element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 16:02:23 -49.618212 14.374988
BFGS: 1 16:02:23 -51.067273 15.034024
BFGS: 2 16:02:23 -51.572862 5.184291
BFGS: 3 16:02:23 -51.711451 4.415274
BFGS: 4 16:02:24 -50.690590 14.575072
BFGS: 5 16:02:24 -51.717223 5.284786
BFGS: 6 16:02:24 -51.603699 5.508157
BFGS: 7 16:02:24 -51.721556 3.928648
BFGS: 8 16:02:24 -51.322325 14.893989
BFGS: 9 16:02:24 -51.745497 0.422551
BFGS: 10 16:02:24 -51.746129 0.184213
BFGS: 11 16:02:25 -51.747186 0.376978
BFGS: 12 16:02:25 -51.754722 1.306556
BFGS: 13 16:02:25 -51.762065 1.873872
BFGS: 14 16:02:25 -51.769618 2.286114
BFGS: 15 16:02:25 -51.777388 2.617893
BFGS: 16 16:02:26 -51.785325 2.902586
BFGS: 17 16:02:26 -51.793377 3.157173
BFGS: 18 16:02:26 -51.801501 3.390333
BFGS: 19 16:02:26 -51.809671 3.605967
BFGS: 20 16:02:26 -51.817869 3.805951
BFGS: 21 16:02:26 -51.826077 3.991450
BFGS: 22 16:02:26 -51.834275 4.163330
BFGS: 23 16:02:26 -51.842437 4.322306
BFGS: 24 16:02:26 -51.850535 4.468992
BFGS: 25 16:02:26 -51.858536 4.603933
BFGS: 26 16:02:27 -51.866404 4.727623
BFGS: 27 16:02:27 -51.874097 4.840510
BFGS: 28 16:02:27 -51.881570 4.943002
BFGS: 29 16:02:27 -51.888771 5.035469
BFGS: 30 16:02:27 -51.895649 5.118235
BFGS: 31 16:02:27 -51.902148 5.191566
BFGS: 32 16:02:28 -51.908211 5.255647
BFGS: 33 16:02:28 -51.913786 5.310528
BFGS: 34 16:02:28 -51.918829 5.356028
BFGS: 35 16:02:28 -51.923321 5.391526
BFGS: 36 16:02:28 -51.927289 5.415509
BFGS: 37 16:02:28 -51.930869 5.424481
BFGS: 38 16:02:28 -51.934414 5.410149
BFGS: 39 16:02:29 -51.938695 5.352172
BFGS: 40 16:02:29 -51.945038 5.199711
BFGS: 41 16:02:29 -51.955360 4.811452
BFGS: 42 16:02:29 -51.972699 3.628555
BFGS: 43 16:02:29 -51.989748 0.323748
BFGS: 44 16:02:29 -51.995349 0.086065
BFGS: 45 16:02:30 -51.998553 0.042717
BFGS: 46 16:02:30 -51.999702 0.005688
BFGS: 47 16:02:30 -51.999716 0.000991
BFGS: 48 16:02:30 -51.999716 0.000650
BFGS: 49 16:02:30 -51.999716 0.000304
BFGS: 50 16:02:30 -51.999716 0.000043
BFGS: 51 16:02:30 -51.999716 0.000005
BFGS: 52 16:02:30 -51.999716 0.000001
BFGS: 53 16:02:30 -51.999716 0.000000
BFGS: 54 16:02:30 -51.999716 0.000000
Minimization converged after 54 steps.
Maximum force component: 2.6707186826284843e-10 eV/Angstrom
Maximum stress component: 1.6110082517122783e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 3.33305764e-01]
[0.00000000e+00 1.00000000e+00 6.66694236e-01]
[6.66666667e-01 3.33333333e-01 6.66639098e-01]
[6.66666667e-01 3.33333333e-01 2.75690949e-05]
[3.33333333e-01 6.66666667e-01 9.99972431e-01]
[3.33333333e-01 6.66666667e-01 3.33360902e-01]]
cellpar = Cell([[2.500786846111656, -1.0846628309528298e-17, -3.19865672198207e-16], [-1.250393423055828, 2.1657449381826614, -2.9292861363624817e-15], [-1.974487460458824e-15, -1.7587946501956973e-14, 9.478006715122959]])
forces = [[ 5.56386564e-26 4.95592932e-25 -2.67071868e-10]
[-5.56389852e-26 -4.95594261e-25 2.67071868e-10]
[ 5.56376700e-26 4.95596539e-25 -2.67071868e-10]
[-5.56389852e-26 -4.95594261e-25 2.67071868e-10]
[ 5.56386564e-26 4.95593501e-25 -2.67071868e-10]
[-5.56389852e-26 -4.95594261e-25 2.67071868e-10]]
stress = [ 6.83944280e-12 6.83944280e-12 -1.61100825e-11 -2.03623513e-26
1.68139544e-26 -2.15025024e-27]
energy per atom = -8.558383333433342
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0