element(s):
['Ta']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2656']
model name:
Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2656, 0, 0], [0, 4.2656, 0], [0, 0, 4.2656]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:17:34      -31.254404         1.010314
BFGS:    1 15:17:34      -31.295995         0.909861
BFGS:    2 15:17:34      -31.403832         0.515121
BFGS:    3 15:17:34      -31.446198         0.033532
BFGS:    4 15:17:34      -31.446353         0.003796
BFGS:    5 15:17:34      -31.446355         0.000025
BFGS:    6 15:17:34      -31.446355         0.000000
BFGS:    7 15:17:34      -31.446355         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.265637494821943e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.140231167860895, 1.4140620830826953e-32, -1.2872621372280021e-33], [1.5617823691741836e-32, 4.140231167860894, -5.516221452031516e-18], [8.260727712343043e-33, -5.5162214520315226e-18, 4.140231167860895]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.26563749e-15 -5.26563749e-15 -5.26563749e-15 -1.57948942e-31
  3.74515719e-36  5.33730476e-52]
energy per atom =  -7.861588867863565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0