element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB_oP4_51_e_f
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7336', '0.62506338', '1.0172173', '0.69364212', '0.2051957']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.25       0.         0.69364212]
 [0.25       0.5        0.2051957 ]]
spacegroup =  51
cell =  [[4.7336, 0, 0], [0, 2.9588, 0], [0, 0, 4.8151]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:16      -39.791555         7.898164
BFGS:    1 15:47:16      -40.437383         3.819112
BFGS:    2 15:47:16      -40.640236         1.545547
BFGS:    3 15:47:16      -40.687114         0.537177
BFGS:    4 15:47:16      -40.705833         0.539092
BFGS:    5 15:47:16      -40.715886         0.443622
BFGS:    6 15:47:16      -40.720898         0.339755
BFGS:    7 15:47:16      -40.724260         0.211777
BFGS:    8 15:47:16      -40.726755         0.185275
BFGS:    9 15:47:16      -40.728094         0.106687
BFGS:   10 15:47:16      -40.728319         0.023234
BFGS:   11 15:47:16      -40.728332         0.002267
BFGS:   12 15:47:16      -40.728332         0.001063
BFGS:   13 15:47:16      -40.728332         0.000177
BFGS:   14 15:47:16      -40.728332         0.000025
BFGS:   15 15:47:16      -40.728332         0.000002
BFGS:   16 15:47:16      -40.728332         0.000000
BFGS:   17 15:47:16      -40.728332         0.000000
BFGS:   18 15:47:16      -40.728332         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.0024943279478803e-09 eV/Angstrom
Maximum stress component: 9.459377041113054e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti']
basis =  [[2.50000000e-01 3.64403249e-37 6.80351645e-01]
 [7.50000000e-01 0.00000000e+00 3.19648355e-01]
 [2.50000000e-01 5.00000000e-01 1.89662573e-01]
 [7.50000000e-01 5.00000000e-01 8.10337427e-01]]
cellpar =  Cell([[4.762682010450395, 3.33878496390303e-35, 0.0], [1.772122213590707e-35, 3.0336419142835394, 0.0], [0.0, 0.0, 4.94852592097666]])
forces =  [[-1.87854682e-30 -1.31691846e-65 -1.00249433e-09]
 [ 1.87854682e-30  1.31691846e-65  1.00249433e-09]
 [ 0.00000000e+00  0.00000000e+00  7.56982413e-10]
 [ 0.00000000e+00  0.00000000e+00 -7.56982413e-10]]
stress =  [-7.68835836e-11 -9.45937704e-11 -6.82072483e-11  0.00000000e+00
  0.00000000e+00  2.24930021e-46]
energy per atom =  -10.182082963841959
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0