element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/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:
['3.0643', '2.0790393', '1.0066899', '0.10100146', '0.14899854']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.         0.         0.10100146]
 [0.         0.5        0.14899854]]
spacegroup =  25
cell =  [[3.0643, 0, 0], [0, 6.3708, 0], [0, 0, 3.0848]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:43:13       -3.617883         1.859719
BFGS:    1 15:43:13       -3.676063         1.695034
BFGS:    2 15:43:14       -3.762945         1.274224
BFGS:    3 15:43:14       -3.817962         0.682375
BFGS:    4 15:43:14       -3.835347         0.115535
BFGS:    5 15:43:14       -3.835961         0.092695
BFGS:    6 15:43:14       -3.836334         0.089837
BFGS:    7 15:43:14       -3.838221         0.069223
BFGS:    8 15:43:14       -3.839805         0.113653
BFGS:    9 15:43:14       -3.840318         0.111047
BFGS:   10 15:43:14       -3.840745         0.074142
BFGS:   11 15:43:14       -3.840894         0.043596
BFGS:   12 15:43:14       -3.840998         0.018850
BFGS:   13 15:43:14       -3.841016         0.016978
BFGS:   14 15:43:14       -3.841022         0.013370
BFGS:   15 15:43:14       -3.841028         0.008695
BFGS:   16 15:43:14       -3.841033         0.006774
BFGS:   17 15:43:14       -3.841034         0.002243
BFGS:   18 15:43:14       -3.841034         0.000222
BFGS:   19 15:43:14       -3.841034         0.000020
BFGS:   20 15:43:14       -3.841034         0.000001
BFGS:   21 15:43:14       -3.841034         0.000000
BFGS:   22 15:43:14       -3.841034         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.5692127554703238e-10 eV/Angstrom
Maximum stress component: 3.881475365670631e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Te']
basis =  [[0.    0.    0.125]
 [0.    0.5   0.125]]
cellpar =  Cell([3.142288115428194, 5.831772893679179, 3.1422881155276485])
forces =  [[ 0.00000000e+00  0.00000000e+00  1.56921276e-10]
 [ 0.00000000e+00  0.00000000e+00 -1.56918214e-10]]
stress =  [ 2.28016011e-11 -1.79729630e-11  3.88147537e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -1.9205171854531817
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.