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 19:05:46      -20.026207         0.568904
BFGS:    1 19:05:46      -20.039796         0.545792
BFGS:    2 19:05:46      -20.110684         0.397633
BFGS:    3 19:05:46      -20.158369         0.236499
BFGS:    4 19:05:46      -20.181020         0.063324
BFGS:    5 19:05:46      -20.183839         0.003614
BFGS:    6 19:05:46      -20.183844         0.000393
BFGS:    7 19:05:46      -20.183844         0.000000
BFGS:    8 19:05:46      -20.183844         0.000000
Minimization converged after 8 steps.
Maximum force component: 8.56703755470367e-31 eV/Angstrom
Maximum stress component: 7.672803426130395e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se']
basis =  [[2.56349059e-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, 3.442780391433432e-33, 2.1380011449733625e-33], [-8.189684553788072e-33, 6.043831818238826, 1.875139079789399e-19], [3.907865141400434e-34, 1.8751390797894014e-19, 6.043831818238826]])
forces =  [[ 6.20799823e-33  9.31199734e-33  2.88910920e-52]
 [ 1.24159965e-32  6.20799823e-33  1.92607280e-52]
 [ 1.24159965e-32  6.20799823e-33  1.92607280e-52]
 [ 6.20799823e-33  6.20799823e-33  1.92607280e-52]
 [-1.86239947e-32 -2.54527927e-31 -8.56703755e-31]
 [-2.23487936e-31  1.61407954e-31 -3.60063897e-31]
 [ 5.19919852e-32 -1.30367963e-31  1.92447945e-31]
 [-2.29695934e-31  1.86239947e-31  8.00831771e-31]]
stress =  [ 7.67280343e-13  7.67280343e-13  7.67280343e-13  1.00749733e-28
 -2.81199453e-35 -1.91307074e-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