element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9432', '0.34065029']
model name:
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ti']
representative atom coordinates =  [[0.34065029 0.34065029 0.34065029]
 [0.         0.         0.        ]]
spacegroup =  205
cell =  [[4.9432, 0, 0], [0, 4.9432, 0], [0, 0, 4.9432]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:04:18      -33.705352         3.424907
BFGS:    1 16:04:18      -34.801602         3.196374
BFGS:    2 16:04:18      -35.828408         2.965265
BFGS:    3 16:04:18      -36.754422         2.741192
BFGS:    4 16:04:18      -37.576762         2.544692
BFGS:    5 16:04:18      -38.325985         2.408936
BFGS:    6 16:04:18      -39.020139         2.270256
BFGS:    7 16:04:18      -39.664920         2.124465
BFGS:    8 16:04:18      -40.264902         1.969928
BFGS:    9 16:04:18      -40.822828         1.803326
BFGS:   10 16:04:18      -41.340134         1.625969
BFGS:   11 16:04:18      -41.818403         1.439867
BFGS:   12 16:04:18      -42.295041         1.595963
BFGS:   13 16:04:18      -42.913898         1.949512
BFGS:   14 16:04:18      -43.702128         2.288932
BFGS:   15 16:04:18      -44.663899         2.509736
BFGS:   16 16:04:18      -45.728033         2.552761
BFGS:   17 16:04:18      -46.799081         2.463552
BFGS:   18 16:04:18      -47.774188         2.250695
BFGS:   19 16:04:18      -48.564063         1.940958
BFGS:   20 16:04:18      -49.115705         1.578308
BFGS:   21 16:04:18      -49.497873         1.346694
BFGS:   22 16:04:18      -49.796970         1.067020
BFGS:   23 16:04:18      -50.012060         0.690408
BFGS:   24 16:04:18      -50.073872         0.163856
BFGS:   25 16:04:18      -50.077836         0.109631
BFGS:   26 16:04:18      -50.079490         0.100616
BFGS:   27 16:04:18      -50.080868         0.042146
BFGS:   28 16:04:18      -50.081067         0.007715
BFGS:   29 16:04:18      -50.081079         0.000811
BFGS:   30 16:04:18      -50.081079         0.000052
BFGS:   31 16:04:18      -50.081079         0.000003
BFGS:   32 16:04:18      -50.081079         0.000000
BFGS:   33 16:04:18      -50.081079         0.000000
Minimization converged after 33 steps.
Maximum force component: 1.7114576480551743e-10 eV/Angstrom
Maximum stress component: 6.4674859502076046e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[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]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [1.87775818e-53 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.448064612741777, 4.813481006151802e-37, 0.0], [-1.0193038981497828e-36, 4.448064612741777, 0.0], [0.0, 0.0, 4.448064612741777]])
forces =  [[ 1.71145765e-10  1.71145765e-10  1.71145765e-10]
 [-1.71145765e-10 -1.71145765e-10  1.71145765e-10]
 [-1.71145765e-10  1.71145765e-10 -1.71145765e-10]
 [ 1.71145765e-10 -1.71145765e-10 -1.71145765e-10]
 [-1.71145765e-10 -1.71145765e-10 -1.71145765e-10]
 [ 1.71145765e-10  1.71145765e-10 -1.71145765e-10]
 [ 1.71145765e-10 -1.71145765e-10  1.71145765e-10]
 [-1.71145765e-10  1.71145765e-10  1.71145765e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-6.46748595e-12 -6.46748595e-12 -6.46748595e-12  0.00000000e+00
  0.00000000e+00 -8.30647996e-34]
energy per atom =  -4.173423285720554
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_cP12_205_c_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.