element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:21:00 -365.076109 0.809492 BFGS: 1 16:21:00 -365.371414 0.244792 BFGS: 2 16:21:00 -365.421206 0.163116 BFGS: 3 16:21:00 -365.438928 0.131055 BFGS: 4 16:21:00 -365.458845 0.086656 BFGS: 5 16:21:00 -365.464845 0.069026 BFGS: 6 16:21:00 -365.467192 0.039306 BFGS: 7 16:21:01 -365.468288 0.026835 BFGS: 8 16:21:01 -365.469287 0.024464 BFGS: 9 16:21:01 -365.470152 0.042439 BFGS: 10 16:21:01 -365.471204 0.055659 BFGS: 11 16:21:01 -365.472430 0.052522 BFGS: 12 16:21:01 -365.473442 0.030557 BFGS: 13 16:21:01 -365.473860 0.014705 BFGS: 14 16:21:01 -365.473942 0.014077 BFGS: 15 16:21:01 -365.473960 0.013786 BFGS: 16 16:21:01 -365.473981 0.013403 BFGS: 17 16:21:01 -365.474024 0.012531 BFGS: 18 16:21:01 -365.474112 0.012223 BFGS: 19 16:21:01 -365.474260 0.015511 BFGS: 20 16:21:01 -365.474415 0.012830 BFGS: 21 16:21:01 -365.474491 0.005582 BFGS: 22 16:21:02 -365.474505 0.001282 BFGS: 23 16:21:02 -365.474506 0.000511 BFGS: 24 16:21:02 -365.474507 0.000235 BFGS: 25 16:21:02 -365.474507 0.000064 BFGS: 26 16:21:02 -365.474507 0.000013 BFGS: 27 16:21:02 -365.474507 0.000002 BFGS: 28 16:21:02 -365.474507 0.000000 BFGS: 29 16:21:02 -365.474507 0.000000 BFGS: 30 16:21:03 -365.474507 0.000000 Minimization converged after 30 steps. Maximum force component: 5.322223994689867e-09 eV/Angstrom Maximum stress component: 1.0779932257951218e-10 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'] basis = [[3.05098161e-38 5.48319813e-50 5.48319813e-50] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08134266e-01 1.08134266e-01 1.08134266e-01] [8.91865734e-01 8.91865734e-01 1.08134266e-01] [8.91865734e-01 1.08134266e-01 8.91865734e-01] [1.08134266e-01 8.91865734e-01 8.91865734e-01] [6.08134266e-01 6.08134266e-01 6.08134266e-01] [3.91865734e-01 3.91865734e-01 6.08134266e-01] [3.91865734e-01 6.08134266e-01 3.91865734e-01] [6.08134266e-01 3.91865734e-01 3.91865734e-01] [6.77768145e-02 6.77768145e-02 2.89507559e-01] [9.32223186e-01 9.32223186e-01 2.89507559e-01] [9.32223186e-01 6.77768145e-02 7.10492441e-01] [6.77768145e-02 9.32223186e-01 7.10492441e-01] [2.89507559e-01 6.77768145e-02 6.77768145e-02] [2.89507559e-01 9.32223186e-01 9.32223186e-01] [7.10492441e-01 9.32223186e-01 6.77768145e-02] [7.10492441e-01 6.77768145e-02 9.32223186e-01] [6.77768145e-02 2.89507559e-01 6.77768145e-02] [9.32223186e-01 2.89507559e-01 9.32223186e-01] [6.77768145e-02 7.10492441e-01 9.32223186e-01] [9.32223186e-01 7.10492441e-01 6.77768145e-02] [5.67776814e-01 5.67776814e-01 7.89507559e-01] [4.32223186e-01 4.32223186e-01 7.89507559e-01] [4.32223186e-01 5.67776814e-01 2.10492441e-01] [5.67776814e-01 4.32223186e-01 2.10492441e-01] [7.89507559e-01 5.67776814e-01 5.67776814e-01] [7.89507559e-01 4.32223186e-01 4.32223186e-01] [2.10492441e-01 4.32223186e-01 5.67776814e-01] [2.10492441e-01 5.67776814e-01 4.32223186e-01] [5.67776814e-01 7.89507559e-01 5.67776814e-01] [4.32223186e-01 7.89507559e-01 4.32223186e-01] [5.67776814e-01 2.10492441e-01 4.32223186e-01] [4.32223186e-01 2.10492441e-01 5.67776814e-01] [5.22131086e-01 8.67239223e-01 7.35542994e-01] [4.77868914e-01 1.32760777e-01 7.35542994e-01] [4.77868914e-01 8.67239223e-01 2.64457006e-01] [5.22131086e-01 1.32760777e-01 2.64457006e-01] [7.35542994e-01 