element(s):
['Ta']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3551']
model name:
Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.3551, 0, 0], [0, 3.3551, 0], [0, 0, 3.3551]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:24:05       -0.013436         0.002558
BFGS:    1 16:24:06       -0.013436         0.002556
BFGS:    2 16:24:06       -0.013596         0.000615
BFGS:    3 16:24:06       -0.013597         0.000109
BFGS:    4 16:24:06       -0.013597         0.000003
BFGS:    5 16:24:06       -0.013597         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1624283557470029e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.2957330007132626, 8.730937887429673e-33, 3.453646986940302e-33], [2.4965186323488324e-33, 3.2957330007132626, -5.9789100895344645e-19], [-2.0322196039682165e-33, -5.978910089534432e-19, 3.2957330007132626]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.16242836e-10  1.16242836e-10  1.16242836e-10 -1.45943497e-29
 -2.42417810e-36 -1.89194252e-53]
energy per atom =  -0.006798679755574795
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0