element(s):
['O']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.6456414', '3.197122', '0.052910347']
Parameter values for parameter set 1:
['3.4437661', '3.3578167', '0.053331807']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55291035]]
spacegroup =  166
cell =  [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:50:50      -15.438443         1.275729
BFGS:    1 10:50:50      -15.471661         0.792241
BFGS:    2 10:50:50      -15.487586         0.061857
BFGS:    3 10:50:50      -15.487690         0.002685
BFGS:    4 10:50:50      -15.487690         0.000010
BFGS:    5 10:50:50      -15.487690         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.5234888905979454e-09 eV/Angstrom
Maximum stress component: 4.121883886830104e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[3.14438122e-17 6.28876245e-17 5.51900783e-01]
 [4.72597431e-17 2.18432350e-16 4.48099217e-01]
 [6.66666667e-01 3.33333333e-01 8.85234116e-01]
 [6.66666667e-01 3.33333333e-01 7.81432551e-01]
 [3.33333333e-01 6.66666667e-01 2.18567449e-01]
 [3.33333333e-01 6.66666667e-01 1.14765884e-01]]
cellpar =  Cell([[3.645599999999978, 3.3166760234799445e-31, -1.0694226466001565e-17], [-1.822799999999989, 3.15718221203653, -2.1388452932004088e-17], [-2.5624371548794954e-16, 3.453648814023298e-16, 11.641277500264897]])
forces =  [[ 3.35345029e-26 -4.51977508e-26 -1.52348889e-09]
 [-3.35345029e-26  4.51977508e-26  1.52348889e-09]
 [ 3.35345029e-26 -4.51977508e-26 -1.52348889e-09]
 [-3.35345029e-26  4.51977508e-26  1.52348889e-09]
 [ 3.35345029e-26 -4.51977508e-26 -1.52348889e-09]
 [-3.35345029e-26  4.51977508e-26  1.52348889e-09]]
stress =  [3.80675477e-40 3.10427159e-39 4.12188389e-11 3.57172401e-25
 1.23728149e-25 1.07213792e-39]
energy per atom =  -2.581281707946284
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55333181]]
spacegroup =  166
cell =  [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:50:59      -15.438439         1.275777
BFGS:    1 10:50:59      -15.471660         0.792267
BFGS:    2 10:50:59      -15.487586         0.061862
BFGS:    3 10:50:59      -15.487690         0.002686
BFGS:    4 10:51:00      -15.487690         0.000010
BFGS:    5 10:51:00      -15.487690         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.5239933759403363e-09 eV/Angstrom
Maximum stress component: 4.6574379914679657e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 5.52314160e-01]
 [0.00000000e+00 7.44511949e-17 4.47685840e-01]
 [6.66666667e-01 3.33333333e-01 8.85647494e-01]
 [6.66666667e-01 3.33333333e-01 7.81019173e-01]
 [3.33333333e-01 6.66666667e-01 2.18980827e-01]
 [3.33333333e-01 6.66666667e-01 1.14352506e-01]]
cellpar =  Cell([[3.4437999999999773, -3.1932697057239367e-32, -2.215422428130834e-17], [-1.7218999999999887, 2.9824182855528303, -4.4308448562615695e-17], [-5.18500153164481e-16, -2.1480589076616938e-16, 11.549290077805587]])
forces =  [[ 6.84189932e-26  2.83448379e-26 -1.52399338e-09]
 [-6.84189932e-26 -2.83448379e-26  1.52399338e-09]
 [ 6.84189932e-26  2.83448379e-26 -1.52399338e-09]
 [-6.84189932e-26 -2.83448379e-26  1.52399338e-09]
 [ 6.84189932e-26  2.83448379e-26 -1.52399338e-09]
 [-6.84189932e-26 -2.83448379e-26  1.52399338e-09]]
stress =  [2.24868889e-39 1.87279071e-38 4.65743799e-11 9.33900283e-25
 3.23512548e-25 6.48700982e-39]
energy per atom =  -2.581281707946289
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1