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_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== 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 11:56:48       -8.551231         0.426338
BFGS:    1 11:56:48       -8.557875         0.393700
BFGS:    2 11:56:48       -8.592247         0.111351
BFGS:    3 11:56:48       -8.595275         0.024420
BFGS:    4 11:56:48       -8.595323         0.018496
BFGS:    5 11:56:48       -8.595352         0.009821
BFGS:    6 11:56:48       -8.595366         0.008156
BFGS:    7 11:56:48       -8.595369         0.007371
BFGS:    8 11:56:48       -8.595371         0.006058
BFGS:    9 11:56:48       -8.595375         0.005723
BFGS:   10 11:56:49       -8.595381         0.005468
BFGS:   11 11:56:49       -8.595386         0.003107
BFGS:   12 11:56:49       -8.595387         0.000834
BFGS:   13 11:56:49       -8.595387         0.000165
BFGS:   14 11:56:49       -8.595387         0.000009
BFGS:   15 11:56:49       -8.595387         0.000001
BFGS:   16 11:56:49       -8.595387         0.000000
BFGS:   17 11:56:49       -8.595387         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.889589318349039e-10 eV/Angstrom
Maximum stress component: 1.1393327178913943e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 2.11235265e-13]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.5855018593959915, -6.969246575082687e-18, -2.1314089269645596e-36], [-2.2927509296979958, 3.9711610993377073, -5.156389229087338e-38], [1.917176540597532e-36, -1.2636153890536488e-36, 7.488093180236005]])
forces =  [[-3.06153652e-31  8.15805661e-33  1.88958932e-10]
 [ 5.65206742e-32 -9.78966794e-32  1.88958932e-10]
 [ 3.95644719e-31 -1.63161132e-31 -1.88958892e-10]
 [-2.16662584e-31  1.14212793e-31 -1.88958892e-10]]
stress =  [ 6.01249250e-13  6.01249250e-13  1.13933272e-11  5.52675803e-34
  2.39315643e-34 -7.86973335e-29]
energy per atom =  -2.148846835800359
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0