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 15:10:43      -41.515169         5.647601
BFGS:    1 15:10:43      -42.050208         1.651542
BFGS:    2 15:10:43      -42.109064         0.271436
BFGS:    3 15:10:43      -42.110815         0.016742
BFGS:    4 15:10:43      -42.110822         0.000186
BFGS:    5 15:10:43      -42.110822         0.000000
BFGS:    6 15:10:43      -42.110822         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.673046722960044e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Ti']
basis =  [[5.13615483e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[4.006131584305612, 6.158276107835093e-33, -2.4102874827125417e-33], [3.963078203245688e-37, 4.006131584305612, -1.0860405490088447e-18], [2.4623982165195883e-33, -1.0860405490088451e-18, 4.006131584305612]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.67304672e-14 -6.67304672e-14 -6.67304672e-14  5.80629351e-33
  2.90323475e-62 -2.18163399e-65]
energy per atom =  -10.527705561259431
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0