element(s):
['Zr']
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:
['3.5751']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.5751, 0, 0], [0, 3.5751, 0], [0, 0, 3.5751]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:15:29      -12.790730        0.0634
BFGS:    1 18:15:29      -12.790883        0.0488
BFGS:    2 18:15:29      -12.791105        0.0010
BFGS:    3 18:15:29      -12.791105        0.0000
BFGS:    4 18:15:29      -12.791105        0.0000
BFGS:    5 18:15:29      -12.791105        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.142455300047374e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.5681609745668172, -2.54298632650953e-32, 3.7047254646147205e-32], [-2.3604970626505154e-32, 3.5681609745668172, 1.1676334033485971e-18], [7.235713034913584e-33, 1.167633403348626e-18, 3.5681609745668172]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.14245530e-13 -8.14245530e-13 -8.14245530e-13  4.28708196e-28
  5.27958620e-61  8.17219514e-61]
energy per atom =  -6.395552557917509
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0