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:
Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_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 14:16:48      -12.343374         0.264431
BFGS:    1 14:16:48      -12.344354         0.221293
BFGS:    2 14:16:48      -12.347286         0.065470
BFGS:    3 14:16:48      -12.347416         0.049378
BFGS:    4 14:16:48      -12.347554         0.012807
BFGS:    5 14:16:48      -12.347561         0.002995
BFGS:    6 14:16:48      -12.347561         0.000074
BFGS:    7 14:16:48      -12.347561         0.000005
BFGS:    8 14:16:48      -12.347561         0.000000
BFGS:    9 14:16:48      -12.347561         0.000000
Minimization converged after 9 steps.
Maximum force component: 1.6513432525456625e-32 eV/Angstrom
Maximum stress component: 1.5732533853571763e-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([[3.2153491434583232, 2.0261363610479404e-18, -1.9121664756655133e-37], [-1.6076745717291616, 2.7845740402714427, -3.955299820205273e-37], [1.514500441646566e-36, 4.995252635726408e-36, 5.250643164152068]])
forces =  [[-9.90805952e-33  1.14408417e-32 -1.42868388e-69]
 [-1.65134325e-32  5.72042083e-33 -2.69048549e-71]]
stress =  [-3.45082094e-12 -3.45082094e-12 -1.57325339e-11  4.78601940e-34
 -1.44498116e-34  2.64346389e-28]
energy per atom =  -6.173780690979843
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0