element(s):
['Zr']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.232', '1.6019183']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.232, 0, 0], [-1.616, 2.7989941050313, 0], [0, 0, 5.1774]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:12:30      -12.935983        0.2356
BFGS:    1 15:12:30      -12.937451        0.1547
BFGS:    2 15:12:30      -12.938543        0.0153
BFGS:    3 15:12:30      -12.938547        0.0147
BFGS:    4 15:12:30      -12.938567        0.0037
BFGS:    5 15:12:30      -12.938568        0.0009
BFGS:    6 15:12:30      -12.938568        0.0000
BFGS:    7 15:12:30      -12.938568        0.0000
BFGS:    8 15:12:30      -12.938568        0.0000
BFGS:    9 15:12:30      -12.938568        0.0000
Minimization converged after 9 steps.
Maximum force component: 5.448727503786133e-32 eV/Angstrom
Maximum stress component: 1.511887963048905e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.214933034195574, 2.872654787798993e-18, -1.538718342592251e-39], [-1.607466517097787, 2.7842136790791527, -4.545148857127213e-39], [2.399547886422331e-39, -9.91726533578715e-39, 5.172576703752635]])
forces =  [[-5.44872750e-32  2.57385624e-32  4.25046202e-32]
 [ 4.78827569e-32 -3.71779234e-32 -4.25046202e-32]]
stress =  [ 1.51188796e-11  1.51188796e-11  1.25071418e-11  1.14116829e-33
  9.88280726e-34 -1.29614222e-27]
energy per atom =  -6.469283843430565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0