element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9598', '1.2786337']
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. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.9598, 0, 0], [0, 2.9598, 0], [0, 0, 3.7845]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:56:38      -19.729683         7.997254
BFGS:    1 14:56:38      -20.303823         0.282611
BFGS:    2 14:56:38      -20.304690         0.074297
BFGS:    3 14:56:38      -20.304755         0.023176
BFGS:    4 14:56:38      -20.304766         0.024456
BFGS:    5 14:56:38      -20.304787         0.007603
BFGS:    6 14:56:38      -20.304789         0.002871
BFGS:    7 14:56:38      -20.304789         0.000637
BFGS:    8 14:56:38      -20.304789         0.000102
BFGS:    9 14:56:38      -20.304789         0.000003
BFGS:   10 14:56:38      -20.304789         0.000000
BFGS:   11 14:56:38      -20.304789         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.235284865965353e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.0394380417344076, -9.01618289806241e-36, -3.8145871095192455e-32], [-1.7846999494888834e-35, 3.0394380417344085, 2.9429271752925193e-18], [1.2102650137386736e-32, 3.7615912928823056e-18, 3.877515107894083]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.23528487e-10 -1.23528487e-10 -1.12092766e-10  2.44337480e-26
 -1.30732534e-34  4.10346609e-50]
energy per atom =  -10.152394334757556
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0