element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:24 -115.637833 0.8778
BFGS: 1 16:32:24 -115.708759 0.3461
BFGS: 2 16:32:24 -115.718488 0.3275
BFGS: 3 16:32:24 -115.721338 0.3192
BFGS: 4 16:32:24 -115.728941 0.2686
BFGS: 5 16:32:24 -115.737777 0.1963
BFGS: 6 16:32:24 -115.744570 0.1247
BFGS: 7 16:32:24 -115.746319 0.0890
BFGS: 8 16:32:24 -115.746642 0.0856
BFGS: 9 16:32:24 -115.746922 0.0786
BFGS: 10 16:32:24 -115.747578 0.0599
BFGS: 11 16:32:24 -115.748496 0.0669
BFGS: 12 16:32:25 -115.749276 0.0465
BFGS: 13 16:32:25 -115.749536 0.0140
BFGS: 14 16:32:25 -115.749566 0.0070
BFGS: 15 16:32:25 -115.749567 0.0057
BFGS: 16 16:32:25 -115.749568 0.0050
BFGS: 17 16:32:25 -115.749572 0.0049
BFGS: 18 16:32:25 -115.749578 0.0051
BFGS: 19 16:32:25 -115.749585 0.0036
BFGS: 20 16:32:25 -115.749589 0.0013
BFGS: 21 16:32:25 -115.749589 0.0003
BFGS: 22 16:32:25 -115.749589 0.0000
BFGS: 23 16:32:25 -115.749589 0.0000
BFGS: 24 16:32:25 -115.749589 0.0000
BFGS: 25 16:32:25 -115.749589 0.0000
Minimization converged after 25 steps.
Maximum force component: 2.232934649681884e-09 eV/Angstrom
Maximum stress component: 2.6325992293719586e-10 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 = [[1.82516309e-01 1.67284052e-01 0.00000000e+00]
[8.17483691e-01 8.32715948e-01 1.78455893e-36]
[8.17483691e-01 1.67284052e-01 0.00000000e+00]
[1.82516309e-01 8.32715948e-01 5.33235928e-36]
[6.82516309e-01 6.67284052e-01 0.00000000e+00]
[3.17483691e-01 3.32715948e-01 2.57654959e-36]
[3.17483691e-01 6.67284052e-01 0.00000000e+00]
[6.82516309e-01 3.32715948e-01 6.86490997e-36]
[1.87849932e-01 4.10463328e-01 5.00000000e-01]
[8.12150068e-01 5.89536672e-01 5.00000000e-01]
[8.12150068e-01 4.10463328e-01 5.00000000e-01]
[1.87849932e-01 5.89536672e-01 5.00000000e-01]
[6.87849932e-01 9.10463328e-01 5.00000000e-01]
[3.12150068e-01 8.95366720e-02 5.00000000e-01]
[3.12150068e-01 9.10463328e-01 5.00000000e-01]
[6.87849932e-01 8.95366720e-02 5.00000000e-01]]
cellpar = Cell([[4.206358966128919, 1.7452340511866562e-37, 0.0], [1.7797041287008534e-36, 8.744345591981597, 0.0], [0.0, 0.0, 2.5168229796378383]])
forces = [[ 1.31438273e-09 -8.42423659e-10 0.00000000e+00]
[-1.31438273e-09 8.42423659e-10 -1.16333394e-32]
[-1.31438273e-09 -8.42423659e-10 1.31844513e-31]
[ 1.31438273e-09 8.42423659e-10 0.00000000e+00]
[ 1.31438273e-09 -8.42423659e-10 0.00000000e+00]
[-1.31438273e-09 8.42423659e-10 0.00000000e+00]
[-1.31438273e-09 -8.42423659e-10 1.24088953e-31]
[ 1.31438273e-09 8.42423659e-10 0.00000000e+00]
[ 2.23293465e-09 -2.03034130e-09 1.24088953e-31]
[-2.23293465e-09 2.03034130e-09 0.00000000e+00]
[-2.23293465e-09 -2.03034130e-09 0.00000000e+00]
[ 2.23293465e-09 2.03034130e-09 -1.24088953e-31]
[ 2.23293465e-09 -2.03034130e-09 1.24088953e-31]
[-2.23293465e-09 2.03034130e-09 0.00000000e+00]
[-2.23293465e-09 -2.03034130e-09 0.00000000e+00]
[ 2.23293465e-09 2.03034130e-09 -1.24088953e-31]]
stress = [-1.55980470e-10 1.95563452e-10 2.63259923e-10 0.00000000e+00
0.00000000e+00 2.03754721e-46]
energy per atom = -7.234349338134554
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0