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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 12:45:59       -5.814456         1.925485
BFGS:    1 12:45:59       -5.969011         1.923402
BFGS:    2 12:46:00       -6.247633         1.896829
BFGS:    3 12:46:00       -6.518644         1.827495
BFGS:    4 12:46:00       -6.775424         1.707384
BFGS:    5 12:46:00       -7.009545         1.517172
BFGS:    6 12:46:00       -7.211766         1.247165
BFGS:    7 12:46:00       -7.366798         0.861173
BFGS:    8 12:46:00       -7.455229         0.337629
BFGS:    9 12:46:01       -7.466685         0.097029
BFGS:   10 12:46:01       -7.467444         0.029878
BFGS:   11 12:46:01       -7.467471         0.033429
BFGS:   12 12:46:01       -7.467890         0.046497
BFGS:   13 12:46:01       -7.469887         0.102876
BFGS:   14 12:46:01       -7.477839         0.190388
BFGS:   15 12:46:01       -7.509586         0.390805
BFGS:   16 12:46:02       -7.560292         0.559640
BFGS:   17 12:46:02       -7.631235         0.745357
BFGS:   18 12:46:02       -7.721086         0.919929
BFGS:   19 12:46:02       -7.831458         1.149894
BFGS:   20 12:46:02       -7.960001         1.310566
BFGS:   21 12:46:02       -8.111773         1.494482
BFGS:   22 12:46:03       -8.283543         1.672864
BFGS:   23 12:46:03       -8.477056         1.850109
BFGS:   24 12:46:03       -8.692147         2.016678
BFGS:   25 12:46:03       -8.928961         2.169952
BFGS:   26 12:46:03       -9.185943         2.279238
BFGS:   27 12:46:03       -9.461179         2.349731
BFGS:   28 12:46:03       -9.746228         2.277311
BFGS:   29 12:46:04      -10.035113         2.041999
BFGS:   30 12:46:04      -10.309772         1.518981
BFGS:   31 12:46:04      -10.529849         0.885025
BFGS:   32 12:46:04      -10.567712         1.625542
BFGS:   33 12:46:04      -10.599264         0.217331
BFGS:   34 12:46:04      -10.600641         0.088726
BFGS:   35 12:46:05      -10.601235         0.027555
BFGS:   36 12:46:05      -10.601280         0.001416
BFGS:   37 12:46:05      -10.601280         0.000541
BFGS:   38 12:46:05      -10.601280         0.000094
BFGS:   39 12:46:05      -10.601280         0.000000
BFGS:   40 12:46:05      -10.601280         0.000000
Minimization converged after 40 steps.
Maximum force component: 7.573490069128809e-10 eV/Angstrom
Maximum stress component: 1.5714984719609455e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[0.33333333 0.66666667 0.4375    ]
 [0.66666666 0.33333334 0.9375    ]
 [0.33333333 0.66666667 0.9375    ]
 [0.66666666 0.33333334 0.4375    ]]
cellpar =  Cell([[4.419360766088697, -2.890348552277949e-17, 3.04120976675455e-36], [-2.2096803830443483, 3.82727869192107, 3.1684904780500474e-36], [-2.344216917238524e-35, -6.262569075540422e-35, 5.131322076348039]])
forces =  [[ 1.30734785e-30 -2.51599211e-31  7.57348856e-10]
 [-1.30734785e-30  2.51599211e-31  7.57348856e-10]
 [ 2.90521745e-31 -5.03198422e-31 -7.57349007e-10]
 [-1.01682611e-30 -2.51599211e-31 -7.57349007e-10]]
stress =  [ 1.57149847e-10  1.57149847e-10  3.02660717e-11  2.09208749e-34
 -1.08708055e-33 -4.04487456e-26]
energy per atom =  -2.650320123037501
===============================================
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.