element(s):
['Nb', 'Ni']
AFLOW prototype label:
AB2_hP24_194_ef_fgh
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8195', '3.260276', '0.094640355', '0.34331428', '0.62535379', '0.83455024']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni']
representative atom coordinates = [[0. 0. 0.09464035]
[0.33333333 0.66666667 0.34331428]
[0.33333333 0.66666667 0.62535379]
[0.5 0. 0. ]
[0.83455024 0.66910048 0.25 ]]
spacegroup = 194
cell = [[4.8195, 0, 0], [-2.40975, 4.1738094335391, 0], [0, 0, 15.7129]]
=========================================
Step Time Energy fmax
BFGS: 0 13:12:16 -630.660721 17.548815
BFGS: 1 13:12:16 -633.299749 16.323932
BFGS: 2 13:12:16 -635.504305 14.068137
BFGS: 3 13:12:17 -637.288347 13.426462
BFGS: 4 13:12:17 -638.915475 10.858380
BFGS: 5 13:12:17 -640.359482 9.195636
BFGS: 6 13:12:17 -641.489089 7.492612
BFGS: 7 13:12:17 -642.385692 5.880904
BFGS: 8 13:12:17 -643.066794 4.346848
BFGS: 9 13:12:17 -643.537736 2.898348
BFGS: 10 13:12:17 -643.821243 1.512849
BFGS: 11 13:12:17 -643.921870 0.180650
BFGS: 12 13:12:17 -643.922703 0.055678
BFGS: 13 13:12:17 -643.922778 0.039958
BFGS: 14 13:12:17 -643.922928 0.026356
BFGS: 15 13:12:17 -643.923001 0.021958
BFGS: 16 13:12:17 -643.923010 0.007189
BFGS: 17 13:12:17 -643.923011 0.001066
BFGS: 18 13:12:17 -643.923011 0.000135
BFGS: 19 13:12:17 -643.923011 0.000014
BFGS: 20 13:12:17 -643.923011 0.000001
BFGS: 21 13:12:17 -643.923011 0.000000
BFGS: 22 13:12:17 -643.923011 0.000000
Minimization converged after 22 steps.
Maximum force component: 5.209506274563123e-09 eV/Angstrom
Maximum stress component: 1.9920579161192494e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[4.18864362e-34 0.00000000e+00 9.37519943e-02]
[0.00000000e+00 3.41238204e-34 5.93751994e-01]
[0.00000000e+00 2.97683650e-34 9.06248006e-01]
[2.72679427e-34 0.00000000e+00 4.06248006e-01]
[3.33333333e-01 6.66666667e-01 3.43746500e-01]
[6.66666667e-01 3.33333333e-01 8.43746500e-01]
[6.66666667e-01 3.33333333e-01 6.56253500e-01]
[3.33333333e-01 6.66666667e-01 1.56253500e-01]
[3.33333333e-01 6.66666667e-01 6.24982331e-01]
[6.66666667e-01 3.33333333e-01 1.24982331e-01]
[6.66666667e-01 3.33333333e-01 3.75017669e-01]
[3.33333333e-01 6.66666667e-01 8.75017669e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[8.33324646e-01 6.66649292e-01 2.50000000e-01]
[3.33350708e-01 1.66675354e-01 2.50000000e-01]
[8.33324646e-01 1.66675354e-01 2.50000000e-01]
[1.66675354e-01 3.33350708e-01 7.50000000e-01]
[6.66649292e-01 8.33324646e-01 7.50000000e-01]
[1.66675354e-01 8.33324646e-01 7.50000000e-01]]
cellpar = Cell([[4.923266841731618, -6.734409995629971e-18, 2.8667690169568444e-36], [-2.461633420865809, 4.2636741545491645, 4.9374728023534e-36], [1.6315386616303926e-36, 6.554828548093165e-35, 16.080320839172373]])
forces = [[-1.29459091e-30 1.43787490e-44 3.52696366e-09]
[-4.85471592e-30 2.80287154e-30 3.52696366e-09]
[-3.88377274e-30 4.48459447e-30 -3.52696366e-09]
[-6.47295456e-31 1.12114862e-30 -3.52696366e-09]
[-3.88377274e-30 2.24229724e-30 5.20950627e-09]
[ 6.47295456e-31 -3.36344585e-30 5.20950627e-09]
[ 2.58918182e-30 -2.12390760e-44 -5.20950627e-09]
[-3.23647728e-30 3.36344585e-30 -5.20950627e-09]
[-6.47295456e-31 5.60574309e-31 -7.01558185e-10]
[ 3.33761720e-31 -1.13866656e-30 -7.01558185e-10]
[ 3.23647728e-31 5.60574309e-31 7.01558185e-10]
[-1.29459091e-30 2.86153568e-45 7.01558185e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.19681199e-26 -8.10528894e-10 -7.59786819e-31]
[ 7.01938613e-10 4.05264447e-10 -4.95513143e-32]
[-7.01938613e-10 4.05264447e-10 -3.96410514e-31]
[-3.19681199e-26 8.10528894e-10 1.21110660e-45]
[-7.01938613e-10 -4.05264447e-10 -1.01428513e-45]
[ 7.01938613e-10 -4.05264447e-10 -1.96821472e-46]]
stress = [ 1.99205792e-10 1.99205792e-10 -1.72659223e-10 -2.30118594e-32
1.32859032e-32 -1.07762797e-25]
energy per atom = -26.830125457611164
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0