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 12:57:18      -22.164569         0.588787
BFGS:    1 12:57:18      -22.181691         0.590130
BFGS:    2 12:57:18      -22.213790         0.436565
BFGS:    3 12:57:18      -22.230329         0.309010
BFGS:    4 12:57:19      -22.234805         0.101421
BFGS:    5 12:57:19      -22.235150         0.019826
BFGS:    6 12:57:19      -22.235175         0.017730
BFGS:    7 12:57:19      -22.235190         0.015992
BFGS:    8 12:57:19      -22.235219         0.014607
BFGS:    9 12:57:19      -22.235238         0.010171
BFGS:   10 12:57:19      -22.235244         0.002837
BFGS:   11 12:57:19      -22.235245         0.000275
BFGS:   12 12:57:19      -22.235245         0.000020
BFGS:   13 12:57:19      -22.235245         0.000001
BFGS:   14 12:57:19      -22.235245         0.000000
BFGS:   15 12:57:19      -22.235245         0.000000
Minimization converged after 15 steps.
Maximum force component: 1.8385926114916629e-10 eV/Angstrom
Maximum stress component: 4.502503411030667e-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, -1.3134297166752555e-18, -4.037001522077033e-37], [-1.3788829482566602, 2.3882953240709037, -1.5032103452932872e-36], [3.12846285602463e-36, 5.388971177754346e-36, 4.503412850959448]])
forces =  [[-1.81291142e-31  2.20098257e-46  1.83857818e-10]
 [ 9.06455709e-32  2.19968743e-46  1.83857818e-10]
 [-1.27724659e-46 -2.20013641e-46 -1.83859261e-10]
 [-1.27724659e-46 -2.20013641e-46 -1.83859261e-10]]
stress =  [ 4.50250341e-11  4.50250341e-11  2.61146682e-11  6.11208516e-33
 -2.64661051e-33 -3.75745804e-27]
energy per atom =  -5.558811192498284
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0