element(s):
['B', 'N']
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:
['2.5546', '1.6540359', '0.00022218536', '0.37477781']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.50022219]
 [0.33333333 0.66666667 0.87477781]]
spacegroup =  186
cell =  [[2.5546, 0, 0], [-1.2773, 2.2123484965077, 0], [0, 0, 4.2254]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:54:47      -26.878045         1.070582
BFGS:    1 12:54:47      -26.904969         0.898863
BFGS:    2 12:54:47      -26.963983         0.396360
BFGS:    3 12:54:47      -26.979466         0.071299
BFGS:    4 12:54:47      -26.979706         0.039807
BFGS:    5 12:54:48      -26.979791         0.044119
BFGS:    6 12:54:48      -26.979924         0.034271
BFGS:    7 12:54:48      -26.979986         0.018657
BFGS:    8 12:54:48      -26.979999         0.004652
BFGS:    9 12:54:48      -26.980000         0.000379
BFGS:   10 12:54:48      -26.980000         0.000023
BFGS:   11 12:54:48      -26.980000         0.000001
BFGS:   12 12:54:48      -26.980000         0.000000
BFGS:   13 12:54:48      -26.980000         0.000000
Minimization converged after 13 steps.
Maximum force component: 5.095515120956406e-10 eV/Angstrom
Maximum stress component: 3.598259167923743e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 1.68220318e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[2.515509836765495, 1.1334845949747768e-17, -2.0064820364020418e-37], [-1.2577549183827474, 2.1784954221085644, 1.9106382538832338e-37], [6.902662098313377e-37, 1.7266031576807164e-36, 4.107810362022517]])
forces =  [[ 1.61287246e-31 -2.79357705e-31 -5.09542630e-10]
 [-8.56222730e-47 -2.14171989e-46 -5.09542630e-10]
 [-3.30731228e-31 -5.72843290e-31  5.09551512e-10]
 [-1.15348093e-30 -2.93485586e-31  5.09551512e-10]]
stress =  [-2.44046313e-12 -2.44046313e-12 -3.59825917e-11 -8.08062281e-32
  1.27236811e-32  3.41139679e-28]
energy per atom =  -6.74499995912367
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0