element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6643', '1.6375662', '6.1292041e-05', '0.37493871']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.33333333 0.66666667 0.50006129]
 [0.33333333 0.66666667 0.87493871]]
spacegroup =  186
cell =  [[4.6643, 0, 0], [-2.33215, 4.0394022908718, 0], [0, 0, 7.6381]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:42:58       -8.486066        1.0770
BFGS:    1 15:42:58       -8.531156        0.9376
BFGS:    2 15:42:58       -8.637470        0.5199
BFGS:    3 15:42:58       -8.686960        0.1640
BFGS:    4 15:42:58       -8.692306        0.0222
BFGS:    5 15:42:58       -8.692372        0.0165
BFGS:    6 15:42:58       -8.692390        0.0105
BFGS:    7 15:42:58       -8.692404        0.0095
BFGS:    8 15:42:58       -8.692406        0.0093
BFGS:    9 15:42:58       -8.692410        0.0081
BFGS:   10 15:42:58       -8.692417        0.0071
BFGS:   11 15:42:58       -8.692426        0.0068
BFGS:   12 15:42:58       -8.692433        0.0038
BFGS:   13 15:42:58       -8.692436        0.0009
BFGS:   14 15:42:58       -8.692436        0.0002
BFGS:   15 15:42:58       -8.692436        0.0000
BFGS:   16 15:42:58       -8.692436        0.0000
BFGS:   17 15:42:59       -8.692436        0.0000
BFGS:   18 15:42:59       -8.692436        0.0000
Minimization converged after 18 steps.
Maximum force component: 6.392446235976151e-10 eV/Angstrom
Maximum stress component: 2.3407394042725447e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[0.33333333 0.66666667 0.5       ]
 [0.66666666 0.33333334 1.        ]
 [0.33333333 0.66666667 0.875     ]
 [0.66666666 0.33333334 0.375     ]]
cellpar =  Cell([[4.82871864897791, -1.1075556621175363e-17, -9.534883194920586e-37], [-2.414359324488955, 4.181793017742547, 1.2220724965206391e-36], [-1.1368753268778418e-36, -4.078862196605172e-37, 7.885264534457367]])
forces =  [[-9.21644971e-47 -3.30666234e-47  6.39244623e-10]
 [-9.21644971e-47 -3.30666234e-47  6.39244623e-10]
 [ 9.21644971e-47  3.30666234e-47 -6.39244624e-10]
 [ 9.21644971e-47  3.30666234e-47 -6.39244624e-10]]
stress =  [ 1.98473436e-12  1.98473436e-12  2.34073940e-11 -1.55750847e-35
  1.88837866e-34  9.00874486e-28]
energy per atom =  -2.1731090000261775
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0