element(s):
['Ni', 'Zr']
AFLOW prototype label:
A3B_hP8_194_h_c
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2527', '0.81788414', '0.84340279']
model name:
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Zr']
representative atom coordinates =  [[0.84340279 0.68680558 0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.2527, 0, 0], [-2.62635, 4.5489716384585, 0], [0, 0, 4.2961]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:45:24      -42.335195        0.7774
BFGS:    1 15:45:24      -42.388854        0.6647
BFGS:    2 15:45:24      -42.521429        0.1095
BFGS:    3 15:45:24      -42.525245        0.0570
BFGS:    4 15:45:24      -42.525375        0.0541
BFGS:    5 15:45:24      -42.525605        0.0387
BFGS:    6 15:45:24      -42.525770        0.0171
BFGS:    7 15:45:24      -42.525822        0.0046
BFGS:    8 15:45:24      -42.525827        0.0025
BFGS:    9 15:45:24      -42.525828        0.0027
BFGS:   10 15:45:24      -42.525828        0.0028
BFGS:   11 15:45:24      -42.525829        0.0026
BFGS:   12 15:45:24      -42.525831        0.0016
BFGS:   13 15:45:24      -42.525831        0.0007
BFGS:   14 15:45:24      -42.525832        0.0002
BFGS:   15 15:45:24      -42.525832        0.0000
BFGS:   16 15:45:24      -42.525832        0.0000
BFGS:   17 15:45:24      -42.525832        0.0000
BFGS:   18 15:45:24      -42.525832        0.0000
Minimization converged after 18 steps.
Maximum force component: 9.113374228565914e-10 eV/Angstrom
Maximum stress component: 4.461386980008155e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr']
basis =  [[0.83573583 0.67147166 0.25      ]
 [0.32852835 0.16426418 0.25      ]
 [0.83573583 0.16426418 0.25      ]
 [0.16426418 0.32852836 0.75      ]
 [0.67147166 0.83573584 0.75      ]
 [0.16426418 0.83573584 0.75      ]
 [0.33333334 0.66666668 0.25      ]
 [0.66666667 0.33333334 0.75      ]]
cellpar =  Cell([[5.28090128647355, 3.502029088259807e-18, 1.4308241436588214e-37], [-2.640450643236775, 4.57339466896402, -1.2077538525534519e-37], [-4.380512626916485e-37, 4.898916113953824e-37, 4.315423495650238]])
forces =  [[ 1.16294230e-25 -9.11337423e-10  3.54611342e-32]
 [ 7.89241360e-10  4.55668711e-10 -8.86528356e-32]
 [-7.89241360e-10  4.55668711e-10  1.77305671e-32]
 [-1.28966537e-26  9.11337423e-10 -7.09222684e-32]
 [-7.89241360e-10 -4.55668711e-10 -5.31917013e-32]
 [ 7.89241360e-10 -4.55668711e-10 -1.77305671e-32]
 [ 1.08486890e-32 -1.87904805e-32  4.96223853e-70]
 [-1.30184268e-31  7.51619221e-32 -4.33639797e-69]]
stress =  [ 4.46138698e-11  4.46138698e-11  1.86597302e-11 -3.29491378e-48
  4.56656132e-48 -5.86697853e-27]
energy per atom =  -5.315728944885532
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0