element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_c_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.5126', '3.2197723']
Parameter values for parameter set 1:
['2.5123', '3.097759']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5126, 0, 0], [-1.2563, 2.1759754295488, 0], [0, 0, 8.09]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:50:07      -30.019029        0.3546
BFGS:    1 15:50:07      -30.022243        0.2795
BFGS:    2 15:50:07      -30.027414        0.0071
BFGS:    3 15:50:07      -30.027417        0.0001
BFGS:    4 15:50:07      -30.027417        0.0000
BFGS:    5 15:50:07      -30.027417        0.0000
Minimization converged after 5 steps.
Maximum force component: 5.332734427830705e-32 eV/Angstrom
Maximum stress component: 6.131064052996751e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.497864462176437, -2.6448917730903384e-18, 8.944313689042728e-43], [-1.2489322310882185, 2.1632140794551478, 1.788861039580008e-42], [-2.498310086112822e-38, -7.212707598269816e-38, 8.09]])
forces =  [[ 1.02628522e-32  3.55515629e-32  4.04239374e-74]
 [-3.07885566e-32 -3.55515629e-32 -4.77737492e-74]
 [ 4.10514088e-32 -3.55515629e-32  2.50062094e-68]
 [-5.13142610e-32  5.33273443e-32 -2.50061947e-68]]
stress =  [-6.13106405e-14 -6.13106405e-14  2.88702853e-54 -5.46620177e-52
 -1.89336207e-52 -1.06598626e-29]
energy per atom =  -7.50685420600344
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5123, 0, 0], [-1.25615, 2.1757156219276, 0], [0, 0, 7.7825]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:50:08      -30.019364        0.3476
BFGS:    1 15:50:08      -30.022450        0.2739
BFGS:    2 15:50:08      -30.027414        0.0069
BFGS:    3 15:50:08      -30.027417        0.0001
BFGS:    4 15:50:08      -30.027417        0.0000
BFGS:    5 15:50:08      -30.027417        0.0000
Minimization converged after 5 steps.
Maximum force component: 8.620795840789578e-31 eV/Angstrom
Maximum stress component: 5.2983560935913995e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.4978644621764414, -2.8140295162230116e-18, -1.1416575223009035e-40], [-1.2489322310882207, 2.1632140794551518, 1.140976111011704e-40], [3.1981377079738197e-36, -1.962384326814752e-36, 7.782499999999999]])
forces =  [[ 8.00502471e-31 -5.33273443e-31  2.46330347e-65]
 [-8.62079584e-31  6.39928131e-31 -2.46330291e-65]
 [-2.05257044e-31  7.11031257e-32  1.12553726e-71]
 [-2.05257044e-31  7.11031257e-32  1.12553726e-71]]
stress =  [-5.29835609e-14 -5.29835609e-14 -1.99414049e-53 -1.95240792e-33
 -3.38166972e-33 -6.74810339e-30]
energy per atom =  -7.5068542060034416
===============================================
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