element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oP4_51_e_f
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1599', '0.70806991', '1.0979591', '0.19117025', '0.73432722']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.25       0.         0.19117025]
 [0.25       0.5        0.73432722]]
spacegroup =  51
cell =  [[4.1599, 0, 0], [0, 2.9455, 0], [0, 0, 4.5674]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:33      -18.909238         1.265564
BFGS:    1 15:47:33      -18.982862         0.974049
BFGS:    2 15:47:33      -19.103626         0.518366
BFGS:    3 15:47:33      -19.125393         0.438538
BFGS:    4 15:47:33      -19.133064         0.412795
BFGS:    5 15:47:33      -19.155289         0.337155
BFGS:    6 15:47:33      -19.172155         0.287300
BFGS:    7 15:47:33      -19.178709         0.126355
BFGS:    8 15:47:33      -19.179871         0.099141
BFGS:    9 15:47:34      -19.180562         0.118796
BFGS:   10 15:47:34      -19.182208         0.138475
BFGS:   11 15:47:34      -19.184709         0.135552
BFGS:   12 15:47:34      -19.187677         0.139007
BFGS:   13 15:47:34      -19.189647         0.175074
BFGS:   14 15:47:34      -19.191030         0.173960
BFGS:   15 15:47:34      -19.193149         0.148311
BFGS:   16 15:47:34      -19.195864         0.130363
BFGS:   17 15:47:34      -19.198333         0.091331
BFGS:   18 15:47:34      -19.199719         0.095609
BFGS:   19 15:47:34      -19.200315         0.085475
BFGS:   20 15:47:34      -19.200750         0.075784
BFGS:   21 15:47:34      -19.201485         0.083722
BFGS:   22 15:47:34      -19.202720         0.096069
BFGS:   23 15:47:34      -19.204826         0.097877
BFGS:   24 15:47:34      -19.207514         0.073707
BFGS:   25 15:47:34      -19.208659         0.023763
BFGS:   26 15:47:34      -19.208787         0.005780
BFGS:   27 15:47:34      -19.208795         0.001680
BFGS:   28 15:47:34      -19.208795         0.000346
BFGS:   29 15:47:34      -19.208795         0.000054
BFGS:   30 15:47:34      -19.208795         0.000017
BFGS:   31 15:47:34      -19.208795         0.000005
BFGS:   32 15:47:34      -19.208795         0.000000
BFGS:   33 15:47:34      -19.208795         0.000000
BFGS:   34 15:47:34      -19.208795         0.000000
Minimization converged after 34 steps.
Maximum force component: 2.983349624060023e-10 eV/Angstrom
Maximum stress component: 1.1839423736571245e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[2.50000000e-01 6.30230276e-36 2.50000000e-01]
 [7.50000000e-01 2.60724686e-35 7.50000000e-01]
 [2.50000000e-01 5.00000000e-01 7.50000000e-01]
 [7.50000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.309490159381569, 1.283573274733197e-35, 0.0], [-2.7560030616387855e-35, 3.047269714822701, 0.0], [0.0, 0.0, 4.309490158979747]])
forces =  [[ 0.00000000e+00  0.00000000e+00 -8.76239329e-11]
 [ 0.00000000e+00  0.00000000e+00  8.76239329e-11]
 [ 0.00000000e+00  0.00000000e+00 -2.98334962e-10]
 [ 0.00000000e+00  0.00000000e+00  2.98334962e-10]]
stress =  [-1.07277362e-11 -7.38851676e-11 -1.18394237e-10  0.00000000e+00
  0.00000000e+00 -1.17325843e-34]
energy per atom =  -4.802198754826451
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP4_51_e_f, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.