element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 227
cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
Step Time Energy fmax
BFGS: 0 14:58:42 -38.656199 4.881820
BFGS: 1 14:58:42 -39.373245 4.679637
BFGS: 2 14:58:42 -40.060342 4.482493
BFGS: 3 14:58:42 -40.718239 4.290279
BFGS: 4 14:58:42 -41.347667 4.102891
BFGS: 5 14:58:42 -41.949342 3.920223
BFGS: 6 14:58:42 -42.523965 3.742174
BFGS: 7 14:58:42 -43.072220 3.568644
BFGS: 8 14:58:42 -43.594779 3.399535
BFGS: 9 14:58:42 -44.092297 3.234753
BFGS: 10 14:58:42 -44.565416 3.074202
BFGS: 11 14:58:42 -45.014765 2.917791
BFGS: 12 14:58:42 -45.440956 2.765430
BFGS: 13 14:58:42 -45.844592 2.617030
BFGS: 14 14:58:42 -46.226259 2.472505
BFGS: 15 14:58:42 -46.586533 2.331771
BFGS: 16 14:58:42 -46.925975 2.194743
BFGS: 17 14:58:42 -47.245137 2.061342
BFGS: 18 14:58:42 -47.544628 1.935630
BFGS: 19 14:58:42 -47.825933 1.811014
BFGS: 20 14:58:42 -48.086688 1.661529
BFGS: 21 14:58:42 -48.323118 1.486587
BFGS: 22 14:58:42 -48.531373 1.285824
BFGS: 23 14:58:42 -48.707567 1.059097
BFGS: 24 14:58:42 -48.847807 0.806479
BFGS: 25 14:58:42 -48.948229 0.528253
BFGS: 26 14:58:42 -49.005027 0.224911
BFGS: 27 14:58:42 -49.016777 0.015814
BFGS: 28 14:58:42 -49.016834 0.000406
BFGS: 29 14:58:42 -49.016834 0.000001
BFGS: 30 14:58:42 -49.016834 0.000000
Minimization converged after 30 steps.
Maximum force component: 4.551626660299816e-30 eV/Angstrom
Maximum stress component: 3.6605057681833755e-12 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 = [[0.125 0.125 0.125]
[0.875 0.375 0.625]
[0.375 0.625 0.875]
[0.625 0.875 0.375]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.125 0.625 0.625]
[0.875 0.875 0.125]
[0.375 0.125 0.375]
[0.375 0.375 0.125]
[0.875 0.125 0.875]
[0.625 0.125 0.625]
[0.125 0.875 0.875]
[0.125 0.375 0.375]
[0.625 0.625 0.125]]
cellpar = Cell([[5.225544695496337, -2.614048895171344e-33, -3.487943178349357e-32], [-1.619322114663088e-33, 5.225544695496337, -6.751850051036391e-19], [-1.1694936528763338e-32, -6.751850051036526e-19, 5.225544695496337]])
forces = [[ 2.83403169e-30 5.15278490e-31 -6.65783818e-50]
[ 1.71759497e-31 1.45995572e-30 2.57639245e-31]
[-1.37407597e-30 2.40463295e-30 -1.03055698e-30]
[ 4.29398742e-31 4.29398742e-31 -4.29398742e-31]
[ 7.72917735e-31 1.20231648e-30 -6.87037986e-31]
[-1.54583547e-30 -3.52106968e-30 4.55162666e-30]
[ 1.71759497e-31 -1.77542351e-49 1.37407597e-30]
[ 2.57639245e-30 1.03055698e-30 -8.58797483e-32]
[ 1.54583547e-30 1.20231648e-30 -1.11643673e-30]
[-1.63171522e-30 2.14699371e-30 -1.88935446e-30]
[ 3.43518993e-31 1.54583547e-30 -1.71759497e-31]
[ 3.69282918e-30 -1.88935446e-30 3.17755069e-30]
[ 2.49051270e-30 6.01158238e-31 1.71759497e-31]
[-1.20231648e-30 3.86458867e-30 -5.15278490e-31]
[ 1.45995572e-30 2.57639245e-31 -8.58797483e-32]
[ 2.74815195e-30 -5.15278490e-31 1.71759497e-31]]
stress = [ 3.66050577e-12 3.66050577e-12 3.66050577e-12 -1.15429665e-29
3.75071201e-60 -3.15573306e-61]
energy per atom = -3.0635521046968295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0