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