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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== 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 18:14:56 -569.403975 0.6545 BFGS: 1 18:14:56 -569.771690 0.6639 BFGS: 2 18:14:57 -571.197163 0.6836 BFGS: 3 18:14:58 -572.175065 0.7144 BFGS: 4 18:14:59 -572.943439 0.6846 BFGS: 5 18:15:00 -573.558211 0.5854 BFGS: 6 18:15:01 -574.016338 0.4023 BFGS: 7 18:15:02 -574.313923 0.2973 BFGS: 8 18:15:02 -574.481812 0.1809 BFGS: 9 18:15:03 -574.585627 0.0123 BFGS: 10 18:15:04 -574.585836 0.0116 BFGS: 11 18:15:04 -574.585854 0.0117 BFGS: 12 18:15:06 -574.585936 0.0129 BFGS: 13 18:15:07 -574.585949 0.0129 BFGS: 14 18:15:08 -574.586020 0.0128 BFGS: 15 18:15:09 -574.586130 0.0118 BFGS: 16 18:15:10 -574.586349 0.0084 BFGS: 17 18:15:11 -574.586560 0.0044 BFGS: 18 18:15:12 -574.586661 0.0016 BFGS: 19 18:15:12 -574.586676 0.0002 BFGS: 20 18:15:13 -574.586677 0.0000 BFGS: 21 18:15:14 -574.586677 0.0000 BFGS: 22 18:15:15 -574.586677 0.0000 BFGS: 23 18:15:15 -574.586677 0.0000 Minimization converged after 23 steps. Maximum force component: 5.338754419780353e-10 eV/Angstrom Maximum stress component: 2.2898235677503414e-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 = [[3.33816241e-33 0.00000000e+00 5.04062096e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.14283847e-32] [5.00000000e-01 0.00000000e+00 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] [9.01551693e-01 9.01551693e-01 9.01551693e-01] [9.84483072e-02 5.98448307e-01 4.01551693e-01] [5.98448307e-01 4.01551693e-01 9.84483072e-02] [4.01551693e-01 9.84483072e-02 5.98448307e-01] [6.51551693e-01 1.51551693e-01 8.48448307e-01] [3.48448307e-01 3.48448307e-01 3.48448307e-01] [1.51551693e-01 8.48448307e-01 6.51551693e-01] [8.48448307e-01 6.51551693e-01 1.51551693e-01] [1.51551693e-01 6.51551693e-01 8.48448307e-01] [6.51551693e-01 8.48448307e-01 1.51551693e-01] [8.48448307e-01 1.51551693e-01 6.51551693e-01] [5.98448307e-01 9.84483072e-02 4.01551693e-01] [9.84483072e-02 4.01551693e-01 5.98448307e-01] [4.01551693e-01 5.98448307e-01 9.84483072e-02] [9.01551693e-01 4.01551693e-01 4.01551693e-01] [9.84483072e-02 9.84483072e-02 9.01551693e-01] [5.98448307e-01 9.01551693e-01 5.98448307e-01] [6.51551693e-01 6.51551693e-01 3.48448307e-01] [3.48448307e-01 8.48448307e-01 8.48448307e-01] [1.51551693e-01 3.48448307e-01 1.51551693e-01] [1.51551693e-01 1.51551693e-01 3.48448307e-01] [6.51551693e-01 3.48448307e-01 6.51551693e-01] [5.98448307e-01 5.98448307e-01 9.01551693e-01] [9.84483072e-02 9.01551693e-01 9.84483072e-02] [4.01551693e-01 9.01551693e-01 4.01551693e-01] [9.01551693e-01 9.84483072e-02 9.84483072e-02] [8.48448307e-01 3.48448307e-01 8.48448307e-01] [3.48448307e-01 6.51551693e-01 6.51551693e-01] [3.48448307e-01 1.51551693e-01 1.51551693e-01] [9.01551693e-01 5.98448307e-01 5.98448307e-01] [4.01551693e-01 4.01551693e-01 9.01551693e-01] [8.48448307e-01 8.48448307e-01 3.48448307e-01] [4.38997433e-01 4.38997433e-01 2.56074065e-01] [5.61002567e-01 6.10025672e-02 7.56074065e-01] [6.10025672e-02 9.38997433e-01 7.43925935e-01] [9.38997433e-01 5.61002567e-01 2.43925935e-01] [2.56074065e-01 4.38997433e-01 4.38997433e-01] [7.56074065e-01 5.61002567e-01 6.10025672e-02] [7.43925935e-01 6.10025672e-02 9.38997433e-01] [2.43925935e-01 9.38997433e-01 5.61002567e-01] [4.38997433e-01 2.56074065e-01 4.38997433e-01] [6.10025672e-02 7.56074065e-01 5.61002567e-01] [9.38997433e-01 7.43925935e-01 6.10025672e-02] [5.61002567e-01 2.43925935e-01 9.38997433e-01] [1.88997433e-01 6.88997433e-01 4.93925935e-01] [8.11002567e-01 8.11002567e-01 