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_Polymorphic_Zhou_2004_CuTa__SM_453737875254_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 17:58:31      -27.936665         3.435410
BFGS:    1 17:58:31      -28.248177         3.189934
BFGS:    2 17:58:31      -28.523021         2.725482
BFGS:    3 17:58:31      -28.738677         2.023152
BFGS:    4 17:58:31      -28.880512         1.093346
BFGS:    5 17:58:31      -28.941419         0.481568
BFGS:    6 17:58:31      -28.957340         0.515622
BFGS:    7 17:58:31      -29.035500         1.006526
BFGS:    8 17:58:31      -29.087900         1.606268
BFGS:    9 17:58:32      -29.131706         1.431682
BFGS:   10 17:58:32      -29.183578         0.246278
BFGS:   11 17:58:32      -29.184546         0.072167
BFGS:   12 17:58:32      -29.184743         0.053493
BFGS:   13 17:58:32      -29.184926         0.012548
BFGS:   14 17:58:32      -29.184933         0.002792
BFGS:   15 17:58:32      -29.184933         0.000174
BFGS:   16 17:58:32      -29.184933         0.000004
BFGS:   17 17:58:32      -29.184933         0.000000
BFGS:   18 17:58:32      -29.184933         0.000000
Minimization converged after 18 steps.
Maximum force component: 9.395494968230681e-11 eV/Angstrom
Maximum stress component: 6.37725221214027e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[3.12623539e-01 8.12623539e-01 0.00000000e+00]
 [6.87376461e-01 1.87376461e-01 3.76584971e-34]
 [1.87376461e-01 3.12623539e-01 0.00000000e+00]
 [8.12623539e-01 6.87376461e-01 3.01267977e-34]]
cellpar =  Cell([[5.152532138469061, 1.103354759845518e-34, -2.518057921230838e-34], [2.1111615468422803e-35, 5.152532138469061, 6.1557037397688196e-18], [9.639285266355024e-33, 3.118780288968964e-18, 2.557098783749163]])
forces =  [[-9.39549497e-11 -9.39549497e-11 -1.12253407e-28]
 [ 9.39549497e-11  9.39549497e-11  1.12242572e-28]
 [ 9.39549497e-11 -9.39549497e-11 -1.12251437e-28]
 [-9.39549497e-11  9.39549497e-11  1.12240602e-28]]
stress =  [-3.65304428e-11 -3.65304428e-11 -6.37725221e-11 -4.34344806e-27
  7.84972478e-44  1.58818731e-61]
energy per atom =  -7.296234368919166
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0