element(s):
['O']
AFLOW prototype label:
A_oC12_63_cg
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155']
model name:
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O']
representative atom coordinates =  [[0.         0.81430905 0.25      ]
 [0.38555224 0.48918155 0.25      ]]
spacegroup =  63
cell =  [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:36:41        7.050854         4.668102
BFGS:    1 16:36:41        5.707742         2.934045
BFGS:    2 16:36:41        4.498666         4.160531
BFGS:    3 16:36:41        3.098853         4.190085
BFGS:    4 16:36:41        1.705114         4.150158
BFGS:    5 16:36:41        0.332285         4.106288
BFGS:    6 16:36:41       -1.281773         7.198185
BFGS:    7 16:36:41       -3.445020         4.075821
BFGS:    8 16:36:42       -5.114308         6.402592
BFGS:    9 16:36:42       -7.261742         6.325755
BFGS:   10 16:36:42       -9.232099         6.227291
BFGS:   11 16:36:42      -11.061115         6.114022
BFGS:   12 16:36:42      -12.784782         6.003173
BFGS:   13 16:36:42      -14.429024         5.884555
BFGS:   14 16:36:42      -16.012466         5.759372
BFGS:   15 16:36:42      -17.550567         5.628532
BFGS:   16 16:36:42      -19.056689         5.492697
BFGS:   17 16:36:42      -20.542551         5.352326
BFGS:   18 16:36:42      -22.017845         5.211187
BFGS:   19 16:36:42      -23.494168         5.077636
BFGS:   20 16:36:42      -24.981944         4.941878
BFGS:   21 16:36:42      -26.491693         4.803904
BFGS:   22 16:36:42      -28.034206         4.663537
BFGS:   23 16:36:42      -29.617723         4.520287
BFGS:   24 16:36:42      -31.302176         4.375910
BFGS:   25 16:36:42      -33.135584         4.230281
BFGS:   26 16:36:43      -35.000693         4.095792
BFGS:   27 16:36:43      -36.836471         3.977018
BFGS:   28 16:36:43      -38.645497         3.981750
BFGS:   29 16:36:43      -40.441420         3.975836
BFGS:   30 16:36:43      -42.208268         3.837196
BFGS:   31 16:36:43      -41.527174         3.813860
BFGS:   32 16:36:43      -42.133058         3.643022
BFGS:   33 16:36:43      -42.750032         4.271184
BFGS:   34 16:36:43      -43.157914         4.232016
BFGS:   35 16:36:43      -43.467123         3.629356
BFGS:   36 16:36:43      -43.758562         3.897037
BFGS:   37 16:36:43      -44.027170         3.969709
BFGS:   38 16:36:43      -44.278552         3.949092
BFGS:   39 16:36:43      -44.452121         3.834982
BFGS:   40 16:36:43      -44.625559         3.885564
BFGS:   41 16:36:43      -44.794802         3.607660
BFGS:   42 16:36:44      -44.955635         3.639401
BFGS:   43 16:36:44      -45.108877         3.664959
BFGS:   44 16:36:44      -45.254985         3.690543
BFGS:   45 16:36:44      -45.394290         3.717429
BFGS:   46 16:36:44      -45.527115         3.745467
BFGS:   47 16:36:44      -45.650003         3.827284
BFGS:   48 16:36:44      -45.755481         3.999558
BFGS:   49 16:36:44      -45.852482         4.217363
Minimization stalled after 50 steps.
Maximum force component: 3.669662285744986 eV/Angstrom
Maximum stress component: 0.0380051999288 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 8.88424261e-01 2.50000000e-01]
 [0.00000000e+00 1.11575739e-01 7.50000000e-01]
 [5.00000000e-01 3.88424261e-01 2.50000000e-01]
 [5.00000000e-01 6.11575739e-01 7.50000000e-01]
 [5.00000324e-01 3.88479333e-01 2.50000000e-01]
 [4.99999676e-01 6.11520667e-01 7.50000000e-01]
 [4.99999676e-01 3.88479333e-01 2.50000000e-01]
 [5.00000324e-01 6.11520667e-01 7.50000000e-01]
 [3.24119466e-07 8.88479333e-01 2.50000000e-01]
 [9.99999676e-01 1.11520667e-01 7.50000000e-01]
 [9.99999676e-01 8.88479333e-01 2.50000000e-01]
 [3.24119466e-07 1.11520667e-01 7.50000000e-01]]
cellpar =  Cell([[9.694137239649, -1.6905484869013523e-36, 0.0], [-1.4591704069758198e-35, 4.3717662102021775, 0.0], [0.0, 0.0, 8.459900852750886]])
forces =  [[-1.22482822e-35  3.66966229e+00 -2.08552658e-31]
 [ 1.22482822e-35 -3.66966229e+00  2.08552658e-31]
 [-1.22482822e-35  3.66966229e+00 -2.08552658e-31]
 [ 1.22482822e-35 -3.66966229e+00  2.08552658e-31]
 [-2.64404433e+00 -1.91634607e+00  0.00000000e+00]
 [ 2.64404433e+00  1.91634607e+00  0.00000000e+00]
 [ 2.64404433e+00 -1.91634607e+00  0.00000000e+00]
 [-2.64404433e+00  1.91634607e+00  0.00000000e+00]
 [-2.64404433e+00 -1.91634607e+00 -1.04276329e-31]
 [ 2.64404433e+00  1.91634607e+00  1.04276329e-31]
 [ 2.64404433e+00 -1.91634607e+00  0.00000000e+00]
 [-2.64404433e+00  1.91634607e+00  0.00000000e+00]]
stress =  [-2.37743065e-02 -3.80051999e-02 -3.75278410e-02  0.00000000e+00
  0.00000000e+00 -5.35537340e-38]
energy per atom =  -3.821040133689967
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.