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_PlummerTucker_2019_TiSiC__MO_751442731010_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 17:57:18 -55.975463 11.651587
BFGS: 1 17:57:18 -59.338335 10.354784
BFGS: 2 17:57:18 -62.080117 7.235364
BFGS: 3 17:57:18 -63.485553 3.161112
BFGS: 4 17:57:18 -63.824374 2.327920
BFGS: 5 17:57:19 -64.114524 2.209453
BFGS: 6 17:57:19 -64.361284 2.084771
BFGS: 7 17:57:19 -64.570520 1.955795
BFGS: 8 17:57:19 -64.746719 1.824123
BFGS: 9 17:57:19 -64.893722 1.691115
BFGS: 10 17:57:19 -65.015047 1.557932
BFGS: 11 17:57:20 -65.114047 1.425563
BFGS: 12 17:57:20 -65.193974 1.294839
BFGS: 13 17:57:20 -65.257991 1.166445
BFGS: 14 17:57:20 -65.309154 1.040934
BFGS: 15 17:57:21 -65.350344 0.918730
BFGS: 16 17:57:21 -65.384180 0.800135
BFGS: 17 17:57:21 -65.412900 0.685334
BFGS: 18 17:57:21 -65.438255 0.574404
BFGS: 19 17:57:21 -65.461450 0.467327
BFGS: 20 17:57:21 -65.483159 0.364015
BFGS: 21 17:57:22 -65.503573 0.264324
BFGS: 22 17:57:22 -65.522445 0.197028
BFGS: 23 17:57:22 -65.539048 0.148129
BFGS: 24 17:57:22 -65.551908 0.101583
BFGS: 25 17:57:22 -65.556982 0.078111
BFGS: 26 17:57:23 -65.558293 0.067505
BFGS: 27 17:57:23 -65.559172 0.056010
BFGS: 28 17:57:23 -65.559262 0.053882
BFGS: 29 17:57:23 -65.559346 0.050491
BFGS: 30 17:57:23 -65.559507 0.041217
BFGS: 31 17:57:24 -65.559735 0.023728
BFGS: 32 17:57:24 -65.559907 0.012028
BFGS: 33 17:57:24 -65.559960 0.014207
BFGS: 34 17:57:24 -65.559968 0.013470
BFGS: 35 17:57:24 -65.559972 0.012498
BFGS: 36 17:57:25 -65.559982 0.009901
BFGS: 37 17:57:25 -65.559996 0.005829
BFGS: 38 17:57:25 -65.560010 0.003453
BFGS: 39 17:57:25 -65.560017 0.002350
BFGS: 40 17:57:25 -65.560019 0.001041
BFGS: 41 17:57:25 -65.560019 0.000476
BFGS: 42 17:57:26 -65.560019 0.000163
BFGS: 43 17:57:26 -65.560019 0.000050
BFGS: 44 17:57:26 -65.560019 0.000007
BFGS: 45 17:57:26 -65.560019 0.000000
BFGS: 46 17:57:26 -65.560019 0.000000
BFGS: 47 17:57:27 -65.560019 0.000000
Minimization converged after 47 steps.
Maximum force component: 8.566760688029358e-10 eV/Angstrom
Maximum stress component: 4.6890611626496e-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']
basis = [[3.96601061e-36 2.50000000e-01 0.00000000e+00]
[8.46356112e-37 7.50000000e-01 0.00000000e+00]
[4.01950811e-36 7.50000000e-01 5.00000000e-01]
[7.52316385e-37 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[5.00000000e-01 2.50000000e-01 2.92301168e-34]
[2.50000000e-01 1.00000000e+00 0.00000000e+00]
[7.50000000e-01 1.00000000e+00 0.00000000e+00]
[2.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 1.00000000e+00 5.00000000e-01]
[2.50000000e-01 1.00000000e+00 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.343194494106632, -1.672587889811451e-53, -8.384769830759751e-38], [-3.080788350096982e-53, 9.254684338253533, -3.325248480474315e-17], [3.999961542135038e-37, -1.8781836498594685e-17, 5.271083811664373]])
forces = [[-1.85231129e-32 1.77187052e-10 -6.36640813e-28]
[ 2.05812365e-33 -1.77187052e-10 6.36640813e-28]
[-1.64649892e-32 1.77187052e-10 -6.36640813e-28]
[ 3.08718548e-33 -1.77187052e-10 6.36640813e-28]
[-1.64649892e-32 1.77187052e-10 -6.36640813e-28]
[ 5.89837304e-64 -1.77187052e-10 6.36640813e-28]
[-2.05812365e-32 1.77187052e-10 -6.36640813e-28]
[ 2.05812365e-33 -1.77187052e-10 6.36640813e-28]
[ 8.56676069e-10 -1.15752004e-49 3.24855621e-32]
[-8.56676069e-10 1.15752004e-49 -3.24855621e-32]
[ 8.56676069e-10 -1.15752004e-49 3.24855621e-32]
[-8.56676069e-10 1.15752004e-49 -3.24855621e-32]
[ 8.56676069e-10 -5.78760021e-50 1.62427810e-32]
[-8.56676069e-10 1.15752004e-49 -3.24855621e-32]
[ 8.56676069e-10 -1.15752004e-49 3.24855621e-32]
[-8.56676069e-10 1.15752004e-49 -3.24855621e-32]]
stress = [ 2.52075144e-12 -3.53019075e-11 4.68906116e-11 1.81699687e-26
-2.18821283e-34 7.07745233e-51]
energy per atom = -4.097501193127991
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.