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:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== 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 12:57:36       -8.217189         0.280274
BFGS:    1 12:57:36       -8.220001         0.262426
BFGS:    2 12:57:36       -8.239712         0.039798
BFGS:    3 12:57:36       -8.240167         0.021728
BFGS:    4 12:57:36       -8.240193         0.017549
BFGS:    5 12:57:36       -8.240240         0.005929
BFGS:    6 12:57:36       -8.240241         0.005903
BFGS:    7 12:57:36       -8.240256         0.001878
BFGS:    8 12:57:36       -8.240256         0.000517
BFGS:    9 12:57:36       -8.240257         0.000022
BFGS:   10 12:57:36       -8.240257         0.000001
BFGS:   11 12:57:36       -8.240257         0.000000
BFGS:   12 12:57:36       -8.240257         0.000000
Minimization converged after 12 steps.
Maximum force component: 2.5482330805636365e-10 eV/Angstrom
Maximum stress component: 5.957613969456113e-12 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 1.96287990e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.600733752191394, 5.7356406389300064e-18, -5.1232304804873694e-37], [-2.300366876095697, 3.9843523054462477, 2.8655410217584685e-37], [3.250246716499367e-36, 6.522224009060072e-36, 7.512966756771969]])
forces =  [[-1.10241220e-46 -2.21219493e-46 -2.54823308e-10]
 [-1.10241220e-46 -2.21219493e-46 -2.54823308e-10]
 [-9.45140363e-32  9.82218677e-32  2.54823308e-10]
 [ 1.13416844e-31 -6.54812451e-32  2.54823308e-10]]
stress =  [ 2.25449298e-12  2.25449298e-12 -5.95761397e-12 -8.57847366e-36
 -1.48583522e-35  4.85652074e-28]
energy per atom =  -2.06006412940614
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0