element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP6_152_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5888', '2.2875479', '0.54937094', '0.52237486']
model name:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.54937094 0.         0.33333333]
 [0.52237486 0.         0.83333333]]
spacegroup =  152
cell =  [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:54:39      -10.603193        0.2687
BFGS:    1 15:54:39      -10.609143        0.2537
BFGS:    2 15:54:39      -10.657725        0.1078
BFGS:    3 15:54:39      -10.662366        0.1094
BFGS:    4 15:54:39      -10.662825        0.1097
BFGS:    5 15:54:39      -10.671247        0.1087
BFGS:    6 15:54:39      -10.676559        0.1013
BFGS:    7 15:54:39      -10.679064        0.0902
BFGS:    8 15:54:39      -10.679853        0.0812
BFGS:    9 15:54:39      -10.680232        0.0743
BFGS:   10 15:54:39      -10.681110        0.0559
BFGS:   11 15:54:39      -10.682505        0.0608
BFGS:   12 15:54:39      -10.683974        0.0525
BFGS:   13 15:54:39      -10.684722        0.0413
BFGS:   14 15:54:39      -10.685012        0.0411
BFGS:   15 15:54:39      -10.685225        0.0391
BFGS:   16 15:54:39      -10.685803        0.0520
BFGS:   17 15:54:39      -10.687209        0.0713
BFGS:   18 15:54:39      -10.689741        0.0873
BFGS:   19 15:54:39      -10.693088        0.0790
BFGS:   20 15:54:39      -10.699085        0.0436
BFGS:   21 15:54:39      -10.701866        0.0101
BFGS:   22 15:54:39      -10.702221        0.0039
BFGS:   23 15:54:39      -10.702467        0.0069
BFGS:   24 15:54:39      -10.703605        0.0153
BFGS:   25 15:54:39      -10.707275        0.0258
BFGS:   26 15:54:39      -10.714724        0.0380
BFGS:   27 15:54:39      -10.726299        0.0497
BFGS:   28 15:54:39      -10.741245        0.0571
BFGS:   29 15:54:39      -10.757485        0.0555
BFGS:   30 15:54:39      -10.771461        0.0399
BFGS:   31 15:54:39      -10.778056        0.0149
BFGS:   32 15:54:39      -10.778129        0.0029
BFGS:   33 15:54:39      -10.778134        0.0017
BFGS:   34 15:54:39      -10.778137        0.0012
BFGS:   35 15:54:39      -10.778139        0.0002
BFGS:   36 15:54:39      -10.778139        0.0000
BFGS:   37 15:54:39      -10.778139        0.0000
BFGS:   38 15:54:39      -10.778139        0.0000
BFGS:   39 15:54:39      -10.778139        0.0000
Minimization converged after 39 steps.
Maximum force component: 2.3406498949426514e-09 eV/Angstrom
Maximum stress component: 6.937043577733086e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[6.66666667e-01 5.13287849e-32 3.33333330e-01]
 [1.00000000e+00 6.66666667e-01 6.66666663e-01]
 [3.33333333e-01 3.33333333e-01 9.99999997e-01]
 [6.66666667e-01 3.24309349e-33 8.33333330e-01]
 [1.97780717e-16 6.66666667e-01 1.66666663e-01]
 [3.33333333e-01 3.33333333e-01 4.99999997e-01]]
cellpar =  Cell([[4.490723035590532, 8.372339863077087e-19, 5.216113278209745e-38], [-2.245361517795266, 3.8890802301813734, 2.957366202549063e-37], [1.2339754808565854e-37, 2.6284314832020593e-36, 10.999980018776004]])
forces =  [[ 1.57568484e-10  2.93764921e-29 -9.03901479e-32]
 [-7.87842419e-11  1.36458310e-10 -9.03901479e-32]
 [-7.87842419e-11 -1.36458310e-10 -1.80780296e-31]
 [-2.34064989e-09 -4.36382210e-28 -2.71873703e-47]
 [ 1.17032495e-09 -2.02706227e-09 -4.51950739e-32]
 [ 1.17032495e-09  2.02706227e-09  1.81330898e-46]]
stress =  [-6.93704358e-11 -6.93704358e-11  1.95080382e-12  1.94482362e-47
  1.80643595e-48  1.34268489e-26]
energy per atom =  -1.7963565535509536
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.