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 16:16:54      -77.256382       30.2430
BFGS:    1 16:16:54      -81.423308       24.1034
BFGS:    2 16:16:54      -85.666592       18.3271
BFGS:    3 16:16:54      -88.695561       14.4290
BFGS:    4 16:16:54      -90.771047       11.9124
BFGS:    5 16:16:54      -92.256018        9.9430
BFGS:    6 16:16:54      -93.320695        8.5873
BFGS:    7 16:16:54      -94.082859        7.3566
BFGS:    8 16:16:54      -94.670411        6.1970
BFGS:    9 16:16:54      -95.131846        5.0401
BFGS:   10 16:16:54      -95.486456        3.8693
BFGS:   11 16:16:54      -95.740526        2.6692
BFGS:   12 16:16:54      -95.893688        1.4065
BFGS:   13 16:16:54      -95.937718        0.4812
BFGS:   14 16:16:54      -95.946482        0.4886
BFGS:   15 16:16:54      -95.958897        0.3196
BFGS:   16 16:16:54      -95.961785        0.1185
BFGS:   17 16:16:54      -95.962243        0.0290
BFGS:   18 16:16:54      -95.962257        0.0232
BFGS:   19 16:16:54      -95.962264        0.0167
BFGS:   20 16:16:54      -95.962272        0.0111
BFGS:   21 16:16:54      -95.962275        0.0043
BFGS:   22 16:16:54      -95.962276        0.0005
BFGS:   23 16:16:55      -95.962276        0.0001
BFGS:   24 16:16:55      -95.962276        0.0000
BFGS:   25 16:16:55      -95.962276        0.0000
BFGS:   26 16:16:55      -95.962276        0.0000
BFGS:   27 16:16:55      -95.962276        0.0000
BFGS:   28 16:16:55      -95.962276        0.0000
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