e-02 6.00839044e-02] [9.39916096e-01 9.39916096e-01 2.55806298e-01] [7.55806298e-01 9.39916096e-01 4.39916096e-01] [9.39916096e-01 7.55806298e-01 4.39916096e-01] [3.10083904e-01 3.10083904e-01 9.94193702e-01] [3.10083904e-01 4.94193702e-01 8.10083904e-01] [4.94193702e-01 3.10083904e-01 8.10083904e-01]] cellpar = Cell([[14.762617937794657, 2.6033791323690613e-33, 8.278807528944377e-33], [-1.756064869117295e-33, 14.762617937794657, -8.51238749808942e-22], [9.321007672031423e-34, -8.51238749810369e-22, 14.762617937794657]]) forces = [[-9.09816574e-32 7.58180479e-32 -3.03272191e-32] [ 6.06544383e-32 4.54908287e-32 -2.12290534e-31] [ 3.03272191e-31 5.24616383e-54 -9.09816574e-32] [ 1.81963315e-31 -6.06544383e-32 3.49744256e-54] [-1.51636096e-32 -3.03272191e-32 2.27454144e-32] [ 3.03272191e-32 8.74360639e-55 -1.51636096e-32] [ 7.58180479e-32 -7.58180479e-32 4.54908287e-32] [-1.51636096e-31 -3.03272191e-32 6.06544383e-32] [-7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 -7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [-7.91464533e-12 7.91464533e-12 7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [-7.91464533e-12 7.91464533e-12 7.91464533e-12] [-7.91464533e-12 -7.91464533e-12 -7.91464533e-12] [ 7.91464533e-12 7.91464533e-12 7.91464533e-12] [ 6.01461297e-11 6.01461297e-11 7.98436488e-11] [-6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [ 7.98436488e-11 6.01461297e-11 6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 6.01461297e-11] [-6.01461297e-11 7.98436488e-11 -6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 7.98436488e-11] [ 6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 7.98436488e-11 6.01461297e-11] [-6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 6.01461297e-11 6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 7.98436488e-11] [-7.98436488e-11 6.01461297e-11 6.01461297e-11] [ 7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 6.01461297e-11] [-6.01461297e-11 7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 7.98436488e-11] [-6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 -7.98436488e-11] [ 7.98436488e-11 6.01461297e-11 6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 6.01461297e-11] [-6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 7.98436488e-11] [ 6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 7.98436488e-11] [ 7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -6.01461297e-11 7.98436488e-11] [-6.01461297e-11 6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 -7.98436488e-11 6.01461297e-11] [-6.01461297e-11 7.98436488e-11 -6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 6.01461297e-11] [-7.98436488e-11 6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 7.98436488e-11] [ 6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [ 7.98436488e-11 6.01461297e-11 6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [-6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 6.01461297e-11 7.98436488e-11] [-6.01461297e-11 7.98436488e-11 6.01461297e-11] [-6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [-7.98436488e-11 6.01461297e-11 6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [-6.01461297e-11 6.01461297e-11 7.98436488e-11] [-7.98436488e-11 6.01461297e-11 6.01461297e-11] [-6.01461297e-11 7.98436488e-11 6.01461297e-11] [ 6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [ 6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [ 7.98436488e-11 -6.01461297e-11 -6.01461297e-11] [ 6.01461297e-11 6.01461297e-11 7.98436488e-11] [ 7.98436488e-11 6.01461297e-11 6.01461297e-11] [ 6.01461297e-11 7.98436488e-11 6.01461297e-11] [-6.01461297e-11 -6.01461297e-11 -7.98436488e-11] [-6.01461297e-11 -7.98436488e-11 -6.01461297e-11] [-7.98436488e-11 -6.01461297e-11 -6.01461297e-11]] stress = [-1.55909921e-11 -1.55909921e-11 -1.55909921e-11 -7.56802171e-27 1.80067243e-61 1.30618715e-61] energy per atom = -4.183230271154773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0