element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:26:43      -67.623259         8.070400
BFGS:    1 16:26:43      -68.816616         7.838986
BFGS:    2 16:26:43      -70.000561         8.256695
BFGS:    3 16:26:43      -70.378668         4.697754
BFGS:    4 16:26:43      -70.599665         0.390348
BFGS:    5 16:26:44      -70.598786         0.749693
BFGS:    6 16:26:44      -70.599997         0.001940
BFGS:    7 16:26:44      -70.599997         0.000007
BFGS:    8 16:26:44      -70.599997         0.000000
Minimization converged after 8 steps.
Maximum force component: 1.8620034696665735e-29 eV/Angstrom
Maximum stress component: 1.8452726936413708e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 1.09543483e-33 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.631338178384427, -2.2637402972903432e-33, -1.9492957187941455e-33], [-1.1056462946333704e-33, 3.631338178384427, -4.4617330271802325e-18], [1.1072204031957391e-33, -4.461733027180235e-18, 3.631338178384427]])
forces =  [[ 1.43231036e-30  1.55166956e-29 -4.11789229e-30]
 [-3.93885349e-30 -8.47450297e-30 -2.14846554e-30]
 [ 4.17757189e-30 -1.49198996e-30 -1.49198996e-30]
 [-6.08731904e-30 -1.74264427e-29 -3.34205751e-30]
 [-9.54873574e-31  1.57554140e-29 -9.54873574e-31]
 [-1.90974715e-30 -1.86200347e-29  2.38718394e-30]
 [ 2.86462072e-30 -2.86462072e-30 -8.59386217e-30]
 [ 4.77436787e-31 -3.10333912e-30  2.86462072e-30]]
stress =  [-1.84527269e-11 -1.84527269e-11 -1.84527269e-11  6.54707583e-28
  2.61608691e-60 -2.29633743e-61]
energy per atom =  -8.722108152150438
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0