element(s):
['Be', 'O']
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:
['2.7102', '1.6238654', '9.9344193e-05', '0.37800066']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Be', 'O']
representative atom coordinates =  [[0.33333333 0.66666667 0.50009934]
 [0.33333333 0.66666667 0.87800066]]
spacegroup =  186
cell =  [[2.7102, 0, 0], [-1.3551, 2.3471020493366, 0], [0, 0, 4.401]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:40:16      -22.164569        0.5888
BFGS:    1 15:40:16      -22.181691        0.5901
BFGS:    2 15:40:16      -22.213790        0.4366
BFGS:    3 15:40:16      -22.230329        0.3090
BFGS:    4 15:40:16      -22.234805        0.1014
BFGS:    5 15:40:16      -22.235150        0.0198
BFGS:    6 15:40:16      -22.235175        0.0177
BFGS:    7 15:40:16      -22.235190        0.0160
BFGS:    8 15:40:16      -22.235219        0.0146
BFGS:    9 15:40:16      -22.235238        0.0102
BFGS:   10 15:40:16      -22.235244        0.0028
BFGS:   11 15:40:16      -22.235245        0.0003
BFGS:   12 15:40:16      -22.235245        0.0000
BFGS:   13 15:40:16      -22.235245        0.0000
BFGS:   14 15:40:16      -22.235245        0.0000
BFGS:   15 15:40:16      -22.235245        0.0000
Minimization converged after 15 steps.
Maximum force component: 1.838671437326411e-10 eV/Angstrom
Maximum stress component: 4.502495635561568e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Be', 'Be', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.50155   ]
 [0.66666666 0.33333334 0.00155   ]
 [0.33333333 0.66666667 0.87655   ]
 [0.66666666 0.33333334 0.37655   ]]
cellpar =  Cell([[2.7577658965133205, -1.2155652927174466e-18, -3.1996540838311236e-36], [-1.3788829482566602, 2.3882953240709037, -4.057416424828157e-36], [-5.129145114867959e-36, 1.2600332739353162e-35, 4.503412850959448]])
forces =  [[ 1.81291142e-31 -1.57002734e-31  1.83867144e-10]
 [-9.06455709e-32  5.14491387e-46  1.83867144e-10]
 [ 5.66534818e-33 -9.81267089e-33 -1.83862925e-10]
 [ 2.09409986e-46 -5.14439628e-46 -1.83862925e-10]]
stress =  [ 4.50249564e-11  4.50249564e-11  2.61135827e-11  1.52802129e-33
  2.64661051e-33 -4.54358937e-27]
energy per atom =  -5.558811192498285
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0