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 16:26:35     -107.924840        53.639736
BFGS:    1 16:26:35     -116.682702        46.044302
BFGS:    2 16:26:35     -121.929031        40.155801
BFGS:    3 16:26:35     -128.005104        35.310376
BFGS:    4 16:26:35     -131.786206        30.853956
BFGS:    5 16:26:35     -135.513584        27.163764
BFGS:    6 16:26:35     -138.265276        23.553101
BFGS:    7 16:26:35     -140.833280        20.528733
BFGS:    8 16:26:35     -142.826922        17.496185
BFGS:    9 16:26:35     -144.628880        14.962377
BFGS:   10 16:26:36     -146.032417        12.434928
BFGS:   11 16:26:36     -147.254196        10.314835
BFGS:   12 16:26:36     -148.187826         8.185548
BFGS:   13 16:26:36     -148.952323         6.413097
BFGS:   14 16:26:36     -149.500344         4.609298
BFGS:   15 16:26:36     -149.896508         3.134313
BFGS:   16 16:26:36     -150.129534         1.625234
BFGS:   17 16:26:36     -150.230092         0.433517
BFGS:   18 16:26:36     -150.235169         0.216208
BFGS:   19 16:26:36     -150.235706         0.031044
BFGS:   20 16:26:36     -150.235719         0.008821
BFGS:   21 16:26:36     -150.235720         0.006279
BFGS:   22 16:26:36     -150.235720         0.000077
BFGS:   23 16:26:36     -150.235720         0.000003
BFGS:   24 16:26:36     -150.235720         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.1096829811016984e-09 eV/Angstrom
Maximum stress component: 1.4623140701334313e-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([[5.820286037940087, -4.5205527557054306e-17, -8.46841170858543e-36], [-2.9101430189700435, 5.040515566147996, 2.5367667733590468e-36], [-2.237378761614063e-35, 6.448063705392734e-37, 4.050679164900993]])
forces =  [[ 1.07719678e-25  1.10968298e-09  1.06514081e-30]
 [-9.61013652e-10 -5.54841491e-10  1.58510549e-45]
 [ 9.61013652e-10 -5.54841491e-10  2.13028162e-30]
 [-4.32210140e-27 -1.10968298e-09 -1.06514081e-30]
 [ 9.61013652e-10  5.54841491e-10 -1.58510549e-45]
 [-9.61013652e-10  5.54841491e-10 -2.13028162e-30]
 [-2.29569806e-30  1.32542189e-30  2.89385169e-66]
 [ 2.58266031e-30 -1.82245510e-30 -3.14399620e-66]]
stress =  [-6.73007000e-11 -6.73007000e-11 -1.46231407e-10  1.60985361e-33
 -2.78834824e-33 -5.03526770e-27]
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