element(s):
['Cd', 'Se']
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:
['6.1809']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.1809, 0, 0], [0, 6.1809, 0], [0, 0, 6.1809]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:43:35      -20.026207         0.568904
BFGS:    1 13:43:36      -20.039796         0.545792
BFGS:    2 13:43:36      -20.110684         0.397633
BFGS:    3 13:43:37      -20.158369         0.236499
BFGS:    4 13:43:37      -20.181020         0.063324
BFGS:    5 13:43:38      -20.183839         0.003614
BFGS:    6 13:43:39      -20.183844         0.000393
BFGS:    7 13:43:39      -20.183844         0.000000
BFGS:    8 13:43:40      -20.183844         0.000000
Minimization converged after 8 steps.
Maximum force component: 3.383359034285145e-31 eV/Angstrom
Maximum stress component: 7.672801068834661e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se']
basis =  [[2.56349771e-34 0.00000000e+00 2.56774986e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.60903213e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [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([[6.043831818238826, 2.5930735552025594e-33, -7.118629950272307e-34], [4.216824294818198e-33, 6.043831818238826, 1.880062945122758e-19], [2.2664224256725087e-34, 1.8800629451227587e-19, 6.043831818238826]])
forces =  [[-1.24159965e-32  9.31199734e-33 -9.31199734e-33]
 [ 3.10399911e-33 -3.86226082e-52 -1.24159965e-32]
 [-6.20799823e-33  1.24159965e-32 -1.24159965e-32]
 [ 3.86576748e-66  6.20799823e-33 -1.24159965e-32]
 [ 6.20799823e-33 -1.61407954e-31 -3.04191913e-31]
 [-1.55199956e-31 -1.14847967e-31 -3.38335903e-31]
 [-8.69119752e-32 -3.04191913e-31  1.05535970e-31]
 [-1.24159965e-32 -1.17951966e-31  2.23487936e-31]]
stress =  [ 7.67280107e-13  7.67280107e-13  7.67280107e-13 -3.19333045e-29
 -5.62398907e-35  1.89583375e-51]
energy per atom =  -2.5229805266771868
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0