element(s):
['Cd', 'Se']
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:
['4.3712', '1.6339907', '0.9998869', '0.3751131']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.33333333 0.66666667 0.4998869 ]
 [0.33333333 0.66666667 0.8751131 ]]
spacegroup =  186
cell =  [[4.3712, 0, 0], [-2.1856, 3.7855702450225, 0], [0, 0, 7.1425]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:43:10       -5.666288        1.7496
BFGS:    1 15:43:10       -5.791305        1.7303
BFGS:    2 15:43:10       -6.034967        1.6657
BFGS:    3 15:43:10       -6.265777        1.5510
BFGS:    4 15:43:10       -6.476177        1.3783
BFGS:    5 15:43:10       -6.655389        1.1268
BFGS:    6 15:43:10       -6.790428        0.7806
BFGS:    7 15:43:10       -6.865743        0.3192
BFGS:    8 15:43:10       -6.874938        0.1025
BFGS:    9 15:43:10       -6.875604        0.0678
BFGS:   10 15:43:10       -6.875770        0.0774
BFGS:   11 15:43:10       -6.878660        0.1099
BFGS:   12 15:43:10       -6.891642        0.2664
BFGS:   13 15:43:10       -6.921107        0.3461
BFGS:   14 15:43:10       -6.973640        0.5792
BFGS:   15 15:43:10       -7.035861        0.6870
BFGS:   16 15:43:10       -7.118328        0.8622
BFGS:   17 15:43:10       -7.215620        1.0233
BFGS:   18 15:43:10       -7.330597        1.1891
BFGS:   19 15:43:10       -7.463430        1.3588
BFGS:   20 15:43:10       -7.614725        1.5318
BFGS:   21 15:43:10       -7.785066        1.7049
BFGS:   22 15:43:10       -7.974739        1.8718
BFGS:   23 15:43:10       -8.183788        2.0582
BFGS:   24 15:43:10       -8.412265        2.1825
BFGS:   25 15:43:10       -8.653712        2.2288
BFGS:   26 15:43:10       -8.904628        2.1737
BFGS:   27 15:43:10       -9.154304        1.9471
BFGS:   28 15:43:10       -9.399749        1.5064
BFGS:   29 15:43:10       -9.557580        0.9271
BFGS:   30 15:43:10       -9.586437        0.7485
BFGS:   31 15:43:10       -9.628088        0.6947
BFGS:   32 15:43:10       -9.630557        0.2706
BFGS:   33 15:43:10       -9.633343        0.0292
BFGS:   34 15:43:10       -9.633412        0.0161
BFGS:   35 15:43:10       -9.633417        0.0026
BFGS:   36 15:43:10       -9.633417        0.0001
BFGS:   37 15:43:10       -9.633417        0.0000
BFGS:   38 15:43:11       -9.633417        0.0000
BFGS:   39 15:43:11       -9.633417        0.0000
BFGS:   40 15:43:11       -9.633417        0.0000
Minimization converged after 40 steps.
Maximum force component: 1.4572392481038956e-09 eV/Angstrom
Maximum stress component: 8.755581241515655e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Se', 'Se']
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([[4.20498571043963, 2.082391976601445e-17, 2.8999566158078105e-36], [-2.102492855219815, 3.6416244477912767, 3.864757973357107e-36], [1.1073611318825863e-35, -1.7863835794495333e-35, 4.876869945501]])
forces =  [[-3.30886346e-45  5.33782448e-45 -1.45723886e-09]
 [-3.30886346e-45  5.33782448e-45 -1.45723886e-09]
 [-1.38214535e-30  4.78789193e-31  1.45723925e-09]
 [ 1.38214535e-30 -4.78789193e-31  1.45723925e-09]]
stress =  [-8.75558124e-11 -8.75558124e-11  1.31901873e-11 -8.67549258e-35
 -1.50263939e-34 -2.45779685e-27]
energy per atom =  -2.408354225961117
===============================================
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.