element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 09:44:48 -111.485365 2.962037
BFGS: 1 09:44:48 -111.660585 1.976180
BFGS: 2 09:44:48 -111.740746 0.520354
BFGS: 3 09:44:48 -111.751592 0.486910
BFGS: 4 09:44:48 -111.788466 0.361741
BFGS: 5 09:44:49 -111.806584 0.317854
BFGS: 6 09:44:49 -111.818833 0.212497
BFGS: 7 09:44:49 -111.822464 0.122791
BFGS: 8 09:44:49 -111.823727 0.114882
BFGS: 9 09:44:49 -111.824836 0.101859
BFGS: 10 09:44:49 -111.826582 0.106191
BFGS: 11 09:44:49 -111.828119 0.085152
BFGS: 12 09:44:49 -111.828823 0.031985
BFGS: 13 09:44:49 -111.828973 0.028834
BFGS: 14 09:44:49 -111.829018 0.026914
BFGS: 15 09:44:49 -111.829065 0.023782
BFGS: 16 09:44:49 -111.829132 0.018276
BFGS: 17 09:44:49 -111.829226 0.021532
BFGS: 18 09:44:50 -111.829327 0.018871
BFGS: 19 09:44:50 -111.829386 0.011190
BFGS: 20 09:44:50 -111.829402 0.005992
BFGS: 21 09:44:50 -111.829405 0.005401
BFGS: 22 09:44:50 -111.829407 0.005191
BFGS: 23 09:44:50 -111.829410 0.004430
BFGS: 24 09:44:50 -111.829415 0.004307
BFGS: 25 09:44:50 -111.829419 0.002941
BFGS: 26 09:44:50 -111.829420 0.001007
BFGS: 27 09:44:50 -111.829421 0.000115
BFGS: 28 09:44:51 -111.829421 0.000009
BFGS: 29 09:44:51 -111.829421 0.000001
BFGS: 30 09:44:51 -111.829421 0.000000
BFGS: 31 09:44:51 -111.829421 0.000000
BFGS: 32 09:44:51 -111.829421 0.000000
Minimization converged after 32 steps.
Maximum force component: 2.0043949488076575e-09 eV/Angstrom
Maximum stress component: 2.1706447954645333e-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 = [[0.80378934 0.25 0.06102704]
[0.69621066 0.75 0.56102704]
[0.19621066 0.75 0.93897296]
[0.30378934 0.25 0.43897296]
[0.19123779 0.25 0.71090582]
[0.30876221 0.75 0.21090582]
[0.80876221 0.75 0.28909418]
[0.69123779 0.25 0.78909418]
[0.52100896 0.25 0.91481994]
[0.97899104 0.75 0.41481994]
[0.47899104 0.75 0.08518006]
[0.02100896 0.25 0.58518006]
[0.46466973 0.25 0.56705427]
[0.03533027 0.75 0.06705427]
[0.53533027 0.75 0.43294573]
[0.96466973 0.25 0.93294573]]
cellpar = Cell([[9.059583126798124, 5.556083139843767e-37, 0.0], [1.0198884041410915e-36, 2.5539545199214015, 0.0], [0.0, 0.0, 4.182161834105012]])
forces = [[ 3.38518363e-10 -5.03678719e-31 -1.04459890e-10]
[-3.38518363e-10 -5.03678719e-31 -1.04459890e-10]
[-3.38518363e-10 1.00735744e-30 1.04459890e-10]
[ 3.38518363e-10 -5.03678719e-31 1.04459890e-10]
[-1.77509213e-09 -1.00735744e-30 -1.32539649e-09]
[ 1.77509213e-09 1.00735744e-30 -1.32539649e-09]
[ 1.77509213e-09 -1.00735744e-30 1.32539649e-09]
[-1.77509213e-09 -1.00735744e-30 1.32539649e-09]
[ 4.40532884e-10 2.70171077e-47 -2.87431679e-10]
[-4.40532884e-10 -2.70171077e-47 -2.87431679e-10]
[-4.40532884e-10 -1.25919680e-31 2.87431679e-10]
[ 4.40532884e-10 2.70171077e-47 2.87431679e-10]
[ 1.53737751e-09 1.00735744e-30 2.00439495e-09]
[-1.53737751e-09 -5.03678719e-31 2.00439495e-09]
[-1.53737751e-09 -5.03678719e-31 -2.00439495e-09]
[ 1.53737751e-09 5.03678719e-31 -2.00439495e-09]]
stress = [ 8.94845892e-13 1.23469347e-10 -2.17064480e-10 0.00000000e+00
0.00000000e+00 3.56105287e-48]
energy per atom = -6.989338782331493
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0