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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:43:26       -6.048012         5.766911
BFGS:    1 15:43:26       -6.671142         6.006097
BFGS:    2 15:43:26       -7.299323         5.946440
BFGS:    3 15:43:27       -7.893442         5.349332
BFGS:    4 15:43:27       -8.399009         3.836836
BFGS:    5 15:43:27       -8.747803         2.900952
BFGS:    6 15:43:27       -8.887573         2.957195
BFGS:    7 15:43:27       -9.003225         2.765894
BFGS:    8 15:43:27       -9.113504         2.423681
BFGS:    9 15:43:27       -9.200580         2.133595
BFGS:   10 15:43:27       -9.238167         0.771327
BFGS:   11 15:43:27       -9.249657         0.155341
BFGS:   12 15:43:27       -9.250575         0.146556
BFGS:   13 15:43:27       -9.252399         0.245564
BFGS:   14 15:43:27       -9.259970         0.839415
BFGS:   15 15:43:27       -9.272394         1.467070
BFGS:   16 15:43:27       -9.244472         2.424764
BFGS:   17 15:43:27       -9.320732         0.408249
BFGS:   18 15:43:27       -9.342698         0.427123
BFGS:   19 15:43:27       -9.378895         1.002176
BFGS:   20 15:43:27       -9.414853         1.548828
BFGS:   21 15:43:27       -9.450735         2.049142
BFGS:   22 15:43:27       -9.486402         2.503363
BFGS:   23 15:43:27       -9.521728         2.914102
BFGS:   24 15:43:27       -9.556740         3.273106
BFGS:   25 15:43:27       -9.591558         3.572645
BFGS:   26 15:43:27       -9.626441         3.818914
BFGS:   27 15:43:27       -9.661669         3.979046
BFGS:   28 15:43:27       -9.698044         4.059815
BFGS:   29 15:43:27       -9.736360         4.016025
BFGS:   30 15:43:27       -9.779410         3.814146
BFGS:   31 15:43:27       -9.833965         3.331047
BFGS:   32 15:43:27       -9.923635         2.136844
BFGS:   33 15:43:27      -10.072829         1.489584
BFGS:   34 15:43:27      -10.172995         1.164581
BFGS:   35 15:43:27      -10.234203         0.739557
BFGS:   36 15:43:27      -10.238850         0.310748
BFGS:   37 15:43:27      -10.240205         0.120274
BFGS:   38 15:43:27      -10.240342         0.014433
BFGS:   39 15:43:27      -10.240344         0.005664
BFGS:   40 15:43:27      -10.240344         0.000356
BFGS:   41 15:43:27      -10.240344         0.000126
BFGS:   42 15:43:27      -10.240344         0.000002
BFGS:   43 15:43:27      -10.240344         0.000000
BFGS:   44 15:43:27      -10.240344         0.000000
Minimization converged after 44 steps.
Maximum force component: 1.6155581604763384e-10 eV/Angstrom
Maximum stress component: 1.7181898821906647e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Te']
basis =  [[0.    0.    0.875]
 [0.    0.5   0.375]]
cellpar =  Cell([2.666535499900948, 4.578965504665405, 2.6954967756157773])
forces =  [[ 0.00000000e+00  0.00000000e+00  1.61555816e-10]
 [ 0.00000000e+00  0.00000000e+00 -1.61555304e-10]]
stress =  [-1.71818988e-10  6.82579275e-11 -1.61393686e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -5.12017212250098
===============================================
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_oP2_47_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.