element(s):
['Cd']
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:
['3.0419', '1.8324403']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.0419, 0, 0], [-1.52095, 2.6343626757719, 0], [0, 0, 5.5741]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:48:57       -2.117344        1.0588
BFGS:    1 14:48:57       -2.146186        1.0322
BFGS:    2 14:48:57       -2.216608        0.8362
BFGS:    3 14:48:57       -2.256992        0.4938
BFGS:    4 14:48:57       -2.268438        0.1116
BFGS:    5 14:48:57       -2.268902        0.0822
BFGS:    6 14:48:57       -2.269325        0.0656
BFGS:    7 14:48:57       -2.269545        0.0260
BFGS:    8 14:48:57       -2.269572        0.0037
BFGS:    9 14:48:58       -2.269573        0.0003
BFGS:   10 14:48:58       -2.269573        0.0000
BFGS:   11 14:48:58       -2.269573        0.0000
BFGS:   12 14:48:58       -2.269573        0.0000
Minimization converged after 12 steps.
Maximum force component: 1.5544038460023304e-31 eV/Angstrom
Maximum stress component: 1.0513356343257287e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.1527055494110763, 1.1839957835676883e-17, 1.7523348084702375e-37], [-1.5763527747055381, 2.730323096442166, 1.0518998156193291e-36], [-1.7526240283004378e-38, -5.382142349680263e-36, 5.119142671314011]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.55440385e-31  8.97435479e-32  2.88153249e-68]]
stress =  [ 1.05133563e-12  1.05133563e-12 -3.86185098e-13  1.91073863e-33
  2.54576646e-34 -4.57377070e-29]
energy per atom =  -1.1347865613402524
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0