element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 09:43:32 -62.667394 4.960293
BFGS: 1 09:43:32 -63.643238 3.185355
BFGS: 2 09:43:32 -63.832067 2.460011
BFGS: 3 09:43:32 -64.021394 1.819011
BFGS: 4 09:43:32 -64.185268 1.328004
BFGS: 5 09:43:32 -64.322821 0.968342
BFGS: 6 09:43:32 -64.433937 0.723873
BFGS: 7 09:43:32 -64.521211 0.576944
BFGS: 8 09:43:33 -64.590006 0.507392
BFGS: 9 09:43:33 -64.646785 0.543875
BFGS: 10 09:43:33 -64.696925 0.823430
BFGS: 11 09:43:33 -64.743560 1.061005
BFGS: 12 09:43:33 -64.787857 1.240399
BFGS: 13 09:43:33 -64.829992 1.347034
BFGS: 14 09:43:33 -64.870294 1.367772
BFGS: 15 09:43:33 -64.910532 1.289030
BFGS: 16 09:43:33 -64.956138 1.142805
BFGS: 17 09:43:33 -65.023353 1.057095
BFGS: 18 09:43:33 -65.087944 0.964425
BFGS: 19 09:43:33 -65.146598 0.874128
BFGS: 20 09:43:33 -65.201463 0.785038
BFGS: 21 09:43:33 -65.252918 0.697012
BFGS: 22 09:43:33 -65.300686 0.610323
BFGS: 23 09:43:33 -65.344228 0.525378
BFGS: 24 09:43:33 -65.382923 0.442593
BFGS: 25 09:43:33 -65.416149 0.362373
BFGS: 26 09:43:33 -65.443321 0.285134
BFGS: 27 09:43:33 -65.463911 0.211379
BFGS: 28 09:43:33 -65.477446 0.141919
BFGS: 29 09:43:33 -65.483528 0.133982
BFGS: 30 09:43:33 -65.484331 0.148230
BFGS: 31 09:43:33 -65.485990 0.162543
BFGS: 32 09:43:33 -65.487670 0.160170
BFGS: 33 09:43:33 -65.490415 0.141363
BFGS: 34 09:43:33 -65.494852 0.165497
BFGS: 35 09:43:34 -65.500277 0.181631
BFGS: 36 09:43:34 -65.506698 0.181792
BFGS: 37 09:43:34 -65.513710 0.167078
BFGS: 38 09:43:34 -65.519809 0.142028
BFGS: 39 09:43:34 -65.524659 0.110248
BFGS: 40 09:43:34 -65.528159 0.073189
BFGS: 41 09:43:34 -65.530144 0.031665
BFGS: 42 09:43:34 -65.530520 0.021228
BFGS: 43 09:43:34 -65.530546 0.013481
BFGS: 44 09:43:34 -65.530559 0.002795
BFGS: 45 09:43:34 -65.530560 0.001270
BFGS: 46 09:43:34 -65.530560 0.000166
BFGS: 47 09:43:34 -65.530560 0.000048
BFGS: 48 09:43:34 -65.530560 0.000006
BFGS: 49 09:43:34 -65.530560 0.000001
BFGS: 50 09:43:34 -65.530560 0.000000
BFGS: 51 09:43:34 -65.530560 0.000000
BFGS: 52 09:43:34 -65.530560 0.000000
Minimization converged after 52 steps.
Maximum force component: 2.658643477896836e-09 eV/Angstrom
Maximum stress component: 2.1501847924303697e-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']
basis = [[6.40654125e-36 3.02410642e-01 1.67338369e-34]
[0.00000000e+00 6.97589358e-01 3.34676738e-34]
[8.63964004e-37 8.02410642e-01 5.00000000e-01]
[0.00000000e+00 1.97589358e-01 5.00000000e-01]
[5.00000000e-01 3.02410642e-01 5.00000000e-01]
[5.00000000e-01 6.97589358e-01 5.00000000e-01]
[5.00000000e-01 8.02410642e-01 6.69353476e-34]
[5.00000000e-01 1.97589358e-01 0.00000000e+00]
[2.08986413e-01 1.00000000e+00 0.00000000e+00]
[7.91013587e-01 1.00000000e+00 0.00000000e+00]
[2.08986413e-01 5.00000000e-01 5.00000000e-01]
[7.91013587e-01 5.00000000e-01 5.00000000e-01]
[7.08986413e-01 1.00000000e+00 5.00000000e-01]
[2.91013587e-01 1.00000000e+00 5.00000000e-01]
[7.08986413e-01 5.00000000e-01 0.00000000e+00]
[2.91013587e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.653314720959446, -2.0221217313740275e-54, 1.1414233934529457e-37], [1.546102280007061e-53, 9.377684699355981, -1.4378907764871437e-17], [6.8952638708742806e-37, -6.835612969954056e-18, 4.603678060061773]])
forces = [[ 4.38331515e-63 2.65864348e-09 -4.07652748e-27]
[-4.38331515e-63 -2.65864348e-09 4.07652748e-27]
[ 4.38331515e-63 2.65864348e-09 -4.07652748e-27]
[-4.38331515e-63 -2.65864348e-09 4.07652748e-27]
[ 4.38331515e-63 2.65864348e-09 -4.07652748e-27]
[-4.38331515e-63 -2.65864348e-09 4.07652748e-27]
[ 4.38331515e-63 2.65864348e-09 -4.07652748e-27]
[-4.38331515e-63 -2.65864348e-09 4.07652748e-27]
[-3.44521907e-10 -2.88972220e-32 -6.91170558e-48]
[ 3.44521907e-10 2.88972220e-32 6.91170558e-48]
[-3.44521907e-10 -8.42554349e-50 5.67447132e-32]
[ 3.44521907e-10 1.68510870e-49 -1.13489426e-31]
[-3.44521907e-10 6.43414709e-33 1.13489426e-31]
[ 3.44521907e-10 1.68510870e-49 -1.13489426e-31]
[-3.44521907e-10 -1.68510870e-49 1.13489426e-31]
[ 3.44521907e-10 1.68510870e-49 -1.13489426e-31]]
stress = [ 7.02376486e-11 -1.67680682e-12 -2.15018479e-10 -2.34382580e-26
-3.18762688e-47 -3.59810570e-63]
energy per atom = -4.095659999662081
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0