element(s):
['Pd', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5558', '1.6459196', '0.83327078']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Pd', 'Pd', 'Ti', 'Ti']
representative atom coordinates = [[0.5 0. 0. ]
[0.83327078 0.66654156 0.25 ]
[0. 0. 0. ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[5.5558, 0, 0], [-2.7779, 4.8114639383456, 0], [0, 0, 9.1444]]
=========================================
Step Time Energy fmax
BFGS: 0 16:13:31 -166.485782 5.544351
BFGS: 1 16:13:31 -167.861128 4.620128
BFGS: 2 16:13:31 -168.338895 3.723906
BFGS: 3 16:13:31 -168.696111 2.841476
BFGS: 4 16:13:31 -168.953205 2.008233
BFGS: 5 16:13:32 -169.119462 1.228142
BFGS: 6 16:13:32 -169.205037 0.510127
BFGS: 7 16:13:32 -169.224236 0.427265
BFGS: 8 16:13:32 -169.227356 0.395484
BFGS: 9 16:13:33 -169.234420 0.175181
BFGS: 10 16:13:33 -169.235869 0.048422
BFGS: 11 16:13:33 -169.236073 0.007749
BFGS: 12 16:13:33 -169.236079 0.000711
BFGS: 13 16:13:34 -169.236079 0.000040
BFGS: 14 16:13:34 -169.236079 0.000013
BFGS: 15 16:13:34 -169.236079 0.000003
BFGS: 16 16:13:34 -169.236079 0.000000
BFGS: 17 16:13:34 -169.236079 0.000000
BFGS: 18 16:13:35 -169.236079 0.000000
Minimization converged after 18 steps.
Maximum force component: 5.366852661339495e-10 eV/Angstrom
Maximum stress component: 5.223933194362754e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[5.00000000e-01 3.13372204e-34 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 3.13362998e-34 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[8.27101674e-01 6.54203349e-01 2.50000000e-01]
[3.45796651e-01 1.72898326e-01 2.50000000e-01]
[8.27101674e-01 1.72898326e-01 2.50000000e-01]
[1.72898326e-01 3.45796651e-01 7.50000000e-01]
[6.54203349e-01 8.27101674e-01 7.50000000e-01]
[1.72898326e-01 8.27101674e-01 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 4.88403310e-53 5.00000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[5.677267646090704, 7.139841224230083e-18, -3.2789298938120807e-37], [-2.838633823045352, 4.916658005598029, -9.530810562898862e-37], [1.527517669394612e-36, 9.052342147673617e-38, 9.19200150087424]])
forces = [[ 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]
[-1.90674557e-26 -5.36685266e-10 -2.64367054e-31]
[ 4.64783074e-10 2.68342633e-10 5.85384191e-31]
[-4.64783074e-10 2.68342633e-10 -2.07716971e-31]
[ 1.90674557e-26 5.36685266e-10 -1.21930838e-46]
[-4.64783074e-10 -2.68342633e-10 8.78091614e-47]
[ 4.64783074e-10 -2.68342633e-10 3.41216761e-47]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.55012632e-68 -2.69648601e-69 -2.73808735e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 2.66859572e-11 2.66859572e-11 5.22393319e-11 7.27292493e-34
1.25970755e-33 -2.11085560e-27]
energy per atom = -10.577254911091835
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0