element(s):
['Se']
AFLOW prototype label:
A_hR1_166_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0544605', '1.1720264']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0 0 0]]
spacegroup =  166
cell =  [[4.0545, 0, 0], [-2.02725, 3.511299999644, 0], [0, 0, 4.7519]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:52:22       -6.645030        2.8401
BFGS:    1 15:52:23       -6.885033        2.2467
BFGS:    2 15:52:23       -7.082068        1.5652
BFGS:    3 15:52:23       -7.190986        0.9031
BFGS:    4 15:52:23       -7.231286        0.2948
BFGS:    5 15:52:23       -7.233715        0.1590
BFGS:    6 15:52:23       -7.234783        0.1363
BFGS:    7 15:52:23       -7.237448        0.1432
BFGS:    8 15:52:23       -7.239951        0.1037
BFGS:    9 15:52:23       -7.240966        0.0459
BFGS:   10 15:52:23       -7.241115        0.0168
BFGS:   11 15:52:23       -7.241138        0.0004
BFGS:   12 15:52:23       -7.241138        0.0000
BFGS:   13 15:52:23       -7.241138        0.0000
BFGS:   14 15:52:23       -7.241138        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.0157663781574563e-30 eV/Angstrom
Maximum stress component: 1.1378426546881034e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[1.36955018e-33 0.00000000e+00 3.42387546e-34]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.205404371652454, 4.070462841271616e-17, 3.470310881517111e-17], [-2.102702185826227, 3.6419870190371597, 5.303570822663261e-17], [3.9881998917422857e-17, 7.173293478596237e-16, 5.150547435851816]])
forces =  [[-1.15190247e-32  1.99515359e-32  1.83402263e-31]
 [-2.87975616e-33  1.99515359e-32  1.01576638e-30]
 [-1.15190247e-32  1.99515359e-32  1.69294396e-31]]
stress =  [-6.90876910e-11 -6.90876910e-11 -1.13784265e-10 -2.54132371e-26
 -1.14244301e-26 -2.66110851e-26]
energy per atom =  -2.4137127333626336
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR1_166_a, 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.