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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 12:01:32      -77.256382        30.242978
BFGS:    1 12:01:32      -81.423308        24.103374
BFGS:    2 12:01:32      -85.666592        18.327126
BFGS:    3 12:01:32      -88.695561        14.429048
BFGS:    4 12:01:32      -90.771047        11.912405
BFGS:    5 12:01:32      -92.256018         9.942991
BFGS:    6 12:01:32      -93.320695         8.587312
BFGS:    7 12:01:32      -94.082859         7.356569
BFGS:    8 12:01:32      -94.670411         6.196987
BFGS:    9 12:01:32      -95.131846         5.040108
BFGS:   10 12:01:32      -95.486456         3.869293
BFGS:   11 12:01:33      -95.740526         2.669173
BFGS:   12 12:01:33      -95.893688         1.406498
BFGS:   13 12:01:33      -95.937718         0.481199
BFGS:   14 12:01:33      -95.946482         0.488638
BFGS:   15 12:01:33      -95.958897         0.319560
BFGS:   16 12:01:33      -95.961785         0.118528
BFGS:   17 12:01:33      -95.962243         0.029042
BFGS:   18 12:01:33      -95.962257         0.023241
BFGS:   19 12:01:33      -95.962264         0.016741
BFGS:   20 12:01:33      -95.962272         0.011080
BFGS:   21 12:01:33      -95.962275         0.004280
BFGS:   22 12:01:33      -95.962276         0.000531
BFGS:   23 12:01:33      -95.962276         0.000098
BFGS:   24 12:01:33      -95.962276         0.000009
BFGS:   25 12:01:33      -95.962276         0.000001
BFGS:   26 12:01:33      -95.962276         0.000000
BFGS:   27 12:01:33      -95.962276         0.000000
BFGS:   28 12:01:33      -95.962276         0.000000
Minimization converged after 28 steps.
Maximum force component: 5.011188721147213e-10 eV/Angstrom
Maximum stress component: 1.2253020856330724e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[9.40395369e-38 9.36737251e-01 2.50000000e-01]
 [7.49230712e-36 6.32627490e-02 7.50000000e-01]
 [5.00000000e-01 4.36737251e-01 2.50000000e-01]
 [5.00000000e-01 5.63262749e-01 7.50000000e-01]
 [7.52171744e-36 6.64613272e-01 2.50000000e-01]
 [0.00000000e+00 3.35386728e-01 7.50000000e-01]
 [5.00000000e-01 1.64613272e-01 2.50000000e-01]
 [5.00000000e-01 8.35386728e-01 7.50000000e-01]]
cellpar =  Cell([[2.999498147924063, -1.0571619851044013e-35, 0.0], [-1.0661010407392246e-35, 10.17739436802018, 0.0], [0.0, 0.0, 4.149553358105057]])
forces =  [[-1.47886677e-31  5.01118872e-10  0.00000000e+00]
 [ 1.47886677e-31 -5.01118872e-10  0.00000000e+00]
 [-1.47886677e-31  5.01118872e-10  8.18355105e-31]
 [ 1.47886677e-31 -5.01118872e-10 -8.18355105e-31]
 [ 2.95773353e-31 -1.35406755e-10  4.09177552e-31]
 [-1.41841101e-46  1.35406755e-10 -8.18355105e-31]
 [ 2.95773353e-31 -1.35406755e-10  0.00000000e+00]
 [-1.47886677e-31  1.35406755e-10 -4.09177552e-31]]
stress =  [-1.12133786e-10  1.29697262e-11 -1.22530209e-10  0.00000000e+00
  0.00000000e+00 -2.73873696e-46]
energy per atom =  -11.995284508614041
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0