element(s):
['Pd', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9324']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.9324, 0, 0], [0, 3.9324, 0], [0, 0, 3.9324]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:36:29      -41.515169         5.647601
BFGS:    1 09:36:29      -42.050208         1.651542
BFGS:    2 09:36:29      -42.109064         0.271436
BFGS:    3 09:36:29      -42.110815         0.016742
BFGS:    4 09:36:29      -42.110822         0.000186
BFGS:    5 09:36:29      -42.110822         0.000000
BFGS:    6 09:36:29      -42.110822         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.253556629312497e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Ti']
basis =  [[0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]
 [0.  0.  0. ]]
cellpar =  Cell([[4.006131584305613, -2.1565271567667408e-32, -6.203567847509715e-33], [-1.3094853606607278e-32, 4.006131584305613, -1.07918979352718e-18], [-8.023263652123412e-33, -1.07918979352717e-18, 4.006131584305613]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.25355663e-14 -6.25355663e-14 -6.25355663e-14 -8.93767917e-30
 -5.12010398e-34 -5.00140805e-50]
energy per atom =  -10.527705561259422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0