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: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== 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 16:24:17 -365.543529 0.789625 BFGS: 1 16:24:17 -365.887636 0.429397 BFGS: 2 16:24:17 -366.075626 0.294752 BFGS: 3 16:24:18 -366.100739 0.296851 BFGS: 4 16:24:18 -366.138057 0.292143 BFGS: 5 16:24:18 -366.148433 0.283992 BFGS: 6 16:24:18 -366.161546 0.267284 BFGS: 7 16:24:19 -366.176906 0.243479 BFGS: 8 16:24:19 -366.199367 0.204520 BFGS: 9 16:24:19 -366.220817 0.167476 BFGS: 10 16:24:19 -366.242449 0.157465 BFGS: 11 16:24:20 -366.264313 0.153623 BFGS: 12 16:24:20 -366.285773 0.136639 BFGS: 13 16:24:20 -366.305325 0.105619 BFGS: 14 16:24:20 -366.319957 0.061628 BFGS: 15 16:24:20 -366.324021 0.022866 BFGS: 16 16:24:20 -366.324595 0.011532 BFGS: 17 16:24:20 -366.324792 0.009437 BFGS: 18 16:24:20 -366.324890 0.009745 BFGS: 19 16:24:21 -366.325116 0.010875 BFGS: 20 16:24:21 -366.325355 0.021138 BFGS: 21 16:24:21 -366.325651 0.027984 BFGS: 22 16:24:21 -366.325913 0.024867 BFGS: 23 16:24:21 -366.326085 0.013050 BFGS: 24 16:24:21 -366.326142 0.003002 BFGS: 25 16:24:21 -366.326150 0.000809 BFGS: 26 16:24:21 -366.326151 0.000251 BFGS: 27 16:24:22 -366.326151 0.000090 BFGS: 28 16:24:22 -366.326151 0.000032 BFGS: 29 16:24:22 -366.326151 0.000008 BFGS: 30 16:24:22 -366.326151 0.000001 BFGS: 31 16:24:22 -366.326151 0.000000 BFGS: 32 16:24:22 -366.326151 0.000000 BFGS: 33 16:24:23 -366.326151 0.000000 Minimization converged after 33 steps. Maximum force component: 1.6269873377862293e-09 eV/Angstrom Maximum stress component: 5.5666004225211606e-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'] basis = [[1.79599703e-33 1.79753461e-33 1.79753461e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08449039e-01 1.08449039e-01 1.08449039e-01] [8.91550961e-01 8.91550961e-01 1.08449039e-01] [8.91550961e-01 1.08449039e-01 8.91550961e-01] [1.08449039e-01 8.91550961e-01 8.91550961e-01] [6.08449039e-01 6.08449039e-01 6.08449039e-01] [3.91550961e-01 3.91550961e-01 6.08449039e-01] [3.91550961e-01 6.08449039e-01 3.91550961e-01] [6.08449039e-01 3.91550961e-01 3.91550961e-01] [6.69450137e-02 6.69450137e-02 2.90086201e-01] [9.33054986e-01 9.33054986e-01 2.90086201e-01] [9.33054986e-01 6.69450137e-02 7.09913799e-01] [6.69450137e-02 9.33054986e-01 7.09913799e-01] [2.90086201e-01 6.69450137e-02 6.69450137e-02] [2.90086201e-01 9.33054986e-01 9.33054986e-01] [7.09913799e-01 9.33054986e-01 6.69450137e-02] [7.09913799e-01 6.69450137e-02 9.33054986e-01] [6.69450137e-02 2.90086201e-01 6.69450137e-02] [9.33054986e-01 2.90086201e-01 9.33054986e-01] [6.69450137e-02 7.09913799e-01 9.33054986e-01] [9.33054986e-01 7.09913799e-01 6.69450137e-02] [5.66945014e-01 5.66945014e-01 7.90086201e-01] [4.33054986e-01 4.33054986e-01 7.90086201e-01] [4.33054986e-01 5.66945014e-01 2.09913799e-01] [5.66945014e-01 4.33054986e-01 2.09913799e-01] [7.90086201e-01 5.66945014e-01 5.66945014e-01] [7.90086201e-01 4.33054986e-01 4.33054986e-01] [2.09913799e-01 4.33054986e-01 5.66945014e-01] [2.09913799e-01 5.66945014e-01 4.33054986e-01] [5.66945014e-01 7.90086201e-01 5.66945014e-01] [4.33054986e-01 7.90086201e-01 4.33054986e-01] [5.66945014e-01 2.09913799e-01 4.33054986e-01] [4.33054986e-01 2.09913799e-01 5.66945014e-01] [5.22938838e-01 8.66696143e-01 