element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  214
cell =  [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:20:52      -63.532851       12.7862
BFGS:    1 18:20:52      -65.082516        7.3219
BFGS:    2 18:20:52      -65.829760        3.0275
BFGS:    3 18:20:52      -66.042446        1.1375
BFGS:    4 18:20:52      -66.093276        0.5522
BFGS:    5 18:20:52      -66.119683        0.3154
BFGS:    6 18:20:52      -66.106753        0.8419
BFGS:    7 18:20:52      -66.124729        0.1302
BFGS:    8 18:20:52      -66.125392        0.0375
BFGS:    9 18:20:52      -66.125445        0.0041
BFGS:   10 18:20:52      -66.125446        0.0001
BFGS:   11 18:20:52      -66.125446        0.0000
BFGS:   12 18:20:52      -66.125446        0.0000
Minimization converged after 12 steps.
Maximum force component: 2.2197803328720073e-30 eV/Angstrom
Maximum stress component: 1.7893770574075473e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.875 0.375 0.125]
 [0.625 0.625 0.625]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]]
cellpar =  Cell([[4.220858807010028, 8.846723876175996e-33, -2.5472875989491243e-33], [6.22756735106685e-33, 4.220858807010028, 1.8059797946668846e-18], [4.592697174805487e-34, 1.8059797946668835e-18, 4.220858807010028]])
forces =  [[ 2.77472542e-31 -3.46840677e-31 -2.77472542e-31]
 [ 1.38736271e-30  1.80357152e-30  6.24313219e-31]
 [-8.32417625e-31 -4.33550846e-31 -5.54945083e-31]
 [-1.38736271e-30 -5.37603049e-31 -4.16208812e-31]
 [ 1.04052203e-30  1.66483525e-30  2.21978033e-30]
 [ 8.32417625e-31  1.38736271e-31  5.93611190e-50]
 [ 2.08104406e-30  2.15041220e-30  2.77472542e-31]
 [-1.10989017e-30 -1.10989017e-30  1.24862644e-30]]
stress =  [1.78937706e-12 1.78937706e-12 1.78937706e-12 6.66258088e-29
 3.68992499e-33 2.38634605e-49]
energy per atom =  -8.162789297321904
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0