element(s):
['Cd', 'Se']
AFLOW prototype label:
AB2_cP12_205_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7272', '0.39716909']
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.        ]
 [0.39716909 0.39716909 0.39716909]]
spacegroup =  205
cell =  [[6.7272, 0, 0], [0, 6.7272, 0], [0, 0, 6.7272]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:07:35      -27.862663         0.419320
BFGS:    1 13:07:35      -27.886713         0.353013
BFGS:    2 13:07:35      -27.930763         0.183098
BFGS:    3 13:07:35      -27.933068         0.155415
BFGS:    4 13:07:35      -27.936741         0.116438
BFGS:    5 13:07:35      -27.943352         0.139796
BFGS:    6 13:07:35      -27.952879         0.140283
BFGS:    7 13:07:35      -27.960135         0.075107
BFGS:    8 13:07:35      -27.961756         0.014316
BFGS:    9 13:07:35      -27.961885         0.003106
BFGS:   10 13:07:35      -27.961893         0.000111
BFGS:   11 13:07:35      -27.961893         0.000004
BFGS:   12 13:07:35      -27.961893         0.000000
BFGS:   13 13:07:35      -27.961893         0.000000
Minimization converged after 13 steps.
Maximum force component: 8.277363924342655e-12 eV/Angstrom
Maximum stress component: 1.90565913817153e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.         0.         0.        ]
 [0.5        0.         0.5       ]
 [0.         0.5        0.5       ]
 [0.5        0.5        0.        ]
 [0.39630866 0.39630866 0.39630866]
 [0.10369134 0.60369134 0.89630866]
 [0.60369134 0.89630866 0.10369134]
 [0.89630866 0.10369134 0.60369134]
 [0.60369134 0.60369134 0.60369134]
 [0.89630866 0.39630866 0.10369134]
 [0.39630866 0.10369134 0.89630866]
 [0.10369134 0.89630866 0.39630866]]
cellpar =  Cell([[6.8061689123322235, -1.6705866282801948e-36, 0.0], [-1.0444895486947253e-36, 6.8061689123322235, 0.0], [0.0, 0.0, 6.8061689123322235]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-8.27736392e-12 -8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12  8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12 -8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12  8.27736392e-12  8.27736392e-12]
 [ 8.27736392e-12  8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12 -8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12  8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12 -8.27736392e-12 -8.27736392e-12]]
stress =  [-1.90565914e-12 -1.90565914e-12 -1.90565914e-12  0.00000000e+00
  0.00000000e+00 -5.32163409e-34]
energy per atom =  -2.3301577098012687
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0