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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 03:04:49     -107.924840       53.6397
BFGS:    1 03:04:49     -116.682702       46.0443
BFGS:    2 03:04:49     -121.929031       40.1558
BFGS:    3 03:04:49     -128.005104       35.3104
BFGS:    4 03:04:49     -131.786206       30.8540
BFGS:    5 03:04:49     -135.513584       27.1638
BFGS:    6 03:04:49     -138.265276       23.5531
BFGS:    7 03:04:49     -140.833280       20.5287
BFGS:    8 03:04:49     -142.826922       17.4962
BFGS:    9 03:04:50     -144.628880       14.9624
BFGS:   10 03:04:50     -146.032417       12.4349
BFGS:   11 03:04:50     -147.254196       10.3148
BFGS:   12 03:04:50     -148.187826        8.1855
BFGS:   13 03:04:50     -148.952323        6.4131
BFGS:   14 03:04:50     -149.500344        4.6093
BFGS:   15 03:04:50     -149.896508        3.1343
BFGS:   16 03:04:50     -150.129534        1.6252
BFGS:   17 03:04:50     -150.230092        0.4335
BFGS:   18 03:04:50     -150.235169        0.2162
BFGS:   19 03:04:50     -150.235706        0.0310
BFGS:   20 03:04:50     -150.235719        0.0088
BFGS:   21 03:04:50     -150.235720        0.0063
BFGS:   22 03:04:50     -150.235720        0.0001
BFGS:   23 03:04:50     -150.235720        0.0000
BFGS:   24 03:04:50     -150.235720        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.109523673015833e-09 eV/Angstrom
Maximum stress component: 1.4623065961336352e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr']
basis =  [[0.8641205  0.72824099 0.25      ]
 [0.27175902 0.13587952 0.25      ]
 [0.8641205  0.13587952 0.25      ]
 [0.13587951 0.27175903 0.75      ]
 [0.72824099 0.8641205  0.75      ]
 [0.13587951 0.8641205  0.75      ]
 [0.33333334 0.66666668 0.25      ]
 [0.66666667 0.33333334 0.75      ]]
cellpar =  Cell([[5.820286037940086, -5.489870412927677e-17, -1.9756563496283954e-37], [-2.910143018970043, 5.040515566147995, -1.0767589257985666e-36], [1.627839220563159e-36, 1.3756804044932343e-35, 4.050679164900993]])
forces =  [[-2.65373110e-25  1.10952367e-09  5.32570405e-31]
 [-9.60875687e-10 -5.54761837e-10 -5.32570405e-31]
 [ 9.60875687e-10 -5.54761837e-10  9.67644834e-47]
 [ 2.65373110e-25 -1.10952367e-09  2.58761505e-46]
 [ 9.60875687e-10  5.54761837e-10 -1.61997021e-46]
 [-9.60875687e-10  5.54761837e-10 -9.67644834e-47]
 [-1.91308171e-30  1.32542189e-30 -2.44174722e-67]
 [-7.65232685e-31 -1.32542189e-30  3.35088276e-67]]
stress =  [-6.73052853e-11 -6.73052853e-11 -1.46230660e-10 -4.82956083e-32
 -5.57669649e-33 -1.60543928e-26]
energy per atom =  -18.779465060423565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0