element(s):
['O', 'V']
AFLOW prototype label:
A2B_oP6_58_g_a
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5082', '1.0011978', '0.67084424', '0.29745386', '0.69881881']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.29745386 0.69881881 0.        ]
 [0.         0.         0.        ]]
spacegroup =  58
cell =  [[4.5082, 0, 0], [0, 4.5136, 0], [0, 0, 3.0243]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 19:02:17      -38.475450        2.0199
BFGS:    1 19:02:17      -38.654411        1.8729
BFGS:    2 19:02:17      -38.879152        0.9365
BFGS:    3 19:02:17      -38.880283        2.7609
BFGS:    4 19:02:17      -38.938667        1.0964
BFGS:    5 19:02:17      -38.966959        0.7855
BFGS:    6 19:02:17      -39.020337        0.5259
BFGS:    7 19:02:17      -39.064202        0.5653
BFGS:    8 19:02:17      -39.096673        0.4874
BFGS:    9 19:02:17      -39.118872        0.3580
BFGS:   10 19:02:17      -39.131129        0.2246
BFGS:   11 19:02:17      -39.134524        0.1275
BFGS:   12 19:02:17      -39.135983        0.0275
BFGS:   13 19:02:17      -39.136023        0.0048
BFGS:   14 19:02:17      -39.136024        0.0047
BFGS:   15 19:02:17      -39.136025        0.0047
BFGS:   16 19:02:17      -39.136028        0.0114
BFGS:   17 19:02:17      -39.136037        0.0180
BFGS:   18 19:02:17      -39.136052        0.0187
BFGS:   19 19:02:17      -39.136067        0.0114
BFGS:   20 19:02:17      -39.136074        0.0044
BFGS:   21 19:02:17      -39.136076        0.0037
BFGS:   22 19:02:17      -39.136079        0.0053
BFGS:   23 19:02:17      -39.136083        0.0074
BFGS:   24 19:02:17      -39.136088        0.0095
BFGS:   25 19:02:17      -39.136094        0.0111
BFGS:   26 19:02:17      -39.136096        0.0078
BFGS:   27 19:02:17      -39.136093        0.0025
BFGS:   28 19:02:17      -39.136092        0.0003
BFGS:   29 19:02:17      -39.136092        0.0000
BFGS:   30 19:02:17      -39.136092        0.0000
BFGS:   31 19:02:17      -39.136092        0.0000
BFGS:   32 19:02:17      -39.136092        0.0000
BFGS:   33 19:02:17      -39.136092        0.0000
BFGS:   34 19:02:18      -39.136092        0.0000
BFGS:   35 19:02:18      -39.136092        0.0000
BFGS:   36 19:02:18      -39.136092        0.0000
BFGS:   37 19:02:18      -39.136092        0.0000
BFGS:   38 19:02:18      -39.136092        0.0000
BFGS:   39 19:02:18      -39.136092        0.0000
Minimization converged after 39 steps.
Maximum force component: 9.799510288175751e-11 eV/Angstrom
Maximum stress component: 1.8811554251044178e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V']
basis =  [[0.31199603 0.68799652 0.        ]
 [0.68800397 0.31200348 0.        ]
 [0.18800397 0.18799652 0.5       ]
 [0.81199603 0.81200348 0.5       ]
 [0.         0.         0.        ]
 [0.5        0.5        0.5       ]]
cellpar =  Cell([[4.315481188073839, -3.10681804589409e-36, 0.0], [3.557561653392806e-36, 4.315508614616219, 0.0], [0.0, 0.0, 3.1475635045836228]])
forces =  [[ 9.79951029e-11 -8.76161364e-11  0.00000000e+00]
 [-9.79951029e-11  8.76161364e-11  0.00000000e+00]
 [-9.79951029e-11 -8.76161364e-11  0.00000000e+00]
 [ 9.79951029e-11  8.76161364e-11  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.88115543e-11  9.86143088e-13 -1.85297582e-11  0.00000000e+00
  0.00000000e+00 -1.46946653e-47]
energy per atom =  -6.451294212748084
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oP6_58_g_a, while relaxed is A2B_tP6_136_f_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.