element(s):
['O', 'V']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.2364']
Parameter values for parameter set 1:
['4.4576']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.2364, 0, 0], [0, 4.2364, 0], [0, 0, 4.2364]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:14:39      -52.889381         0.382594
BFGS:    1 11:14:39      -52.895738         0.369709
BFGS:    2 11:14:39      -52.944109         0.251318
BFGS:    3 11:14:39      -52.974741         0.131922
BFGS:    4 11:14:39      -52.987489         0.011444
BFGS:    5 11:14:39      -52.987764         0.000057
BFGS:    6 11:14:39      -52.987763         0.000000
BFGS:    7 11:14:39      -52.987763         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1159838763276134e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V', 'V', 'V']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.64811783e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.71123142e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 3.71123142e-34]
 [2.47217674e-49 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.151570680169284, -1.720384095521615e-32, 2.9209610385147297e-32], [-1.0998683108747326e-32, 4.151570680169284, 1.44099375930261e-17], [-6.0070690036487974e-33, 1.440993759302614e-17, 4.151570680169284]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.11598388e-13  1.11598388e-13  1.11598388e-13  3.14816695e-29
 -7.15147438e-34 -2.01372382e-49]
energy per atom =  -6.569929641117765
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.4576, 0, 0], [0, 4.4576, 0], [0, 0, 4.4576]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:14:41      -51.812720         1.336712
BFGS:    1 11:14:41      -51.888748         1.299603
BFGS:    2 11:14:41      -52.077519         1.198034
BFGS:    3 11:14:41      -52.250640         1.090218
BFGS:    4 11:14:41      -52.407183         0.976237
BFGS:    5 11:14:41      -52.546236         0.856369
BFGS:    6 11:14:41      -52.667008         0.731954
BFGS:    7 11:14:41      -52.768934         0.604453
BFGS:    8 11:14:41      -52.851657         0.475165
BFGS:    9 11:14:41      -52.914983         0.344781
BFGS:   10 11:14:41      -52.958764         0.213290
BFGS:   11 11:14:41      -52.982840         0.080587
BFGS:   12 11:14:42      -52.987773         0.000624
BFGS:   13 11:14:42      -52.987763         0.000002
BFGS:   14 11:14:42      -52.987763         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.015169730210045e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V', 'V', 'V']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.59247132e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.56684713e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.85561571e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [6.59247132e-49 5.00000000e-01 1.85561571e-34]
 [1.64811783e-49 4.63903928e-34 5.00000000e-01]]
cellpar =  Cell([[4.151570680177476, -1.7382188721245683e-32, -4.3601822179728184e-33], [-2.816408045145085e-32, 4.151570680177476, 4.206939864602428e-18], [-7.322600439608492e-33, 4.206939864602437e-18, 4.151570680177476]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.01516973e-12  4.01516973e-12  4.01516973e-12 -5.12280238e-29
 -2.38382479e-34 -6.06852664e-51]
energy per atom =  -6.569929641117411
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0