element(s):
['O', 'V']
AFLOW prototype label:
A2B_tP6_136_f_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5143', '0.67108965', '0.29912182']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.29912182 0.29912182 0.        ]
 [0.         0.         0.        ]]
spacegroup =  136
cell =  [[4.5143, 0, 0], [0, 4.5143, 0], [0, 0, 3.0295]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:23      -38.440308         2.035418
BFGS:    1 16:28:23      -38.625191         1.913182
BFGS:    2 16:28:23      -38.868707         1.139416
BFGS:    3 16:28:23      -38.883791         2.698484
BFGS:    4 16:28:23      -38.939929         0.945215
BFGS:    5 16:28:23      -38.964255         0.770710
BFGS:    6 16:28:23      -39.020858         0.527484
BFGS:    7 16:28:23      -39.066516         0.458047
BFGS:    8 16:28:23      -39.099080         0.364534
BFGS:    9 16:28:23      -39.120426         0.264749
BFGS:   10 16:28:23      -39.131663         0.219610
BFGS:   11 16:28:23      -39.134669         0.123784
BFGS:   12 16:28:23      -39.136045         0.010136
BFGS:   13 16:28:23      -39.136086         0.005201
BFGS:   14 16:28:23      -39.136090         0.001493
BFGS:   15 16:28:24      -39.136091         0.000230
BFGS:   16 16:28:24      -39.136092         0.000007
BFGS:   17 16:28:24      -39.136092         0.000000
BFGS:   18 16:28:24      -39.136092         0.000000
BFGS:   19 16:28:24      -39.136092         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.5556562937550031e-09 eV/Angstrom
Maximum stress component: 9.714185874716976e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V']
basis =  [[3.11999754e-01 3.11999754e-01 1.10138331e-33]
 [6.88000246e-01 6.88000246e-01 1.46851108e-33]
 [1.88000246e-01 8.11999754e-01 5.00000000e-01]
 [8.11999754e-01 1.88000246e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.31549490700218, 7.824953903304806e-37, 3.991477374806001e-33], [-5.76800736170894e-36, 4.315494907002184, -7.912572096622889e-18], [-1.9720348147249458e-32, -5.589788810164324e-18, 3.147563498561832]])
forces =  [[ 1.55565629e-09  1.55565629e-09 -2.89206409e-27]
 [-1.55565629e-09 -1.55565629e-09  2.93179193e-27]
 [-1.55565629e-09  1.55565629e-09 -2.89206409e-27]
 [ 1.55565629e-09 -1.55565629e-09  2.93179193e-27]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-8.00617048e-11 -8.00617048e-11  9.71418587e-11  4.30431095e-27
 -2.90379083e-32 -2.95773616e-48]
energy per atom =  -6.451294213666144
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0