element(s):
['Be', 'O']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8249']
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.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[3.8249, 0, 0], [0, 3.8249, 0], [0, 0, 3.8249]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:17:50      -44.334748         0.591038
BFGS:    1 12:17:50      -44.349287         0.556897
BFGS:    2 12:17:50      -44.417966         0.360448
BFGS:    3 12:17:50      -44.457897         0.173526
BFGS:    4 12:17:50      -44.470460         0.008208
BFGS:    5 12:17:50      -44.470490         0.000201
BFGS:    6 12:17:50      -44.470490         0.000000
BFGS:    7 12:17:50      -44.470490         0.000000
Minimization converged after 7 steps.
Maximum force component: 1.6504745200090922e-30 eV/Angstrom
Maximum stress component: 9.714803101928586e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O']
basis =  [[3.85190268e-34 0.00000000e+00 3.85185989e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.44437402e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[3.900069932646383, 2.509311002615019e-33, -1.0152578245283009e-33], [4.989414707864928e-33, 3.900069932646383, 1.2987502888847193e-18], [1.8966305241014472e-35, 1.298750288884719e-18, 3.900069932646383]])
forces =  [[-1.60240245e-32 -1.60240245e-32 -1.60240245e-32]
 [-3.89629602e-68 -2.66805554e-51 -8.01201223e-33]
 [-2.05776874e-65 -1.60240245e-32 -1.60240245e-32]
 [-1.60240245e-32 -4.66909720e-51 -1.40210214e-32]
 [ 1.44216220e-30 -2.56384391e-31  1.10966369e-30]
 [-2.24336343e-31  1.52228232e-30  5.92888905e-31]
 [ 1.65047452e-30  2.88432440e-31 -5.44816832e-31]
 [ 2.72408416e-31  5.12768783e-31 -4.00600612e-31]]
stress =  [-9.71480310e-13 -9.71480310e-13 -9.71480310e-13 -7.26760212e-29
 -7.09044674e-63  1.37105051e-61]
energy per atom =  -5.558811192498287
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0