9.93925935e-01] [6.88997433e-01 3.11002567e-01 6.07406495e-03] [3.11002567e-01 1.88997433e-01 5.06074065e-01] [1.88997433e-01 5.06074065e-01 3.11002567e-01] [3.11002567e-01 6.07406495e-03 6.88997433e-01] [8.11002567e-01 9.93925935e-01 8.11002567e-01] [6.88997433e-01 4.93925935e-01 1.88997433e-01] [6.07406495e-03 6.88997433e-01 3.11002567e-01] [5.06074065e-01 3.11002567e-01 1.88997433e-01] [4.93925935e-01 1.88997433e-01 6.88997433e-01] [9.93925935e-01 8.11002567e-01 8.11002567e-01] [6.88997433e-01 1.88997433e-01 4.93925935e-01] [1.88997433e-01 3.11002567e-01 5.06074065e-01] [3.11002567e-01 6.88997433e-01 6.07406495e-03] [4.93925935e-01 6.88997433e-01 1.88997433e-01] [5.06074065e-01 1.88997433e-01 3.11002567e-01] [6.07406495e-03 3.11002567e-01 6.88997433e-01] [1.88997433e-01 4.93925935e-01 6.88997433e-01] [3.11002567e-01 5.06074065e-01 1.88997433e-01] [6.88997433e-01 6.07406495e-03 3.11002567e-01] [6.10025672e-02 5.61002567e-01 7.56074065e-01] [5.61002567e-01 9.38997433e-01 2.43925935e-01] [9.38997433e-01 6.10025672e-02 7.43925935e-01] [6.10025672e-02 7.43925935e-01 9.38997433e-01] [9.38997433e-01 2.43925935e-01 5.61002567e-01] [5.61002567e-01 7.56074065e-01 6.10025672e-02] [2.43925935e-01 5.61002567e-01 9.38997433e-01] [7.43925935e-01 9.38997433e-01 6.10025672e-02] [7.56074065e-01 6.10025672e-02 5.61002567e-01] [4.38997433e-01 9.38997433e-01 7.56074065e-01] [5.61002567e-01 5.61002567e-01 2.56074065e-01] [6.10025672e-02 4.38997433e-01 2.43925935e-01] [2.56074065e-01 9.38997433e-01 9.38997433e-01] [7.43925935e-01 5.61002567e-01 4.38997433e-01] [2.43925935e-01 4.38997433e-01 6.10025672e-02] [4.38997433e-01 7.56074065e-01 9.38997433e-01] [6.10025672e-02 2.56074065e-01 6.10025672e-02] [5.61002567e-01 7.43925935e-01 4.38997433e-01] [1.88997433e-01 1.88997433e-01 9.93925935e-01] [8.11002567e-01 3.11002567e-01 4.93925935e-01] [6.88997433e-01 8.11002567e-01 5.06074065e-01] [1.88997433e-01 6.07406495e-03 8.11002567e-01] [8.11002567e-01 4.93925935e-01 3.11002567e-01] [6.88997433e-01 9.93925935e-01 6.88997433e-01] [6.07406495e-03 1.88997433e-01 8.11002567e-01] [5.06074065e-01 8.11002567e-01 6.88997433e-01] [9.93925935e-01 3.11002567e-01 3.11002567e-01] [6.88997433e-01 6.88997433e-01 9.93925935e-01] [1.88997433e-01 8.11002567e-01 6.07406495e-03] [5.06074065e-01 6.88997433e-01 8.11002567e-01] [6.07406495e-03 8.11002567e-01 1.88997433e-01] [1.88997433e-01 9.93925935e-01 1.88997433e-01] [6.88997433e-01 5.06074065e-01 8.11002567e-01] [6.10025672e-02 6.10025672e-02 2.56074065e-01] [5.61002567e-01 4.38997433e-01 7.43925935e-01] [6.10025672e-02 2.43925935e-01 4.38997433e-01] [5.61002567e-01 2.56074065e-01 5.61002567e-01] [2.43925935e-01 6.10025672e-02 4.38997433e-01] [7.43925935e-01 4.38997433e-01 5.61002567e-01] [9.38997433e-01 4.38997433e-01 7.56074065e-01] [4.38997433e-01 5.61002567e-01 7.43925935e-01] [7.56074065e-01 4.38997433e-01 9.38997433e-01] [2.56074065e-01 5.61002567e-01 5.61002567e-01] [9.38997433e-01 2.56074065e-01 9.38997433e-01] [4.38997433e-01 7.43925935e-01 5.61002567e-01] [3.11002567e-01 8.11002567e-01 4.93925935e-01] [8.11002567e-01 1.88997433e-01 6.07406495e-03] [8.11002567e-01 6.07406495e-03 1.88997433e-01] [3.11002567e-01 9.93925935e-01 3.11002567e-01] [9.93925935e-01 1.88997433e-01 1.88997433e-01] [4.93925935e-01 8.11002567e-01 3.11002567e-01] [8.11002567e-01 6.88997433e-01 5.06074065e-01] [9.93925935e-01 6.88997433e-01 6.88997433e-01] [8.11002567e-01 5.06074065e-01 6.88997433e-01] [4.38997433e-01 6.10025672e-02 2.43925935e-01] [4.38997433e-01 2.43925935e-01 6.10025672e-02] [2.56074065e-01 6.10025672e-02 6.10025672e-02] [9.38997433e-01 