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 11:10:50      -19.729683         7.997254
BFGS:    1 11:10:50      -20.303823         0.282611
BFGS:    2 11:10:50      -20.304690         0.074297
BFGS:    3 11:10:50      -20.304755         0.023176
BFGS:    4 11:10:50      -20.304766         0.024456
BFGS:    5 11:10:50      -20.304787         0.007603
BFGS:    6 11:10:50      -20.304789         0.002871
BFGS:    7 11:10:50      -20.304789         0.000637
BFGS:    8 11:10:50      -20.304789         0.000102
BFGS:    9 11:10:50      -20.304789         0.000003
BFGS:   10 11:10:50      -20.304789         0.000000
BFGS:   11 11:10:50      -20.304789         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.235329620529787e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.0394380417344085, -7.015407047599749e-36, -1.015160564487135e-31], [-1.8029870303809557e-35, 3.039438041734408, -6.915937557009111e-20], [-4.0554800161402877e-33, -8.861673375197234e-20, 3.8775151078940784]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.23532962e-10 -1.23532962e-10 -1.12098617e-10  5.34506114e-26
 -1.30732534e-33  6.10450057e-49]
energy per atom =  -10.152394334757561
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0