element(s):
['Ni', 'Zr']
AFLOW prototype label:
A5B_cF24_216_ae_c
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6776', '0.6268355']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ni', 'Zr']
representative atom coordinates = [[0. 0. 0. ]
[0.6268355 0.6268355 0.6268355]
[0.25 0.25 0.25 ]]
spacegroup = 216
cell = [[6.6776, 0, 0], [0, 6.6776, 0], [0, 0, 6.6776]]
=========================================
Step Time Energy fmax
BFGS: 0 12:19:23 -417.255647 12.442925
BFGS: 1 12:19:24 -419.003124 11.124764
BFGS: 2 12:19:25 -420.623173 9.813172
BFGS: 3 12:19:25 -422.029461 8.558792
BFGS: 4 12:19:26 -423.247499 7.355278
BFGS: 5 12:19:26 -424.285487 6.200662
BFGS: 6 12:19:27 -425.150687 5.093216
BFGS: 7 12:19:28 -425.850051 4.031283
BFGS: 8 12:19:28 -426.390279 3.013269
BFGS: 9 12:19:29 -426.777821 2.037635
BFGS: 10 12:19:29 -427.018879 1.102899
BFGS: 11 12:19:30 -427.120149 0.223418
BFGS: 12 12:19:31 -427.124599 0.005521
BFGS: 13 12:19:31 -427.124600 0.001459
BFGS: 14 12:19:32 -427.124600 0.000147
BFGS: 15 12:19:32 -427.124600 0.000008
BFGS: 16 12:19:33 -427.124600 0.000000
BFGS: 17 12:19:33 -427.124600 0.000000
BFGS: 18 12:19:34 -427.124600 0.000000
Minimization converged after 18 steps.
Maximum force component: 1.5102626152272043e-10 eV/Angstrom
Maximum stress component: 2.7320900315947525e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[6.42354765e-34 2.56665273e-34 6.42233175e-34]
[2.57331687e-34 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 6.90429360e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[6.26169790e-01 6.26169790e-01 6.26169790e-01]
[3.73830210e-01 3.73830210e-01 6.26169790e-01]
[3.73830210e-01 6.26169790e-01 3.73830210e-01]
[6.26169790e-01 3.73830210e-01 3.73830210e-01]
[6.26169790e-01 1.26169790e-01 1.26169790e-01]
[3.73830210e-01 8.73830210e-01 1.26169790e-01]
[3.73830210e-01 1.26169790e-01 8.73830210e-01]
[6.26169790e-01 8.73830210e-01 8.73830210e-01]
[1.26169790e-01 6.26169790e-01 1.26169790e-01]
[8.73830210e-01 3.73830210e-01 1.26169790e-01]
[8.73830210e-01 6.26169790e-01 8.73830210e-01]
[1.26169790e-01 3.73830210e-01 8.73830210e-01]
[1.26169790e-01 1.26169790e-01 6.26169790e-01]
[8.73830210e-01 8.73830210e-01 6.26169790e-01]
[8.73830210e-01 1.26169790e-01 3.73830210e-01]
[1.26169790e-01 8.73830210e-01 3.73830210e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar = Cell([[6.834194253280358, -7.116286647391635e-33, -2.4554397403047902e-33], [-4.255718092044147e-33, 6.834194253280358, -1.6720474965943513e-18], [6.076515598209653e-33, -1.6720474965943488e-18, 6.834194253280358]])
forces = [[-1.40396580e-32 1.71746472e-51 -7.01982899e-33]
[ 1.43533947e-65 7.01982899e-33 2.10594870e-32]
[-7.01982899e-33 -7.01982899e-33 1.71746472e-51]
[ 7.01982899e-33 2.19369656e-32 2.89567946e-32]
[-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 -1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 -1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 -1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 1.51026262e-10 -1.51026262e-10]
[ 1.51026262e-10 -1.51026262e-10 1.51026262e-10]
[-1.51026262e-10 1.51026262e-10 1.51026262e-10]
[-3.36951792e-30 8.64842932e-30 -8.31147753e-30]
[-2.80793160e-31 -1.15686782e-29 -4.26805603e-30]
[ 3.65031108e-30 1.33657544e-29 -3.22912134e-30]
[-6.73903583e-30 -8.98538111e-30 -3.87494560e-30]]
stress = [-2.73209003e-13 -2.73209003e-13 -2.73209003e-13 -8.75090828e-30
-1.75935939e-34 -1.65843064e-50]
energy per atom = -17.796858323518236
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0