7.34886941e-01] [4.77061162e-01 1.33303857e-01 7.34886941e-01] [4.77061162e-01 8.66696143e-01 2.65113059e-01] [5.22938838e-01 1.33303857e-01 2.65113059e-01] [7.34886941e-01 5.22938838e-01 8.66696143e-01] [7.34886941e-01 4.77061162e-01 1.33303857e-01] [2.65113059e-01 4.77061162e-01 8.66696143e-01] [2.65113059e-01 5.22938838e-01 1.33303857e-01] [8.66696143e-01 7.34886941e-01 5.22938838e-01] [1.33303857e-01 7.34886941e-01 4.77061162e-01] [8.66696143e-01 2.65113059e-01 4.77061162e-01] [1.33303857e-01 2.65113059e-01 5.22938838e-01] [8.66696143e-01 5.22938838e-01 7.34886941e-01] [1.33303857e-01 4.77061162e-01 7.34886941e-01] [8.66696143e-01 4.77061162e-01 2.65113059e-01] [1.33303857e-01 5.22938838e-01 2.65113059e-01] [5.22938838e-01 7.34886941e-01 8.66696143e-01] [4.77061162e-01 7.34886941e-01 1.33303857e-01] [4.77061162e-01 2.65113059e-01 8.66696143e-01] [5.22938838e-01 2.65113059e-01 1.33303857e-01] [7.34886941e-01 8.66696143e-01 5.22938838e-01] [7.34886941e-01 1.33303857e-01 4.77061162e-01] [2.65113059e-01 8.66696143e-01 4.77061162e-01] [2.65113059e-01 1.33303857e-01 5.22938838e-01] [2.29388377e-02 3.66696143e-01 2.34886941e-01] [9.77061162e-01 6.33303857e-01 2.34886941e-01] [9.77061162e-01 3.66696143e-01 7.65113059e-01] [2.29388377e-02 6.33303857e-01 7.65113059e-01] [2.34886941e-01 2.29388377e-02 3.66696143e-01] [2.34886941e-01 9.77061162e-01 6.33303857e-01] [7.65113059e-01 9.77061162e-01 3.66696143e-01] [7.65113059e-01 2.29388377e-02 6.33303857e-01] [3.66696143e-01 2.34886941e-01 2.29388377e-02] [6.33303857e-01 2.34886941e-01 9.77061162e-01] [3.66696143e-01 7.65113059e-01 9.77061162e-01] [6.33303857e-01 7.65113059e-01 2.29388377e-02] [3.66696143e-01 2.29388377e-02 2.34886941e-01] [6.33303857e-01 9.77061162e-01 2.34886941e-01] [3.66696143e-01 9.77061162e-01 7.65113059e-01] [6.33303857e-01 2.29388377e-02 7.65113059e-01] [2.29388377e-02 2.34886941e-01 3.66696143e-01] [9.77061162e-01 2.34886941e-01 6.33303857e-01] [9.77061162e-01 7.65113059e-01 3.66696143e-01] [2.29388377e-02 7.65113059e-01 6.33303857e-01] [2.34886941e-01 3.66696143e-01 2.29388377e-02] [2.34886941e-01 6.33303857e-01 9.77061162e-01] [7.65113059e-01 3.66696143e-01 9.77061162e-01] [7.65113059e-01 6.33303857e-01 2.29388377e-02]] cellpar = Cell([[12.41446471588446, -9.17958417105609e-33, 2.72362580491053e-32], [-4.901999423883611e-32, 12.41446471588446, -3.180806921591042e-18], [-2.860611344883275e-32, -3.180806921590784e-18, 12.41446471588446]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62698734e-09 1.62698734e-09 1.62698734e-09] [-1.62698734e-09 -1.62698734e-09 1.62698734e-09] [-1.62698734e-09 1.62698734e-09 -1.62698734e-09] [ 1.62698734e-09 -1.62698734e-09 -1.62698734e-09] [ 1.62698734e-09 1.62698734e-09 1.62698734e-09] [-1.62698734e-09 -1.62698734e-09 1.62698734e-09] [-1.62698734e-09 1.62698734e-09 -1.62698734e-09] [ 1.62698734e-09 -1.62698734e-09 -1.62698734e-09] [-5.89235903e-10 -5.89235903e-10 -3.85821938e-10] [ 5.89235903e-10 5.89235903e-10 -3.85821938e-10] [ 5.89235903e-10 -5.89235903e-10 3.85821938e-10] [-5.89235903e-10 5.89235903e-10 3.85821938e-10] [-3.85821938e-10 -5.89235903e-10 -5.89235903e-10] [-3.85821938e-10 5.89235903e-10 5.89235903e-10] [ 3.85821938e-10 5.89235903e-10 -5.89235903e-10] [ 3.85821938e-10 -5.89235903e-10 5.89235903e-10] [-5.89235903e-10 -3.85821938e-10 -5.89235903e-10] [ 5.89235903e-10 -3.85821938e-10 5.89235903e-10] [-5.89235903e-10 3.85821938e-10 5.89235903e-10] [ 5.89235903e-10 3.85821938e-10 -5.89235903e-10] [-5.89235903e-10 -5.89235903e-10 -3.85821938e-10] [ 5.89235903e-10 5.89235903e-10 -3.85821938e-10] [ 5.89235903e-10 -5.89235903e-10 3.85821938e-10] [-5.89235903e-10 5.89235903e-10 3.85821938e-10] [-3.85821938e-10 -5.89235903e-10 -5.89235903e-10] [-3.85821938e-10 5.89235903e-10 5.89235903e-10] [ 3.85821938e-10 5.89235903e-10 -5.89235903e-10] [ 3.85821938e-10 -5.89235903e-10 5.89235903e-10] [-5.89235903e-10 -3.85821938e-10 -5.89235903e-10] [ 5.89235903e-10 -3.85821938e-10 5.89235903e-10] [-5.89235903e-10 3.85821938e-10 5.89235903e-10] [ 5.89235903e-10 3.85821938e-10 -5.89235903e-10] [ 2.57095063e-10 -3.43179201e-10 8.72213506e-11] [-2.57095063e-10 3.43179201e-10 8.72213506e-11] [-2.57095063e-10 -3.43179201e-10 -8.72213506e-11] [ 2.57095063e-10 3.43179201e-10 -8.72213506e-11] [ 8.72213506e-11 2.57095063e-10 -3.43179201e-10] [ 8.72213506e-11 -2.57095063e-10 3.43179201e-10] [-8.72213506e-11 -2.57095063e-10 -3.43179201e-10] [-8.72213506e-11 2.57095063e-10 3.43179201e-10] [-3.43179201e-10 8.72213506e-11 2.57095063e-10] [ 3.43179201e-10 8.72213506e-11 -2.57095063e-10] [-3.43179201e-10 -8.72213506e-11 -2.57095063e-10] [ 3.43179201e-10 -8.72213506e-11 2.57095063e-10] [-3.43179201e-10 2.57095063e-10 8.72213506e-11] [ 3.43179201e-10 -2.57095063e-10 8.72213506e-11] [-3.43179201e-10 -2.57095063e-10 -8.72213506e-11] [ 3.43179201e-10 2.57095063e-10 -8.72213506e-11] [ 2.57095063e-10 8.72213506e-11 -3.43179201e-10] [-2.57095063e-10 8.72213506e-11 3.43179201e-10] [-2.57095063e-10 -8.72213506e-11 -3.43179201e-10] [ 2.57095063e-10 -8.72213506e-11 3.43179201e-10] [ 8.72213506e-11 -3.43179201e-10 2.57095063e-10] [ 8.72213506e-11 3.43179201e-10 -2.57095063e-10] [-8.72213506e-11 -3.43179201e-10 -2.57095063e-10] [-8.72213506e-11 3.43179201e-10 2.57095063e-10] [ 2.57095063e-10 -3.43179201e-10 8.72213506e-11] [-2.57095063e-10 3.43179201e-10 8.72213506e-11] [-2.57095063e-10 -3.43179201e-10 -8.72213506e-11] [ 2.57095063e-10 3.43179201e-10 -8.72213506e-11] [ 8.72213506e-11 2.57095063e-10 -3.43179201e-10] [ 8.72213506e-11 -2.57095063e-10 3.43179201e-10] [-8.72213506e-11 -2.57095063e-10 -3.43179201e-10] [-8.72213506e-11 2.57095063e-10 3.43179201e-10] [-3.43179201e-10 8.72213506e-11 2.57095063e-10] [ 3.43179201e-10 8.72213506e-11 -2.57095063e-10] [-3.43179201e-10 -8.72213506e-11 -2.57095063e-10] [ 3.43179201e-10 -8.72213506e-11 2.57095063e-10] [-3.43179201e-10 2.57095063e-10 8.72213506e-11] [ 3.43179201e-10 -2.57095063e-10 8.72213506e-11] [-3.43179201e-10 -2.57095063e-10 -8.72213506e-11] [ 3.43179201e-10 2.57095063e-10 -8.72213506e-11] [ 2.57095063e-10 8.72213506e-11 -3.43179201e-10] [-2.57095063e-10 8.72213506e-11 3.43179201e-10] [-2.57095063e-10 -8.72213506e-11 -3.43179201e-10] [ 2.57095063e-10 -8.72213506e-11 3.43179201e-10] [ 8.72213506e-11 -3.43179201e-10 2.57095063e-10] [ 8.72213506e-11 3.43179201e-10 -2.57095063e-10] [-8.72213506e-11 -3.43179201e-10 -2.57095063e-10] [-8.72213506e-11 3.43179201e-10 2.57095063e-10]] stress = [-5.56660042e-11 -5.56660042e-11 -5.56660042e-11 -8.79913754e-28 6.39815047e-34 3.19077858e-51] energy per atom = -4.467392083699451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0