element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB3_cP8_223_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1682']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.   0.5 ]]
spacegroup =  223
cell =  [[5.1682, 0, 0], [0, 5.1682, 0], [0, 0, 5.1682]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:03:30      -42.709059       31.7781
BFGS:    1 09:03:30      -47.142644       27.4141
BFGS:    2 09:03:30      -50.955466       23.4937
BFGS:    3 09:03:30      -54.210750       19.9735
BFGS:    4 09:03:30      -56.965566       16.8146
BFGS:    5 09:03:30      -59.271443       13.9821
BFGS:    6 09:03:30      -61.174910       11.4441
BFGS:    7 09:03:30      -62.717985        9.1723
BFGS:    8 09:03:30      -63.938618        7.1408
BFGS:    9 09:03:30      -64.871695        5.3605
BFGS:   10 09:03:30      -65.551965        3.7408
BFGS:   11 09:03:30      -66.002786        2.2982
BFGS:   12 09:03:30      -66.250858        1.0281
BFGS:   13 09:03:30      -66.318186        0.0959
BFGS:   14 09:03:30      -66.318816        0.0051
BFGS:   15 09:03:30      -66.318818        0.0000
BFGS:   16 09:03:30      -66.318818        0.0000
Minimization converged after 16 steps.
Maximum force component: 4.1589648531935525e-32 eV/Angstrom
Maximum stress component: 3.8027419119688084e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 5.51762827e-34 5.00000000e-01]
 [7.50000000e-01 5.51762827e-34 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 2.06911060e-34]
 [5.00000000e-01 7.50000000e-01 1.65528848e-33]
 [2.44502825e-36 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[5.584805209136287, -6.0779715791492716e-33, -1.054513580824234e-34], [-1.759577905054603e-32, 5.584805209136287, -1.2469181936258833e-17], [-2.4021811467752672e-33, -1.2469181936258853e-17, 5.584805209136287]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.93486144e-66 -2.56157556e-50  1.14730065e-32]
 [ 1.35969381e-64 -4.15896485e-32 -1.14730065e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.29460130e-32  5.12315112e-50 -2.29460130e-32]
 [-3.61474536e-65  1.14730065e-32 -2.56157556e-50]
 [-1.14730065e-32 -1.14730065e-32  2.56157556e-50]]
stress =  [-3.80274191e-10 -3.80274191e-10 -3.80274191e-10 -1.67365775e-26
  3.95188592e-34  5.43104168e-51]
energy per atom =  -8.289852210303264
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0