element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755']
model name:
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.         0.91444432 0.25      ]
 [0.         0.64244755 0.25      ]]
spacegroup =  63
cell =  [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:38:11      -39.556865         0.935465
BFGS:    1 14:38:11      -39.609095         0.816345
BFGS:    2 14:38:11      -39.751173         0.360292
BFGS:    3 14:38:11      -39.805856         0.308001
BFGS:    4 14:38:11      -39.811957         0.299287
BFGS:    5 14:38:11      -39.831448         0.233311
BFGS:    6 14:38:11      -39.834015         0.222707
BFGS:    7 14:38:11      -39.844112         0.214973
BFGS:    8 14:38:11      -39.856508         0.265379
BFGS:    9 14:38:11      -39.869673         0.278861
BFGS:   10 14:38:11      -39.883223         0.268200
BFGS:   11 14:38:11      -39.896395         0.238667
BFGS:   12 14:38:11      -39.908377         0.197509
BFGS:   13 14:38:11      -39.918401         0.254021
BFGS:   14 14:38:11      -39.925852         0.304452
BFGS:   15 14:38:11      -39.930670         0.337643
BFGS:   16 14:38:11      -39.933592         0.321320
BFGS:   17 14:38:11      -39.942949         0.214462
BFGS:   18 14:38:11      -39.949412         0.133793
BFGS:   19 14:38:11      -39.954379         0.141449
BFGS:   20 14:38:11      -39.956367         0.155433
BFGS:   21 14:38:11      -39.957293         0.147878
BFGS:   22 14:38:11      -39.958174         0.129381
BFGS:   23 14:38:11      -39.959771         0.087706
BFGS:   24 14:38:11      -39.961659         0.051962
BFGS:   25 14:38:11      -39.962839         0.025111
BFGS:   26 14:38:11      -39.963113         0.006596
BFGS:   27 14:38:11      -39.963132         0.001181
BFGS:   28 14:38:11      -39.963132         0.000070
BFGS:   29 14:38:11      -39.963132         0.000003
BFGS:   30 14:38:11      -39.963132         0.000000
BFGS:   31 14:38:11      -39.963132         0.000000
BFGS:   32 14:38:11      -39.963132         0.000000
Minimization converged after 32 steps.
Maximum force component: 6.418427614483109e-10 eV/Angstrom
Maximum stress component: 1.765256182607834e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 9.25913490e-01 2.50000000e-01]
 [0.00000000e+00 7.40865102e-02 7.50000000e-01]
 [5.00000000e-01 4.25913490e-01 2.50000000e-01]
 [5.00000000e-01 5.74086510e-01 7.50000000e-01]
 [0.00000000e+00 6.47395522e-01 2.50000000e-01]
 [3.47946310e-36 3.52604478e-01 7.50000000e-01]
 [5.00000000e-01 1.47395522e-01 2.50000000e-01]
 [5.00000000e-01 8.52604478e-01 7.50000000e-01]]
cellpar =  Cell([[3.274002217299549, 6.357322520894692e-37, 0.0], [-7.907112425699515e-36, 9.313334625191214, 0.0], [0.0, 0.0, 3.726180111910702]])
forces =  [[ 1.00887983e-32 -6.41842761e-10 -3.67429727e-31]
 [-1.00887983e-32  6.41842761e-10  3.67429727e-31]
 [ 3.15274945e-33 -6.41842761e-10 -3.67429727e-31]
 [-5.04439913e-33  6.41842761e-10  3.67429727e-31]
 [ 2.01775965e-32  3.29218131e-10  1.83714864e-31]
 [ 2.39608959e-32 -3.29218131e-10 -1.83714864e-31]
 [ 1.38720976e-32  3.29218131e-10  0.00000000e+00]
 [ 2.01775965e-32 -3.29218131e-10  0.00000000e+00]]
stress =  [ 1.76525618e-10 -1.61531176e-10 -7.43181443e-11  0.00000000e+00
  0.00000000e+00  2.02118603e-34]
energy per atom =  -4.995391551654306
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0