element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 15:27:22 -104.151277 0.955190
BFGS: 1 15:27:22 -104.195779 0.894142
BFGS: 2 15:27:22 -104.295120 0.721878
BFGS: 3 15:27:22 -104.372396 0.935907
BFGS: 4 15:27:22 -104.442295 0.919347
BFGS: 5 15:27:22 -104.501459 0.752309
BFGS: 6 15:27:22 -104.545763 0.508535
BFGS: 7 15:27:22 -104.572848 0.223850
BFGS: 8 15:27:22 -104.581248 0.120217
BFGS: 9 15:27:22 -104.583390 0.082492
BFGS: 10 15:27:22 -104.584683 0.041522
BFGS: 11 15:27:22 -104.584814 0.027432
BFGS: 12 15:27:22 -104.584846 0.023361
BFGS: 13 15:27:22 -104.584869 0.020841
BFGS: 14 15:27:22 -104.584915 0.024514
BFGS: 15 15:27:22 -104.584978 0.032728
BFGS: 16 15:27:22 -104.585045 0.026607
BFGS: 17 15:27:22 -104.585075 0.010440
BFGS: 18 15:27:22 -104.585080 0.001283
BFGS: 19 15:27:22 -104.585080 0.000110
BFGS: 20 15:27:22 -104.585080 0.000041
BFGS: 21 15:27:22 -104.585080 0.000006
BFGS: 22 15:27:22 -104.585080 0.000000
BFGS: 23 15:27:22 -104.585080 0.000000
BFGS: 24 15:27:22 -104.585080 0.000000
Minimization converged after 24 steps.
Maximum force component: 2.450664800438456e-09 eV/Angstrom
Maximum stress component: 7.313274283407364e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[9.31924039e-36 1.46124050e-36 4.68750000e-02]
[0.00000000e+00 2.19438967e-35 5.46875000e-01]
[0.00000000e+00 0.00000000e+00 9.53125000e-01]
[4.63716961e-35 0.00000000e+00 4.53125000e-01]
[3.33333333e-01 6.66666667e-01 7.81250000e-02]
[6.66666667e-01 3.33333333e-01 5.78125000e-01]
[6.66666667e-01 3.33333333e-01 9.21875000e-01]
[3.33333333e-01 6.66666667e-01 4.21875000e-01]
[3.33333333e-01 6.66666667e-01 1.71875000e-01]
[6.66666667e-01 3.33333333e-01 6.71875000e-01]
[6.66666667e-01 3.33333333e-01 8.28125000e-01]
[3.33333333e-01 6.66666667e-01 3.28125000e-01]
[3.33333333e-01 6.66666667e-01 7.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.03125000e-01]
[3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar = Cell([[2.577496533020778, -8.78714726880881e-18, -2.9666435189950434e-34], [-1.288748266510389, 2.232177475762309, -5.9305497675250415e-34], [-1.9402175385712838e-33, -5.599389936171129e-33, 16.83613685253675]])
forces = [[-1.69440521e-31 5.86959181e-31 4.52708912e-10]
[ 9.31922864e-31 1.46739795e-31 4.52708912e-10]
[ 1.69440521e-31 -5.86959181e-31 -4.52708912e-10]
[ 3.38881041e-31 1.46739795e-31 -4.52708912e-10]
[ 8.47202603e-31 -1.92744985e-43 5.79533191e-10]
[-9.31922864e-31 1.02717857e-30 5.79533191e-10]
[-4.23601302e-31 -4.40219386e-31 -5.79533191e-10]
[ 5.29501627e-31 -8.43753823e-31 -5.79533191e-10]
[ 1.27080391e-31 7.33698977e-32 -3.19676660e-10]
[-5.08321562e-31 -7.33698977e-32 -3.19676660e-10]
[ 2.96520911e-31 -2.20109693e-31 3.19676660e-10]
[-1.16490358e-31 -9.17123721e-32 3.19676660e-10]
[-1.69440521e-31 -4.40219386e-31 2.45066480e-09]
[-5.71861757e-31 1.10054847e-31 2.45066480e-09]
[-1.69440521e-31 2.93479591e-31 -2.45066480e-09]
[ 2.54160781e-31 -1.46739795e-31 -2.45066480e-09]]
stress = [-3.62466159e-11 -3.62466159e-11 -7.31327428e-11 1.39938754e-32
1.21190517e-32 -8.58548791e-27]
energy per atom = -6.536567527941566
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0