9.38997433e-01 2.56074065e-01] [7.56074065e-01 9.38997433e-01 4.38997433e-01] [9.38997433e-01 7.56074065e-01 4.38997433e-01] [3.11002567e-01 3.11002567e-01 9.93925935e-01] [3.11002567e-01 4.93925935e-01 8.11002567e-01] [4.93925935e-01 3.11002567e-01 8.11002567e-01]] cellpar = Cell([[14.740902431412733, 1.8684048300064585e-32, 5.6586381617655644e-33], [9.205317811520408e-33, 14.740902431412733, -9.13055549385852e-20], [1.1530354080907043e-32, -9.130555493858923e-20, 14.740902431412733]]) forces = [[-8.32771732e-32 -6.81358690e-32 -1.51413042e-31] [-9.08478253e-32 -1.51413042e-32 -4.92092387e-32] [-1.51413042e-32 9.08478253e-32 -6.81358690e-32] [-3.02826084e-32 5.29945647e-32 3.02826084e-32] [ 4.30559723e-64 4.23956518e-31 2.11978259e-31] [ 1.51413042e-32 1.21130434e-31 1.81695651e-31] [-9.08478253e-32 -1.96836955e-31 1.96836955e-31] [-6.05652169e-32 -1.21130434e-31 1.21130434e-31] [-2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 -2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [-2.73684792e-10 2.73684792e-10 2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [-2.73684792e-10 2.73684792e-10 2.73684792e-10] [-2.73684792e-10 -2.73684792e-10 -2.73684792e-10] [ 2.73684792e-10 2.73684792e-10 2.73684792e-10] [-3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 5.33875442e-10] [-5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [-5.33875442e-10 3.10747576e-10 3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 3.10747576e-10] [-3.10747576e-10 5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [-3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 5.33875442e-10 3.10747576e-10] [-3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [ 5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [-5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 -3.10747576e-10] [-3.10747576e-10 5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 5.33875442e-10] [-5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 -5.33875442e-10] [-3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 5.33875442e-10 3.10747576e-10] [-3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 5.33875442e-10] [-3.10747576e-10 3.10747576e-10 -5.33875442e-10] [-5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 -3.10747576e-10] [-3.10747576e-10 5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [-3.10747576e-10 3.10747576e-10 5.33875442e-10] [-5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [-5.33875442e-10 3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 5.33875442e-10 3.10747576e-10] [ 3.10747576e-10 3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [ 3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 5.33875442e-10 3.10747576e-10] [ 5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 3.10747576e-10] [ 3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [ 5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [ 3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [-3.10747576e-10 3.10747576e-10 5.33875442e-10] [-3.10747576e-10 5.33875442e-10 3.10747576e-10] [-5.33875442e-10 3.10747576e-10 3.10747576e-10] [-3.10747576e-10 -3.10747576e-10 -5.33875442e-10] [-5.33875442e-10 -3.10747576e-10 -3.10747576e-10] [-3.10747576e-10 -5.33875442e-10 -3.10747576e-10] [ 3.10747576e-10 3.10747576e-10 5.33875442e-10] [ 3.10747576e-10 5.33875442e-10 3.10747576e-10] [ 5.33875442e-10 3.10747576e-10 3.10747576e-10]] stress = [-2.28982357e-11 -2.28982357e-11 -2.28982357e-11 -7.67923831e-28 -3.57414740e-60 -1.31648940e-60] energy per atom = -4.224902033519658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0