element(s):
['Cd', 'S']
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:
['4.189', '1.6254237', '5.9156625e-05', '0.37694084']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'S']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 5.9156625e-05]
 [3.3333333e-01 6.6666667e-01 3.7694084e-01]]
spacegroup =  186
cell =  [[4.189, 0, 0], [-2.0945, 3.627780416453, 0], [0, 0, 6.8089]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:57:34       -5.394499         1.661890
BFGS:    1 12:57:34       -5.508710         1.645213
BFGS:    2 12:57:34       -5.743074         1.582949
BFGS:    3 12:57:34       -5.964381         1.478314
BFGS:    4 12:57:34       -6.164886         1.312904
BFGS:    5 12:57:34       -6.335157         1.076097
BFGS:    6 12:57:34       -6.464878         0.810504
BFGS:    7 12:57:34       -6.540233         0.381629
BFGS:    8 12:57:34       -6.551821         0.136480
BFGS:    9 12:57:34       -6.552891         0.112154
BFGS:   10 12:57:34       -6.553454         0.137580
BFGS:   11 12:57:34       -6.568957         0.625163
BFGS:   12 12:57:34       -6.579936         1.043321
BFGS:   13 12:57:34       -6.596098         1.059384
BFGS:   14 12:57:34       -6.651857         0.788354
BFGS:   15 12:57:34       -6.707547         0.734223
BFGS:   16 12:57:34       -6.782874         0.888380
BFGS:   17 12:57:34       -6.870130         1.011545
BFGS:   18 12:57:34       -6.972739         1.151485
BFGS:   19 12:57:34       -7.090875         1.302934
BFGS:   20 12:57:34       -7.225021         1.445991
BFGS:   21 12:57:34       -7.376937         1.596858
BFGS:   22 12:57:34       -7.546358         1.742838
BFGS:   23 12:57:34       -7.733610         1.877314
BFGS:   24 12:57:34       -7.937712         1.983899
BFGS:   25 12:57:34       -8.156550         2.044099
BFGS:   26 12:57:34       -8.383501         1.993963
BFGS:   27 12:57:34       -8.610595         1.785964
BFGS:   28 12:57:34       -8.819260         1.301501
BFGS:   29 12:57:34       -8.972884         0.593049
BFGS:   30 12:57:34       -8.992017         0.981031
BFGS:   31 12:57:34       -9.006471         0.133591
BFGS:   32 12:57:34       -9.007590         0.087398
BFGS:   33 12:57:34       -9.007939         0.014068
BFGS:   34 12:57:34       -9.007948         0.001973
BFGS:   35 12:57:34       -9.007948         0.000069
BFGS:   36 12:57:34       -9.007948         0.000001
BFGS:   37 12:57:34       -9.007948         0.000000
Minimization converged after 37 steps.
Maximum force component: 1.1461829388714153e-08 eV/Angstrom
Maximum stress component: 2.7505551508655195e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'S', 'S']
basis =  [[0.33333333 0.66666667 0.9385    ]
 [0.66666666 0.33333334 0.4385    ]
 [0.33333333 0.66666667 0.4385    ]
 [0.66666666 0.33333334 0.9385    ]]
cellpar =  Cell([[4.024769277152785, 6.103407090871807e-17, -1.689278842447239e-36], [-2.0123846385763926, 3.485552438385446, 5.512483099962363e-37], [-1.3749168849382618e-35, 3.9054809565362476e-36, 4.665558081139479]])
forces =  [[ 3.37774442e-44 -9.59455560e-45 -1.14618294e-08]
 [ 3.37774442e-44 -9.59455560e-45 -1.14618294e-08]
 [ 8.59891266e-31 -5.72836677e-31  1.14618282e-08]
 [-6.61454820e-31  2.29134671e-31  1.14618282e-08]]
stress =  [-2.75055515e-10 -2.75055515e-10  2.26374228e-10  3.01979061e-45
  2.44164948e-46 -8.68217407e-26]
energy per atom =  -2.2519870623243152
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.