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