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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 11:53:29 -62.760301 13.279001
BFGS: 1 11:53:29 -64.293569 10.271588
BFGS: 2 11:53:29 -65.435386 10.059888
BFGS: 3 11:53:29 -66.264830 4.396839
BFGS: 4 11:53:29 -66.462635 1.378445
BFGS: 5 11:53:30 -66.482462 0.192098
BFGS: 6 11:53:30 -66.482797 0.092678
BFGS: 7 11:53:30 -66.482901 0.114265
BFGS: 8 11:53:30 -66.484192 0.682002
BFGS: 9 11:53:30 -66.479333 1.778635
BFGS: 10 11:53:30 -66.486735 0.393653
BFGS: 11 11:53:30 -66.488009 0.296849
BFGS: 12 11:53:31 -66.398930 9.041353
BFGS: 13 11:53:31 -66.673784 2.052624
BFGS: 14 11:53:31 -66.702166 2.471387
BFGS: 15 11:53:31 -66.714518 3.151174
BFGS: 16 11:53:31 -66.718283 3.214600
BFGS: 17 11:53:31 -66.829470 7.714729
BFGS: 18 11:53:31 -67.222775 7.973420
BFGS: 19 11:53:31 -67.569238 6.891223
BFGS: 20 11:53:31 -68.151224 6.897430
BFGS: 21 11:53:31 -68.833329 8.058482
BFGS: 22 11:53:32 -69.695919 8.311463
BFGS: 23 11:53:32 -70.712186 9.764251
BFGS: 24 11:53:32 -71.985072 9.030928
BFGS: 25 11:53:32 -73.171962 16.373910
BFGS: 26 11:53:32 -74.684225 20.412238
BFGS: 27 11:53:32 -76.699247 19.450897
BFGS: 28 11:53:32 -78.968039 16.681071
BFGS: 29 11:53:32 -81.413580 15.305587
BFGS: 30 11:53:32 -84.042977 18.226778
BFGS: 31 11:53:32 -86.895527 21.250295
BFGS: 32 11:53:32 -89.988277 24.174294
BFGS: 33 11:53:32 -93.346867 27.161780
BFGS: 34 11:53:32 -96.987331 30.385557
BFGS: 35 11:53:32 -100.929262 33.537018
BFGS: 36 11:53:32 -105.168826 36.601290
BFGS: 37 11:53:32 -109.701910 39.532579
BFGS: 38 11:53:32 -114.512846 42.338789
BFGS: 39 11:53:32 -119.567159 44.485311
BFGS: 40 11:53:33 -124.804479 45.862244
BFGS: 41 11:53:33 -130.122430 45.975699
BFGS: 42 11:53:33 -135.440699 44.105558
BFGS: 43 11:53:33 -140.549815 39.385377
BFGS: 44 11:53:33 -145.086786 30.450386
BFGS: 45 11:53:33 -147.871604 19.763611
BFGS: 46 11:53:33 -149.197006 9.618071
BFGS: 47 11:53:33 -149.617975 1.557528
BFGS: 48 11:53:33 -149.631533 0.209948
BFGS: 49 11:53:33 -149.631560 0.083576
BFGS: 50 11:53:33 -149.631564 0.018173
BFGS: 51 11:53:33 -149.631564 0.013280
BFGS: 52 11:53:34 -149.631565 0.001172
BFGS: 53 11:53:34 -149.631565 0.000092
BFGS: 54 11:53:34 -149.631565 0.000000
BFGS: 55 11:53:34 -149.631565 0.000000
Minimization converged after 55 steps.
Maximum force component: 4.771679869373241e-09 eV/Angstrom
Maximum stress component: 1.0743455708662548e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'N', 'N']
basis = [[0.33333333 0.66666667 0.55195388]
[0.66666666 0.33333334 0.05195388]
[0.33333333 0.66666667 0.82304612]
[0.66666666 0.33333334 0.32304612]]
cellpar = Cell([[1.5312827391707053, 5.750489425239846e-17, -2.1685355926933666e-35], [-0.7656413695853527, 1.3261297524984543, -9.230822474036109e-35], [-1.1217212162724597e-35, 1.869117542802115e-35, 5.431381127049916]])
forces = [[ 1.61062545e-30 -1.63604284e-44 -4.77167618e-09]
[ 1.61062545e-30 -1.63604284e-44 -4.77167618e-09]
[-1.61062545e-30 1.63604411e-44 4.77167987e-09]
[-1.61062545e-30 1.63604411e-44 4.77167987e-09]]
stress = [-6.38757392e-10 -6.38757392e-10 -1.07434557e-09 -5.54806148e-43
-1.80537364e-43 1.37483060e-25]
energy per atom = -37.40789113242514
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0