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:
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
==== 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 16:26:33      -20.779942         0.257265
BFGS:    1 16:26:33      -20.782078         0.238256
BFGS:    2 16:26:33      -20.793631         0.082647
BFGS:    3 16:26:33      -20.793753         0.070008
BFGS:    4 16:26:33      -20.793915         0.055269
BFGS:    5 16:26:33      -20.794269         0.029260
BFGS:    6 16:26:33      -20.794529         0.021134
BFGS:    7 16:26:33      -20.794630         0.007535
BFGS:    8 16:26:33      -20.794643         0.005956
BFGS:    9 16:26:33      -20.794644         0.004228
BFGS:   10 16:26:33      -20.794645         0.002233
BFGS:   11 16:26:33      -20.794646         0.000870
BFGS:   12 16:26:33      -20.794646         0.000866
BFGS:   13 16:26:33      -20.794646         0.000692
BFGS:   14 16:26:34      -20.794646         0.000382
BFGS:   15 16:26:34      -20.794646         0.000267
BFGS:   16 16:26:34      -20.794646         0.000078
BFGS:   17 16:26:34      -20.794646         0.000012
BFGS:   18 16:26:34      -20.794646         0.000001
BFGS:   19 16:26:34      -20.794646         0.000000
BFGS:   20 16:26:34      -20.794646         0.000000
Minimization converged after 20 steps.
Maximum force component: 8.907283871742046e-10 eV/Angstrom
Maximum stress component: 8.616883052405346e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.34998346]
 [0.66666667 0.33333333 0.65001654]
 [0.33333333 0.66666667 0.84882596]
 [0.66666667 0.33333333 0.15117404]]
cellpar =  Cell([[3.9787848490287434, 6.335812446923906e-18, 6.396287670265644e-38], [-1.9893924245143717, 3.4457287554515243, 6.365780669194986e-38], [-2.3585823194575337e-37, -4.505285126398459e-37, 4.898176103766281]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.30779492e-31 -8.21364090e-47  8.90728387e-10]
 [ 4.29002591e-47 -5.66291814e-32 -8.90728387e-10]
 [-6.53897462e-32  3.29283156e-48 -3.69319558e-11]
 [-8.17371828e-33 -1.41572953e-32  3.69319558e-11]]
stress =  [-5.09240621e-11 -5.09240621e-11 -8.61688305e-11 -7.40958809e-49
 -5.29479011e-49  9.26992976e-27]
energy per atom =  -4.149910608227175
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0