element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0211', '1.2156872', '0.64900192', '0.14827124']
model name:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ni']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.35099808]
 [0.33333333 0.66666667 0.85172876]]
spacegroup =  164
cell =  [[4.0211, 0, 0], [-2.01055, 3.4823747511576, 0], [0, 0, 4.8884]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:24:38      -15.170279         2.561330
BFGS:    1 15:24:38      -15.411687         2.331413
BFGS:    2 15:24:38      -15.696897         2.034870
BFGS:    3 15:24:38      -15.939981         1.754787
BFGS:    4 15:24:38      -16.146140         1.489604
BFGS:    5 15:24:38      -16.318707         1.238338
BFGS:    6 15:24:38      -16.460043         0.999247
BFGS:    7 15:24:38      -16.571729         0.768071
BFGS:    8 15:24:38      -16.654435         0.535719
BFGS:    9 15:24:38      -16.708264         0.290981
BFGS:   10 15:24:38      -16.734330         0.109935
BFGS:   11 15:24:38      -16.737791         0.052880
BFGS:   12 15:24:38      -16.738075         0.066052
BFGS:   13 15:24:38      -16.738432         0.073639
BFGS:   14 15:24:38      -16.738873         0.070074
BFGS:   15 15:24:38      -16.739267         0.051442
BFGS:   16 15:24:38      -16.739514         0.047798
BFGS:   17 15:24:38      -16.739707         0.043234
BFGS:   18 15:24:38      -16.739926         0.026693
BFGS:   19 15:24:38      -16.740062         0.010866
BFGS:   20 15:24:38      -16.740098         0.012397
BFGS:   21 15:24:38      -16.740106         0.010122
BFGS:   22 15:24:38      -16.740116         0.007389
BFGS:   23 15:24:38      -16.740134         0.008466
BFGS:   24 15:24:38      -16.740153         0.006548
BFGS:   25 15:24:38      -16.740164         0.002523
BFGS:   26 15:24:38      -16.740166         0.000710
BFGS:   27 15:24:38      -16.740166         0.000066
BFGS:   28 15:24:38      -16.740166         0.000004
BFGS:   29 15:24:38      -16.740166         0.000000
BFGS:   30 15:24:38      -16.740166         0.000000
Minimization converged after 30 steps.
Maximum force component: 5.05790720460933e-09 eV/Angstrom
Maximum stress component: 1.9619302836780825e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.37530681]
 [0.66666667 0.33333333 0.62469319]
 [0.33333333 0.66666667 0.8759929 ]
 [0.66666667 0.33333333 0.1240071 ]]
cellpar =  Cell([[4.379360011244909, 9.535752193196815e-18, -9.431426512446075e-37], [-2.1896800056224546, 3.792637022055797, 2.619138210032032e-38], [9.573037397810275e-36, -1.5740424425890417e-36, 5.3575245440366555]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.57441024e-32  1.94782752e-32 -5.05790720e-09]
 [ 8.99662996e-33 -1.48599518e-45  5.05790720e-09]
 [-1.07959559e-31  1.09078341e-31  4.47179522e-09]
 [ 1.43946079e-31  1.31412831e-45 -4.47179522e-09]]
stress =  [-1.05538772e-10 -1.05538772e-10  1.96193028e-10 -1.53464627e-45
 -2.98023764e-46 -9.87442481e-27]
energy per atom =  -3.3480331243472534
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0