element(s):
['Ta']
AFLOW prototype label:
A_tP4_127_g
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.3819', '0.50872368', '0.28968096']
model name:
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta']
representative atom coordinates =  [[0.28968096 0.78968096 0.        ]]
spacegroup =  127
cell =  [[5.3819, 0, 0], [0, 5.3819, 0], [0, 0, 2.7379]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:45:45      -28.086876        1.8964
BFGS:    1 17:45:45      -28.174831        1.6877
BFGS:    2 17:45:45      -28.319602        1.2718
BFGS:    3 17:45:45      -28.440125        0.8158
BFGS:    4 17:45:45      -28.534143        0.4700
BFGS:    5 17:45:45      -28.599634        0.4220
BFGS:    6 17:45:45      -28.632572        0.5425
BFGS:    7 17:45:45      -28.641642        0.4860
BFGS:    8 17:45:45      -28.671103        0.2450
BFGS:    9 17:45:46      -28.673623        0.1596
BFGS:   10 17:45:46      -28.675222        0.1178
BFGS:   11 17:45:46      -28.676160        0.0526
BFGS:   12 17:45:46      -28.676318        0.0091
BFGS:   13 17:45:46      -28.676327        0.0012
BFGS:   14 17:45:46      -28.676327        0.0001
BFGS:   15 17:45:46      -28.676327        0.0000
BFGS:   16 17:45:46      -28.676327        0.0000
BFGS:   17 17:45:46      -28.676327        0.0000
Minimization converged after 17 steps.
Maximum force component: 8.058413826636178e-11 eV/Angstrom
Maximum stress component: 2.391172802457965e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[3.08763036e-01 8.08763036e-01 0.00000000e+00]
 [6.91236964e-01 1.91236964e-01 3.35585155e-34]
 [1.91236964e-01 3.08763036e-01 0.00000000e+00]
 [8.08763036e-01 6.91236964e-01 2.23723437e-34]]
cellpar =  Cell([[5.165701316512814, 2.5332585486381654e-36, 4.91545650350231e-33], [1.3676576293997011e-35, 5.165701316512813, -2.3104021109649916e-18], [1.416226449143553e-32, -1.1963069925266316e-18, 2.5825590387458286]])
forces =  [[-8.05841383e-11 -8.05841383e-11  3.60424115e-29]
 [ 8.05841383e-11  8.05841383e-11 -3.60434063e-29]
 [ 8.05841383e-11 -8.05841383e-11  3.60439036e-29]
 [-8.05841383e-11  8.05841383e-11 -3.60429089e-29]]
stress =  [-2.39117280e-11 -2.39117280e-11  5.93062431e-12  3.97152366e-27
  4.61966958e-34  1.02571480e-49]
energy per atom =  -7.169081731347284
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0