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 16:24:47      -39.791555        7.8982
BFGS:    1 16:24:47      -40.437383        3.8191
BFGS:    2 16:24:47      -40.640236        1.5455
BFGS:    3 16:24:47      -40.687114        0.5372
BFGS:    4 16:24:47      -40.705833        0.5391
BFGS:    5 16:24:47      -40.715886        0.4436
BFGS:    6 16:24:47      -40.720898        0.3398
BFGS:    7 16:24:47      -40.724260        0.2118
BFGS:    8 16:24:47      -40.726755        0.1853
BFGS:    9 16:24:47      -40.728094        0.1067
BFGS:   10 16:24:47      -40.728319        0.0232
BFGS:   11 16:24:47      -40.728332        0.0023
BFGS:   12 16:24:47      -40.728332        0.0011
BFGS:   13 16:24:47      -40.728332        0.0002
BFGS:   14 16:24:47      -40.728332        0.0000
BFGS:   15 16:24:47      -40.728332        0.0000
BFGS:   16 16:24:47      -40.728332        0.0000
BFGS:   17 16:24:47      -40.728332        0.0000
BFGS:   18 16:24:47      -40.728332        0.0000
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 3.89382504e-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, 3.33893097479436e-35, 0.0], [1.7716878451563554e-35, 3.0336419142835394, 0.0], [0.0, 0.0, 4.94852592097666]])
forces =  [[-1.87854682e-30 -1.31697606e-65 -1.00249433e-09]
 [ 1.87854682e-30  1.31697606e-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  2.24874888e-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