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 16:00:51       -6.645030         2.840051
BFGS:    1 16:00:52       -6.885033         2.246691
BFGS:    2 16:00:52       -7.082068         1.565224
BFGS:    3 16:00:52       -7.190986         0.903051
BFGS:    4 16:00:52       -7.231286         0.294795
BFGS:    5 16:00:52       -7.233715         0.158965
BFGS:    6 16:00:52       -7.234783         0.136254
BFGS:    7 16:00:52       -7.237448         0.143206
BFGS:    8 16:00:53       -7.239951         0.103705
BFGS:    9 16:00:53       -7.240966         0.045920
BFGS:   10 16:00:53       -7.241115         0.016795
BFGS:   11 16:00:53       -7.241138         0.000362
BFGS:   12 16:00:53       -7.241138         0.000005
BFGS:   13 16:00:53       -7.241138         0.000000
BFGS:   14 16:00:53       -7.241138         0.000000
Minimization converged after 14 steps.
Maximum force component: 2.892112604476091e-31 eV/Angstrom
Maximum stress component: 1.1378437805732965e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[0.00000000e+00 0.00000000e+00 1.36955018e-33]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.2054043716524525, 8.60522542345046e-18, 3.470310881517111e-17], [-2.1027021858262263, 3.6419870190371593, 5.303570822663275e-17], [3.9881998917422845e-17, 7.173293478596237e-16, 5.150547435851816]])
forces =  [[-1.15190247e-32 -1.99515359e-32 -2.89211260e-31]
 [-1.10841845e-48  1.99515359e-32 -2.25725862e-31]
 [-1.15190247e-32 -1.99515359e-32 -2.82157327e-31]]
stress =  [-6.90879358e-11 -6.90879358e-11 -1.13784378e-10 -2.54132377e-26
 -1.14244400e-26  1.88465430e-26]
energy per atom =  -2.4137127333626327
===============================================
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.