element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8384', '0.96186756', '0.61791088', '90.8169', '0.31275132', '0.0056892672', '0.8029389', '0.53430659']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.99431073 0.25       0.31275132]
 [0.46569341 0.25       0.8029389 ]]
spacegroup =  11
cell =  [[2.9897, 0, 0], [0, 4.6539, 0], [0.068981608859826, 0, 4.8379082357605]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:35:13      -39.497420         7.659416
BFGS:    1 14:35:13      -40.383696         3.095822
BFGS:    2 14:35:13      -40.660376         1.665195
BFGS:    3 14:35:13      -40.700308         0.878953
BFGS:    4 14:35:13      -40.718315         0.451983
BFGS:    5 14:35:13      -40.724688         0.221245
BFGS:    6 14:35:13      -40.727125         0.126842
BFGS:    7 14:35:13      -40.727637         0.086760
BFGS:    8 14:35:13      -40.727912         0.055807
BFGS:    9 14:35:13      -40.728178         0.054992
BFGS:   10 14:35:13      -40.728293         0.031462
BFGS:   11 14:35:13      -40.728329         0.013015
BFGS:   12 14:35:13      -40.728332         0.002596
BFGS:   13 14:35:13      -40.728332         0.001007
BFGS:   14 14:35:13      -40.728332         0.000141
BFGS:   15 14:35:13      -40.728332         0.000063
BFGS:   16 14:35:13      -40.728332         0.000040
BFGS:   17 14:35:13      -40.728332         0.000017
BFGS:   18 14:35:13      -40.728332         0.000003
BFGS:   19 14:35:13      -40.728332         0.000000
BFGS:   20 14:35:13      -40.728332         0.000000
BFGS:   21 14:35:13      -40.728332         0.000000
BFGS:   22 14:35:14      -40.728332         0.000000
BFGS:   23 14:35:14      -40.728332         0.000000
Minimization converged after 23 steps.
Maximum force component: 5.367695591880584e-09 eV/Angstrom
Maximum stress component: 6.236898349561816e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti']
basis =  [[1.00000000e+00 2.50000000e-01 3.19648355e-01]
 [4.56938704e-11 7.50000000e-01 6.80351645e-01]
 [5.00000000e-01 2.50000000e-01 8.10337427e-01]
 [5.00000000e-01 7.50000000e-01 1.89662573e-01]]
cellpar =  Cell([[3.0335658701426906, 6.368850688502885e-20, -0.021479661909716445], [-9.479608027344158e-23, 4.7626820104800816, 1.2463697998928786e-17], [0.03503797311357634, 1.2927286456301691e-17, 4.948401876479723]])
forces =  [[ 5.36769559e-09 -3.86272856e-27 -1.55991073e-09]
 [-5.36769559e-09  3.86272856e-27  1.55991073e-09]
 [-2.26702513e-10  4.45977381e-27  1.70787844e-09]
 [ 2.26702513e-10 -4.45977381e-27 -1.70787844e-09]]
stress =  [ 3.35751989e-11  6.23689835e-11 -1.05163553e-11  3.92116115e-34
  1.91808209e-11 -2.39042344e-33]
energy per atom =  -10.18208296384195
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oP4_51_e_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.