element(s):
['Te']
AFLOW prototype label:
A_oP4_26_2a
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1928', '1.4212917', '2.8468429', '0.52848987', '0.76041348', '0.98792313', '0.0095865201']
model name:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Te']
representative atom coordinates =  [[0.         0.52848987 0.76041348]
 [0.         0.98792313 0.00958652]]
spacegroup =  26
cell =  [[3.1928, 0, 0], [0, 4.5379, 0], [0, 0, 9.0894]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:57:21       -8.287210         0.528712
BFGS:    1 14:57:21       -8.301564         0.466526
BFGS:    2 14:57:21       -8.362223         0.258913
BFGS:    3 14:57:21       -8.370247         0.193155
BFGS:    4 14:57:21       -8.372700         0.170872
BFGS:    5 14:57:21       -8.384538         0.136544
BFGS:    6 14:57:21       -8.386855         0.063217
BFGS:    7 14:57:21       -8.387256         0.021865
BFGS:    8 14:57:21       -8.387306         0.021698
BFGS:    9 14:57:21       -8.387397         0.020630
BFGS:   10 14:57:21       -8.387515         0.023166
BFGS:   11 14:57:21       -8.387614         0.021102
BFGS:   12 14:57:21       -8.387648         0.014015
BFGS:   13 14:57:21       -8.387657         0.012791
BFGS:   14 14:57:21       -8.387664         0.011217
BFGS:   15 14:57:21       -8.387674         0.006599
BFGS:   16 14:57:22       -8.387681         0.006057
BFGS:   17 14:57:22       -8.387684         0.004462
BFGS:   18 14:57:22       -8.387684         0.003286
BFGS:   19 14:57:22       -8.387685         0.002825
BFGS:   20 14:57:22       -8.387686         0.003537
BFGS:   21 14:57:22       -8.387689         0.003495
BFGS:   22 14:57:22       -8.387690         0.002127
BFGS:   23 14:57:22       -8.387691         0.000739
BFGS:   24 14:57:22       -8.387691         0.000188
BFGS:   25 14:57:22       -8.387691         0.000163
BFGS:   26 14:57:22       -8.387691         0.000149
BFGS:   27 14:57:22       -8.387691         0.000098
BFGS:   28 14:57:22       -8.387691         0.000072
BFGS:   29 14:57:22       -8.387691         0.000032
BFGS:   30 14:57:22       -8.387691         0.000006
BFGS:   31 14:57:22       -8.387691         0.000001
BFGS:   32 14:57:22       -8.387691         0.000000
BFGS:   33 14:57:22       -8.387691         0.000000
Minimization converged after 33 steps.
Maximum force component: 2.5570664162742653e-10 eV/Angstrom
Maximum stress component: 4.750804766053333e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Te']
basis =  [[8.46355933e-37 5.00000000e-01 7.60000000e-01]
 [0.00000000e+00 5.00000000e-01 2.60000000e-01]
 [3.18095236e-36 1.31095135e-11 1.00000001e-02]
 [1.64569209e-37 1.00000000e+00 5.10000000e-01]]
cellpar =  Cell([3.1625269404400087, 4.472488491489079, 8.944976980124727])
forces =  [[ 2.48388532e-34 -2.55706642e-10  2.30863344e-10]
 [ 0.00000000e+00  2.55706642e-10  2.30863344e-10]
 [ 3.04540267e-34 -1.91296655e-10 -2.30863377e-10]
 [ 0.00000000e+00  1.91296655e-10 -2.30863377e-10]]
stress =  [-1.93108936e-11  4.75080477e-11 -1.29973882e-12  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -2.0969228030911684
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP4_26_2a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.