5.22131086e-01 8.67239223e-01] [7.35542994e-01 4.77868914e-01 1.32760777e-01] [2.64457006e-01 4.77868914e-01 8.67239223e-01] [2.64457006e-01 5.22131086e-01 1.32760777e-01] [8.67239223e-01 7.35542994e-01 5.22131086e-01] [1.32760777e-01 7.35542994e-01 4.77868914e-01] [8.67239223e-01 2.64457006e-01 4.77868914e-01] [1.32760777e-01 2.64457006e-01 5.22131086e-01] [8.67239223e-01 5.22131086e-01 7.35542994e-01] [1.32760777e-01 4.77868914e-01 7.35542994e-01] [8.67239223e-01 4.77868914e-01 2.64457006e-01] [1.32760777e-01 5.22131086e-01 2.64457006e-01] [5.22131086e-01 7.35542994e-01 8.67239223e-01] [4.77868914e-01 7.35542994e-01 1.32760777e-01] [4.77868914e-01 2.64457006e-01 8.67239223e-01] [5.22131086e-01 2.64457006e-01 1.32760777e-01] [7.35542994e-01 8.67239223e-01 5.22131086e-01] [7.35542994e-01 1.32760777e-01 4.77868914e-01] [2.64457006e-01 8.67239223e-01 4.77868914e-01] [2.64457006e-01 1.32760777e-01 5.22131086e-01] [2.21310857e-02 3.67239223e-01 2.35542994e-01] [9.77868914e-01 6.32760777e-01 2.35542994e-01] [9.77868914e-01 3.67239223e-01 7.64457006e-01] [2.21310857e-02 6.32760777e-01 7.64457006e-01] [2.35542994e-01 2.21310857e-02 3.67239223e-01] [2.35542994e-01 9.77868914e-01 6.32760777e-01] [7.64457006e-01 9.77868914e-01 3.67239223e-01] [7.64457006e-01 2.21310857e-02 6.32760777e-01] [3.67239223e-01 2.35542994e-01 2.21310857e-02] [6.32760777e-01 2.35542994e-01 9.77868914e-01] [3.67239223e-01 7.64457006e-01 9.77868914e-01] [6.32760777e-01 7.64457006e-01 2.21310857e-02] [3.67239223e-01 2.21310857e-02 2.35542994e-01] [6.32760777e-01 9.77868914e-01 2.35542994e-01] [3.67239223e-01 9.77868914e-01 7.64457006e-01] [6.32760777e-01 2.21310857e-02 7.64457006e-01] [2.21310857e-02 2.35542994e-01 3.67239223e-01] [9.77868914e-01 2.35542994e-01 6.32760777e-01] [9.77868914e-01 7.64457006e-01 3.67239223e-01] [2.21310857e-02 7.64457006e-01 6.32760777e-01] [2.35542994e-01 3.67239223e-01 2.21310857e-02] [2.35542994e-01 6.32760777e-01 9.77868914e-01] [7.64457006e-01 3.67239223e-01 9.77868914e-01] [7.64457006e-01 6.32760777e-01 2.21310857e-02]] cellpar = Cell([[12.47863479574126, 1.367857617088066e-32, 2.485007134175103e-32], [1.1004320512395198e-32, 12.47863479574126, 1.2098085243644733e-19], [-3.5802771074796785e-32, 1.2098085243673874e-19, 12.47863479574126]]) forces = [[-2.56351748e-32 -2.56351748e-32 -2.56351748e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.61004328e-09 4.61004328e-09 4.61004328e-09] [-4.61004328e-09 -4.61004328e-09 4.61004328e-09] [-4.61004328e-09 4.61004328e-09 -4.61004328e-09] [ 4.61004328e-09 -4.61004328e-09 -4.61004328e-09] [ 4.61004328e-09 4.61004328e-09 4.61004328e-09] [-4.61004328e-09 -4.61004328e-09 4.61004328e-09] [-4.61004328e-09 4.61004328e-09 -4.61004328e-09] [ 4.61004328e-09 -4.61004328e-09 -4.61004328e-09] [ 9.63555488e-10 9.63555488e-10 -5.32222399e-09] [-9.63555488e-10 -9.63555488e-10 -5.32222399e-09] [-9.63555488e-10 9.63555488e-10 5.32222399e-09] [ 9.63555488e-10 -9.63555488e-10 5.32222399e-09] [-5.32222399e-09 9.63555488e-10 9.63555488e-10] [-5.32222399e-09 -9.63555488e-10 -9.63555488e-10] [ 5.32222399e-09 -9.63555488e-10 9.63555488e-10] [ 5.32222399e-09 9.63555488e-10 -9.63555488e-10] [ 9.63555488e-10 -5.32222399e-09 9.63555488e-10] [-9.63555488e-10 -5.32222399e-09 -9.63555488e-10] [ 9.63555488e-10 5.32222399e-09 -9.63555488e-10] [-9.63555488e-10 5.32222399e-09 9.63555488e-10] [ 9.63555488e-10 9.63555488e-10 -5.32222399e-09] [-9.63555488e-10 -9.63555488e-10 -5.32222399e-09] [-9.63555488e-10 9.63555488e-10 5.32222399e-09] [ 9.63555488e-10 -9.63555488e-10 5.32222399e-09] [-5.32222399e-09 9.63555488e-10 9.63555488e-10] [-5.32222399e-09 -9.63555488e-10 -9.63555488e-10] [ 5.32222399e-09 -9.63555488e-10 9.63555488e-10] [ 5.32222399e-09 9.63555488e-10 -9.63555488e-10] [ 9.63555488e-10 -5.32222399e-09 9.63555488e-10] [-9.63555488e-10 -5.32222399e-09 -9.63555488e-10] [ 9.63555488e-10 5.32222399e-09 -9.63555488e-10] [-9.63555488e-10 5.32222399e-09 9.63555488e-10] [-9.18454002e-10 4.44263912e-10 5.30411398e-09] [ 9.18454002e-10 -4.44263912e-10 5.30411398e-09] [ 9.18454002e-10 4.44263912e-10 -5.30411398e-09] [-9.18454002e-10 -4.44263912e-10 -5.30411398e-09] [ 5.30411398e-09 -9.18454002e-10 4.44263912e-10] [ 5.30411398e-09 9.18454002e-10 -4.44263912e-10] [-5.30411398e-09 9.18454002e-10 4.44263912e-10] [-5.30411398e-09 -9.18454002e-10 -4.44263912e-10] [ 4.44263912e-10 5.30411398e-09 -9.18454002e-10] [-4.44263912e-10 5.30411398e-09 9.18454002e-10] [ 4.44263912e-10 -5.30411398e-09 9.18454002e-10] [-4.44263912e-10 -5.30411398e-09 -9.18454002e-10] [ 4.44263912e-10 -9.18454002e-10 5.30411398e-09] [-4.44263912e-10 9.18454002e-10 5.30411398e-09] [ 4.44263912e-10 9.18454002e-10 -5.30411398e-09] [-4.44263912e-10 -9.18454002e-10 -5.30411398e-09] [-9.18454002e-10 5.30411398e-09 4.44263912e-10] [ 9.18454002e-10 5.30411398e-09 -4.44263912e-10] [ 9.18454002e-10 -5.30411398e-09 4.44263912e-10] [-9.18454002e-10 -5.30411398e-09 -4.44263912e-10] [ 5.30411398e-09 4.44263912e-10 -9.18454002e-10] [ 5.30411398e-09 -4.44263912e-10 9.18454002e-10] [-5.30411398e-09 4.44263912e-10 9.18454002e-10] [-5.30411398e-09 -4.44263912e-10 -9.18454002e-10] [-9.18454002e-10 4.44263912e-10 5.30411398e-09] [ 9.18454002e-10 -4.44263912e-10 5.30411398e-09] [ 9.18454002e-10 4.44263912e-10 -5.30411398e-09] [-9.18454002e-10 -4.44263912e-10 -5.30411398e-09] [ 5.30411398e-09 -9.18454002e-10 4.44263912e-10] [ 5.30411398e-09 9.18454002e-10 -4.44263912e-10] [-5.30411398e-09 9.18454002e-10 4.44263912e-10] [-5.30411398e-09 -9.18454002e-10 -4.44263912e-10] [ 4.44263912e-10 5.30411398e-09 -9.18454002e-10] [-4.44263912e-10 5.30411398e-09 9.18454002e-10] [ 4.44263912e-10 -5.30411398e-09 9.18454002e-10] [-4.44263912e-10 -5.30411398e-09 -9.18454002e-10] [ 4.44263912e-10 -9.18454002e-10 5.30411398e-09] [-4.44263912e-10 9.18454002e-10 5.30411398e-09] [ 4.44263912e-10 9.18454002e-10 -5.30411398e-09] [-4.44263912e-10 -9.18454002e-10 -5.30411398e-09] [-9.18454002e-10 5.30411398e-09 4.44263912e-10] [ 9.18454002e-10 5.30411398e-09 -4.44263912e-10] [ 9.18454002e-10 -5.30411398e-09 4.44263912e-10] [-9.18454002e-10 -5.30411398e-09 -4.44263912e-10] [ 5.30411398e-09 4.44263912e-10 -9.18454002e-10] [ 5.30411398e-09 -4.44263912e-10 9.18454002e-10] [-5.30411398e-09 4.44263912e-10 9.18454002e-10] [-5.30411398e-09 -4.44263912e-10 -9.18454002e-10]] stress = [-1.07799323e-10 -1.07799323e-10 -1.07799323e-10 -6.86765487e-27 8.44335470e-34 4.66792880e-50] energy per atom = -4.457006178502435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0