element(s):
['Ni', 'Zr']
AFLOW prototype label:
AB2_tI12_140_a_h
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:
['6.4903', '0.80911514', '0.83663524']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Zr']
representative atom coordinates = [[0. 0. 0.25 ]
[0.83663524 0.33663524 0. ]]
spacegroup = 140
cell = [[6.4903, 0, 0], [0, 6.4903, 0], [0, 0, 5.2514]]
=========================================
Step Time Energy fmax
BFGS: 0 15:41:17 -224.724123 55.213599
BFGS: 1 15:41:17 -232.259304 50.942550
BFGS: 2 15:41:17 -237.342834 43.356902
BFGS: 3 15:41:17 -242.858974 39.313681
BFGS: 4 15:41:17 -247.438391 35.283767
BFGS: 5 15:41:17 -251.416532 31.660941
BFGS: 6 15:41:17 -254.874967 28.298756
BFGS: 7 15:41:17 -257.888144 25.206000
BFGS: 8 15:41:17 -260.498962 22.334394
BFGS: 9 15:41:17 -262.759776 19.672948
BFGS: 10 15:41:17 -264.699466 17.208255
BFGS: 11 15:41:17 -266.350466 14.925137
BFGS: 12 15:41:17 -267.742945 12.855776
BFGS: 13 15:41:17 -268.897477 10.904316
BFGS: 14 15:41:17 -269.847796 9.088617
BFGS: 15 15:41:17 -270.609355 7.410206
BFGS: 16 15:41:17 -271.201952 5.860510
BFGS: 17 15:41:17 -271.644221 4.432727
BFGS: 18 15:41:17 -271.953903 3.122052
BFGS: 19 15:41:17 -272.148310 1.926837
BFGS: 20 15:41:17 -272.245642 0.858799
BFGS: 21 15:41:17 -272.267999 0.263565
BFGS: 22 15:41:17 -272.270337 0.297455
BFGS: 23 15:41:17 -272.275761 0.216632
BFGS: 24 15:41:17 -272.277097 0.085048
BFGS: 25 15:41:17 -272.277319 0.028699
BFGS: 26 15:41:17 -272.277334 0.012291
BFGS: 27 15:41:17 -272.277336 0.004543
BFGS: 28 15:41:17 -272.277336 0.000926
BFGS: 29 15:41:17 -272.277336 0.000073
BFGS: 30 15:41:17 -272.277336 0.000009
BFGS: 31 15:41:17 -272.277336 0.000000
BFGS: 32 15:41:17 -272.277336 0.000000
Minimization converged after 32 steps.
Maximum force component: 4.1027706995723273e-10 eV/Angstrom
Maximum stress component: 2.4487845777180135e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[6.27709023e-34 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[8.32368993e-01 3.32368993e-01 5.38452231e-34]
[1.67631007e-01 6.67631007e-01 1.07690446e-33]
[6.67631007e-01 8.32368993e-01 1.07690446e-33]
[3.32368993e-01 1.67631007e-01 0.00000000e+00]
[1.67631007e-01 3.32368993e-01 5.00000000e-01]
[8.32368993e-01 6.67631007e-01 5.00000000e-01]
[3.32368993e-01 8.32368993e-01 5.00000000e-01]
[6.67631007e-01 1.67631007e-01 5.00000000e-01]]
cellpar = Cell([[6.777074130518712, 1.0852373511891322e-34, -4.330042807765523e-33], [9.32621126880206e-35, 6.77707413051871, 2.1086560526544188e-17], [1.0473515309293282e-32, 1.6734032570110803e-17, 5.7228621822418395]])
forces = [[-3.34135552e-31 -6.68271104e-31 2.11619168e-30]
[-4.59817716e-66 -3.34135552e-31 -1.03964770e-48]
[ 3.34135552e-31 -3.30020602e-48 -1.12863556e-30]
[-2.53593909e-64 3.34135552e-31 -1.41079445e-31]
[-4.10277070e-10 -4.10277070e-10 -1.27638225e-27]
[ 4.10277070e-10 4.10277070e-10 1.27662914e-27]
[ 4.10277070e-10 -4.10277070e-10 -1.27655860e-27]
[-4.10277070e-10 4.10277070e-10 1.27655860e-27]
[ 4.10277070e-10 -4.10277070e-10 -1.27655860e-27]
[-4.10277070e-10 4.10277070e-10 1.27655860e-27]
[-4.10277070e-10 -4.10277070e-10 -1.27655860e-27]
[ 4.10277070e-10 4.10277070e-10 1.27655860e-27]]
stress = [ 1.75121326e-10 1.75121326e-10 2.44878458e-10 7.29345977e-26
-9.18441796e-46 -8.84548208e-61]
energy per atom = -22.689778017752634
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0