element(s):
['Pd', 'Ti']
AFLOW prototype label:
A2B_oI6_71_e_a
Parameter names:
['a', 'b/a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.6976', '0.38747471', '0.36961921', '0.34142748']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.34142748 0.         0.        ]
 [0.         0.         0.        ]]
spacegroup =  71
cell =  [[8.6976, 0, 0], [0, 3.2148, 0], [0, 0, 3.3701]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:44:40      -28.587272         0.723446
BFGS:    1 14:44:40      -28.625582         0.661544
BFGS:    2 14:44:40      -28.769939         0.398642
BFGS:    3 14:44:40      -28.828279         0.092797
BFGS:    4 14:44:40      -28.828506         0.071029
BFGS:    5 14:44:40      -28.828730         0.057734
BFGS:    6 14:44:40      -28.829729         0.100279
BFGS:    7 14:44:40      -28.830240         0.116793
BFGS:    8 14:44:40      -28.830762         0.120214
BFGS:    9 14:44:40      -28.831447         0.115742
BFGS:   10 14:44:40      -28.833124         0.097883
BFGS:   11 14:44:40      -28.835222         0.103343
BFGS:   12 14:44:40      -28.837021         0.068207
BFGS:   13 14:44:40      -28.838148         0.087815
BFGS:   14 14:44:40      -28.838370         0.080986
BFGS:   15 14:44:40      -28.838614         0.071001
BFGS:   16 14:44:40      -28.839199         0.053040
BFGS:   17 14:44:40      -28.840282         0.055995
BFGS:   18 14:44:40      -28.841642         0.049195
BFGS:   19 14:44:40      -28.842437         0.023402
BFGS:   20 14:44:40      -28.842602         0.005242
BFGS:   21 14:44:40      -28.842612         0.000565
BFGS:   22 14:44:40      -28.842612         0.000034
BFGS:   23 14:44:40      -28.842612         0.000002
BFGS:   24 14:44:40      -28.842612         0.000000
BFGS:   25 14:44:40      -28.842612         0.000000
Minimization converged after 25 steps.
Maximum force component: 5.307938123755296e-09 eV/Angstrom
Maximum stress component: 2.8625493060154043e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti']
basis =  [[3.28429826e-01 3.76727572e-36 0.00000000e+00]
 [6.71570174e-01 3.87649906e-33 6.74018161e-17]
 [8.28429826e-01 5.00000000e-01 5.00000000e-01]
 [1.71570174e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[8.48272166984257, -3.118297148623396e-33, -4.586812496309991e-15], [0.0, 3.2694622570520533, -1.0653427186260378e-17], [0.0, -1.1490209968717928e-17, 3.269462254502847]])
forces =  [[ 5.30793812e-09 -1.95122849e-42 -2.87013036e-24]
 [-5.30793812e-09  1.95122850e-42  2.87013035e-24]
 [ 5.30793812e-09 -1.95122850e-42 -2.87013035e-24]
 [-5.30793812e-09  1.95122850e-42  2.87013035e-24]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-2.86254931e-10  1.80926124e-10  7.42842932e-12  1.15310221e-33
  0.00000000e+00  0.00000000e+00]
energy per atom =  -4.807102069321849
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oI6_71_e_a, while relaxed is A2B_tI6_139_e_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.