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_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== 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 15:42:35 -132.444920 8.256872
BFGS: 1 15:42:35 -133.938994 8.297946
BFGS: 2 15:42:36 -135.188551 8.717479
BFGS: 3 15:42:36 -136.731681 3.371083
BFGS: 4 15:42:36 -137.143150 1.189291
BFGS: 5 15:42:36 -137.616825 2.790789
BFGS: 6 15:42:36 -137.375438 6.079133
BFGS: 7 15:42:36 -138.108477 2.164044
BFGS: 8 15:42:36 -138.135003 1.643182
BFGS: 9 15:42:36 -138.149774 1.891246
BFGS: 10 15:42:36 -138.167434 0.794875
BFGS: 11 15:42:36 -138.175243 0.470808
BFGS: 12 15:42:36 -138.181920 0.297961
BFGS: 13 15:42:37 -138.196126 0.356778
BFGS: 14 15:42:37 -138.200002 0.325085
BFGS: 15 15:42:37 -138.202488 0.290873
BFGS: 16 15:42:37 -138.205653 0.312385
BFGS: 17 15:42:37 -138.211482 0.312394
BFGS: 18 15:42:37 -138.216056 0.203316
BFGS: 19 15:42:37 -138.217693 0.069614
BFGS: 20 15:42:37 -138.217920 0.013468
BFGS: 21 15:42:37 -138.217930 0.010874
BFGS: 22 15:42:37 -138.217933 0.011489
BFGS: 23 15:42:37 -138.217947 0.011675
BFGS: 24 15:42:37 -138.217965 0.009675
BFGS: 25 15:42:37 -138.217984 0.006379
BFGS: 26 15:42:38 -138.217991 0.002450
BFGS: 27 15:42:38 -138.217991 0.000343
BFGS: 28 15:42:38 -138.217992 0.000034
BFGS: 29 15:42:38 -138.217992 0.000003
BFGS: 30 15:42:38 -138.217992 0.000000
BFGS: 31 15:42:38 -138.217992 0.000000
BFGS: 32 15:42:38 -138.217992 0.000000
Minimization converged after 32 steps.
Maximum force component: 5.563657512610532e-09 eV/Angstrom
Maximum stress component: 8.13917677153917e-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 = [[1.83933017e-01 1.67311143e-01 1.18278378e-36]
[8.16066983e-01 8.32688857e-01 1.37290623e-35]
[8.16066983e-01 1.67311143e-01 0.00000000e+00]
[1.83933017e-01 8.32688857e-01 9.21444634e-36]
[6.83933017e-01 6.67311143e-01 2.78075021e-36]
[3.16066983e-01 3.32688857e-01 1.52637855e-35]
[3.16066983e-01 6.67311143e-01 0.00000000e+00]
[6.83933017e-01 3.32688857e-01 5.64829627e-36]
[1.86688820e-01 4.10933933e-01 5.00000000e-01]
[8.13311180e-01 5.89066067e-01 5.00000000e-01]
[8.13311180e-01 4.10933933e-01 5.00000000e-01]
[1.86688820e-01 5.89066067e-01 5.00000000e-01]
[6.86688820e-01 9.10933933e-01 5.00000000e-01]
[3.13311180e-01 8.90660672e-02 5.00000000e-01]
[3.13311180e-01 9.10933933e-01 5.00000000e-01]
[6.86688820e-01 8.90660672e-02 5.00000000e-01]]
cellpar = Cell([[4.270797954782777, -2.6223090131674657e-36, 0.0], [-8.994414256654383e-35, 8.913180589948674, 0.0], [0.0, 0.0, 2.586393409847531]])
forces = [[-3.34319019e-09 5.56365751e-09 0.00000000e+00]
[ 3.34319019e-09 -5.56365751e-09 0.00000000e+00]
[ 3.34319019e-09 5.56365751e-09 0.00000000e+00]
[-3.34319019e-09 -5.56365751e-09 0.00000000e+00]
[-3.34319019e-09 5.56365751e-09 0.00000000e+00]
[ 3.34319019e-09 -5.56365751e-09 0.00000000e+00]
[ 3.34319019e-09 5.56365751e-09 0.00000000e+00]
[-3.34319019e-09 -5.56365751e-09 0.00000000e+00]
[ 2.98934015e-09 -4.52320930e-09 0.00000000e+00]
[-2.98934015e-09 4.52320930e-09 0.00000000e+00]
[-2.98934015e-09 -4.52320930e-09 0.00000000e+00]
[ 2.98934015e-09 4.52320930e-09 0.00000000e+00]
[ 2.98934015e-09 -4.52320930e-09 0.00000000e+00]
[-2.98934015e-09 4.52320930e-09 0.00000000e+00]
[-2.98934015e-09 -4.52320930e-09 0.00000000e+00]
[ 2.98934015e-09 4.52320930e-09 0.00000000e+00]]
stress = [-5.85393297e-10 -7.19056316e-10 -8.13917677e-10 0.00000000e+00
0.00000000e+00 1.03616449e-32]
energy per atom = -8.535733022085358
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0