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_CdTe__SM_509819366101_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       -8.486065        1.0769
BFGS:    1 15:42:58       -8.531150        0.9377
BFGS:    2 15:42:58       -8.637463        0.5199
BFGS:    3 15:42:58       -8.686956        0.1642
BFGS:    4 15:42:58       -8.692305        0.0223
BFGS:    5 15:42:58       -8.692372        0.0164
BFGS:    6 15:42:58       -8.692390        0.0105
BFGS:    7 15:42:58       -8.692403        0.0096
BFGS:    8 15:42:58       -8.692406        0.0093
BFGS:    9 15:42:58       -8.692410        0.0079
BFGS:   10 15:42:58       -8.692416        0.0071
BFGS:   11 15:42:58       -8.692426        0.0068
BFGS:   12 15:42:58       -8.692433        0.0039
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 15:42:58       -8.692436        0.0000
BFGS:   18 15:42:58       -8.692436        0.0000
Minimization converged after 18 steps.
Maximum force component: 1.4573246654575598e-09 eV/Angstrom
Maximum stress component: 4.3547092347814793e-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([[4.828740400571752, 4.23994760138315e-17, -2.939742623262658e-37], [-2.414370200285876, 4.181811855175382, -5.576007012281584e-37], [6.46188331904437e-36, -9.267968205768043e-36, 7.885300054682749]])
forces =  [[-4.95990172e-32  8.59080179e-32  1.45732466e-09]
 [ 7.93584276e-32 -1.71216617e-45  1.45732466e-09]
 [-1.09117838e-31  5.15448107e-32 -1.45732467e-09]
 [ 1.19037641e-31 -6.87264143e-32 -1.45732467e-09]]
stress =  [-6.74472113e-13 -6.74472113e-13  4.35470923e-11 -9.29328564e-46
  4.31625520e-34  2.55445623e-28]
energy per atom =  -2.1731089669066104
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0