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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 15:02:13 -44.582943 1.294661
BFGS: 1 15:02:13 -44.627672 1.114112
BFGS: 2 15:02:13 -44.713948 0.593020
BFGS: 3 15:02:13 -44.745741 0.109926
BFGS: 4 15:02:13 -44.745977 0.110109
BFGS: 5 15:02:13 -44.746487 0.110527
BFGS: 6 15:02:13 -44.748119 0.114754
BFGS: 7 15:02:13 -44.751497 0.202700
BFGS: 8 15:02:13 -44.755169 0.259199
BFGS: 9 15:02:13 -44.759177 0.301204
BFGS: 10 15:02:13 -44.763432 0.335633
BFGS: 11 15:02:13 -44.767860 0.365644
BFGS: 12 15:02:13 -44.772411 0.392833
BFGS: 13 15:02:13 -44.777052 0.417975
BFGS: 14 15:02:13 -44.781759 0.441437
BFGS: 15 15:02:13 -44.786513 0.463387
BFGS: 16 15:02:13 -44.791294 0.483877
BFGS: 17 15:02:14 -44.796082 0.502879
BFGS: 18 15:02:14 -44.800854 0.520297
BFGS: 19 15:02:14 -44.805586 0.535966
BFGS: 20 15:02:14 -44.810252 0.549650
BFGS: 21 15:02:14 -44.814824 0.561029
BFGS: 22 15:02:14 -44.819282 0.569624
BFGS: 23 15:02:14 -44.823602 0.574836
BFGS: 24 15:02:14 -44.827770 0.575701
BFGS: 25 15:02:14 -44.831792 0.570770
BFGS: 26 15:02:14 -44.835717 0.557709
BFGS: 27 15:02:14 -44.839661 0.532552
BFGS: 28 15:02:14 -44.843908 0.487426
BFGS: 29 15:02:14 -44.849074 0.403369
BFGS: 30 15:02:14 -44.856325 0.215520
BFGS: 31 15:02:14 -44.860830 0.069909
BFGS: 32 15:02:14 -44.862544 0.012913
BFGS: 33 15:02:14 -44.862685 0.005361
BFGS: 34 15:02:14 -44.862694 0.001705
BFGS: 35 15:02:14 -44.862694 0.001491
BFGS: 36 15:02:15 -44.862695 0.000877
BFGS: 37 15:02:15 -44.862695 0.000766
BFGS: 38 15:02:15 -44.862695 0.000245
BFGS: 39 15:02:15 -44.862695 0.000028
BFGS: 40 15:02:15 -44.862695 0.000002
BFGS: 41 15:02:15 -44.862695 0.000000
BFGS: 42 15:02:15 -44.862695 0.000000
Minimization converged after 42 steps.
Maximum force component: 4.0338929408172844e-11 eV/Angstrom
Maximum stress component: 2.547652857319808e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.75021535e-30 4.52149772e-30 3.33247149e-01]
[0.00000000e+00 1.00000000e+00 6.66752851e-01]
[6.66666667e-01 3.33333333e-01 6.66580483e-01]
[6.66666667e-01 3.33333333e-01 8.61838873e-05]
[3.33333333e-01 6.66666667e-01 9.99913816e-01]
[3.33333333e-01 6.66666667e-01 3.33419517e-01]]
cellpar = Cell([[2.4175125185635276, -1.7841544488456012e-18, -5.726667797578891e-16], [-1.2087562592817638, 2.0936272550429167, -2.2843974795872446e-15], [-3.105270041416651e-15, -1.5692447177434194e-14, 10.073427743518435]])
forces = [[ 1.24331123e-26 6.28409643e-26 -4.03389294e-11]
[-1.24339599e-26 -6.28409643e-26 4.03389294e-11]
[ 1.24331123e-26 6.28409643e-26 -4.03389294e-11]
[-1.24336420e-26 -6.28411478e-26 4.03389294e-11]
[ 1.24329004e-26 6.28409643e-26 -4.03389294e-11]
[-1.24337480e-26 -6.28409643e-26 4.03389294e-11]]
stress = [ 2.54765286e-10 2.54765286e-10 -4.61993200e-11 3.40147522e-25
6.75910198e-26 6.97399759e-25]
energy per atom = -7.477115872793418
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0