element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6015']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.6015, 0, 0], [0, 6.6015, 0], [0, 0, 6.6015]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:13:11      -17.104127        0.3974
BFGS:    1 14:13:11      -17.110770        0.3827
BFGS:    2 14:13:11      -17.158247        0.2489
BFGS:    3 14:13:11      -17.185028        0.1067
BFGS:    4 14:13:11      -17.190759        0.0057
BFGS:    5 14:13:11      -17.190775        0.0001
BFGS:    6 14:13:11      -17.190775        0.0000
BFGS:    7 14:13:11      -17.190775        0.0000
Minimization converged after 7 steps.
Maximum force component: 4.829243365688303e-31 eV/Angstrom
Maximum stress component: 1.1239374579268672e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis =  [[0.00000000e+00 3.85189907e-34 0.00000000e+00]
 [3.85175700e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.82371797e-34]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.484878919852638, -6.334512304028167e-34, 3.569329249449333e-34], [7.934300105465392e-35, 6.484878919852638, -4.2303985838251884e-20], [-1.0654182687564092e-33, -4.230398583825186e-20, 6.484878919852638]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.41986825e-68  1.35790855e-54 -2.08157042e-34]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.19729216e-31 -1.59864608e-31 -4.82924337e-31]
 [ 2.48955822e-31 -7.32712787e-32 -4.77095939e-31]
 [-1.63195121e-31  2.66441013e-32 -6.66102533e-32]
 [ 4.52949723e-31 -7.66017913e-32 -7.99323040e-32]]
stress =  [-1.12393746e-13 -1.12393746e-13 -1.12393746e-13  5.45860554e-30
  3.90800808e-34 -1.21817599e-50]
energy per atom =  -2.1488468358003594
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0