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 15:40:29 -62.760301 13.2790 BFGS: 1 15:40:29 -64.293569 10.2716 BFGS: 2 15:40:29 -65.435386 10.0599 BFGS: 3 15:40:29 -66.264830 4.3968 BFGS: 4 15:40:29 -66.462635 1.3784 BFGS: 5 15:40:29 -66.482462 0.1921 BFGS: 6 15:40:29 -66.482797 0.0927 BFGS: 7 15:40:29 -66.482901 0.1143 BFGS: 8 15:40:29 -66.484192 0.6820 BFGS: 9 15:40:29 -66.479333 1.7786 BFGS: 10 15:40:29 -66.486735 0.3937 BFGS: 11 15:40:30 -66.488009 0.2968 BFGS: 12 15:40:30 -66.398930 9.0414 BFGS: 13 15:40:30 -66.673784 2.0526 BFGS: 14 15:40:30 -66.702166 2.4714 BFGS: 15 15:40:30 -66.714518 3.1512 BFGS: 16 15:40:30 -66.718283 3.2146 BFGS: 17 15:40:30 -66.829470 7.7147 BFGS: 18 15:40:30 -67.222775 7.9734 BFGS: 19 15:40:30 -67.569238 6.8912 BFGS: 20 15:40:30 -68.151224 6.8974 BFGS: 21 15:40:30 -68.833329 8.0585 BFGS: 22 15:40:30 -69.695919 8.3115 BFGS: 23 15:40:30 -70.712186 9.7643 BFGS: 24 15:40:30 -71.985072 9.0309 BFGS: 25 15:40:30 -73.171962 16.3739 BFGS: 26 15:40:30 -74.684226 20.4122 BFGS: 27 15:40:30 -76.699248 19.4509 BFGS: 28 15:40:30 -78.968040 16.6810 BFGS: 29 15:40:30 -81.413580 15.3056 BFGS: 30 15:40:30 -84.042978 18.2268 BFGS: 31 15:40:30 -86.895527 21.2503 BFGS: 32 15:40:30 -89.988278 24.1743 BFGS: 33 15:40:30 -93.346867 27.1618 BFGS: 34 15:40:30 -96.987331 30.3856 BFGS: 35 15:40:30 -100.929262 33.5370 BFGS: 36 15:40:31 -105.168826 36.6013 BFGS: 37 15:40:31 -109.701909 39.5326 BFGS: 38 15:40:31 -114.512846 42.3388 BFGS: 39 15:40:31 -119.567159 44.4853 BFGS: 40 15:40:31 -124.804479 45.8622 BFGS: 41 15:40:31 -130.122430 45.9757 BFGS: 42 15:40:31 -135.440699 44.1056 BFGS: 43 15:40:31 -140.549815 39.3854 BFGS: 44 15:40:31 -145.086786 30.4504 BFGS: 45 15:40:31 -147.871604 19.7636 BFGS: 46 15:40:31 -149.197006 9.6181 BFGS: 47 15:40:31 -149.617975 1.5575 BFGS: 48 15:40:31 -149.631533 0.2100 BFGS: 49 15:40:31 -149.631560 0.0836 BFGS: 50 15:40:31 -149.631564 0.0182 BFGS: 51 15:40:32 -149.631564 0.0133 BFGS: 52 15:40:32 -149.631565 0.0012 BFGS: 53 15:40:32 -149.631565 0.0001 BFGS: 54 15:40:32 -149.631565 0.0000 BFGS: 55 15:40:32 -149.631565 0.0000 Minimization converged after 55 steps. Maximum force component: 4.77477768862913e-09 eV/Angstrom Maximum stress component: 1.0745869575917094e-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([[1.531282739170704, -1.468787977650624e-17, -4.31198460884916e-35], [-0.765641369585352, 1.326129752498453, 1.4061997696377756e-34], [1.974188000052459e-36, -5.434091552574262e-34, 5.431381127049913]]) forces = [[-1.73552438e-45 4.77715312e-43 -4.77477037e-09] [-1.73552438e-45 4.77715312e-43 -4.77477037e-09] [ 1.73552704e-45 -4.77716045e-43 4.77477769e-09] [ 1.73552704e-45 -4.77716045e-43 4.77477769e-09]] stress = [-6.38955637e-10 -6.38955637e-10 -1.07458696e-09 -1.25653654e-42 -4.76579720e-43 3.73490373e-26] energy per atom = -37.40789113242512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0