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:
Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000
==== 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 16:41:22 -111.729523 2.067607
BFGS: 1 16:41:22 -111.876965 0.938047
BFGS: 2 16:41:23 -111.934828 0.384087
BFGS: 3 16:41:23 -111.939418 0.377152
BFGS: 4 16:41:24 -111.949842 0.330981
BFGS: 5 16:41:25 -111.962024 0.294170
BFGS: 6 16:41:26 -111.974469 0.252990
BFGS: 7 16:41:26 -111.980287 0.094895
BFGS: 8 16:41:27 -111.980974 0.044547
BFGS: 9 16:41:27 -111.981046 0.037796
BFGS: 10 16:41:28 -111.981081 0.033353
BFGS: 11 16:41:28 -111.981186 0.019284
BFGS: 12 16:41:29 -111.981284 0.016011
BFGS: 13 16:41:29 -111.981342 0.007548
BFGS: 14 16:41:29 -111.981353 0.003122
BFGS: 15 16:41:30 -111.981354 0.002763
BFGS: 16 16:41:30 -111.981354 0.002606
BFGS: 17 16:41:31 -111.981354 0.001975
BFGS: 18 16:41:31 -111.981355 0.001085
BFGS: 19 16:41:32 -111.981356 0.000741
BFGS: 20 16:41:33 -111.981356 0.000206
BFGS: 21 16:41:33 -111.981356 0.000024
BFGS: 22 16:41:34 -111.981356 0.000002
BFGS: 23 16:41:34 -111.981356 0.000000
BFGS: 24 16:41:35 -111.981356 0.000000
Minimization converged after 24 steps.
Maximum force component: 9.107062959320761e-10 eV/Angstrom
Maximum stress component: 3.0563254168029965e-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 = [[1.83723398e-01 1.66865959e-01 0.00000000e+00]
[8.16276602e-01 8.33134041e-01 2.86572486e-37]
[8.16276602e-01 1.66865959e-01 0.00000000e+00]
[1.83723398e-01 8.33134041e-01 1.63246773e-36]
[6.83723398e-01 6.66865959e-01 0.00000000e+00]
[3.16276602e-01 3.33134041e-01 0.00000000e+00]
[3.16276602e-01 6.66865959e-01 0.00000000e+00]
[6.83723398e-01 3.33134041e-01 8.78314685e-37]
[1.90289329e-01 4.09451220e-01 5.00000000e-01]
[8.09710671e-01 5.90548780e-01 5.00000000e-01]
[8.09710671e-01 4.09451220e-01 5.00000000e-01]
[1.90289329e-01 5.90548780e-01 5.00000000e-01]
[6.90289329e-01 9.09451220e-01 5.00000000e-01]
[3.09710671e-01 9.05487803e-02 5.00000000e-01]
[3.09710671e-01 9.09451220e-01 5.00000000e-01]
[6.90289329e-01 9.05487803e-02 5.00000000e-01]]
cellpar = Cell([[4.211355199297017, -4.329462112386187e-37, 0.0], [-3.125604486807359e-36, 8.822153918603346, 0.0], [0.0, 0.0, 2.522956248776982]])
forces = [[-1.18665019e-10 9.10706296e-10 0.00000000e+00]
[ 1.18665019e-10 -9.10706296e-10 0.00000000e+00]
[ 1.18665019e-10 9.10706296e-10 0.00000000e+00]
[-1.18665019e-10 -9.10706296e-10 0.00000000e+00]
[-1.18665019e-10 9.10706296e-10 0.00000000e+00]
[ 1.18665019e-10 -9.10706296e-10 0.00000000e+00]
[ 1.18665019e-10 9.10706296e-10 0.00000000e+00]
[-1.18665019e-10 -9.10706296e-10 6.21956734e-32]
[ 1.86876269e-10 -8.07510182e-11 0.00000000e+00]
[-1.86876269e-10 8.07510182e-11 0.00000000e+00]
[-1.86876269e-10 -8.07510182e-11 0.00000000e+00]
[ 1.86876269e-10 8.07510182e-11 0.00000000e+00]
[ 1.86876269e-10 -8.07510182e-11 -2.33233775e-32]
[-1.86876269e-10 8.07510182e-11 0.00000000e+00]
[-1.86876269e-10 -8.07510182e-11 0.00000000e+00]
[ 1.86876269e-10 8.07510182e-11 0.00000000e+00]]
stress = [-2.27597037e-11 -7.21433374e-11 -3.05632542e-10 0.00000000e+00
0.00000000e+00 1.04102430e-46]
energy per atom = -6.998834728466438
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0