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 16:48:57      -42.709059        31.778072
BFGS:    1 16:48:57      -47.142644        27.414142
BFGS:    2 16:48:57      -50.955466        23.493664
BFGS:    3 16:48:57      -54.210750        19.973460
BFGS:    4 16:48:57      -56.965566        16.814617
BFGS:    5 16:48:57      -59.271443        13.982056
BFGS:    6 16:48:57      -61.174910        11.444138
BFGS:    7 16:48:57      -62.717985         9.172317
BFGS:    8 16:48:57      -63.938618         7.140831
BFGS:    9 16:48:57      -64.871695         5.360520
BFGS:   10 16:48:57      -65.551965         3.740790
BFGS:   11 16:48:57      -66.002786         2.298205
BFGS:   12 16:48:57      -66.250858         1.028133
BFGS:   13 16:48:57      -66.318186         0.095942
BFGS:   14 16:48:57      -66.318816         0.005069
BFGS:   15 16:48:57      -66.318818         0.000027
BFGS:   16 16:48:57      -66.318818         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.8356810386509479e-31 eV/Angstrom
Maximum stress component: 3.802713591852391e-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 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 2.06911060e-34]
 [5.00000000e-01 7.50000000e-01 2.75881414e-34]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[5.584805209136289, -6.382768842258321e-33, 1.6967139770219737e-33], [1.658367866780255e-32, 5.584805209136289, 1.1831088831352335e-17], [-6.549552433188949e-34, 1.183108883135234e-17, 5.584805209136289]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.83568104e-31 -1.43412581e-32  1.14730065e-32]
 [ 1.83568104e-31 -2.12667917e-50 -1.00388807e-32]
 [ 5.73650325e-33 -1.21524524e-50 -5.73650325e-33]
 [-1.72095097e-32  1.96684250e-65 -5.22840361e-66]
 [-3.44190195e-32  8.60475487e-33  1.82286786e-50]
 [-1.14730065e-32 -1.00388807e-32 -2.12667917e-50]]
stress =  [-3.80271359e-10 -3.80271359e-10 -3.80271359e-10 -9.31344394e-27
 -7.90377184e-34  2.51251168e-50]
energy per atom =  -8.289852210303268
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0