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 12:06:06 -62.760301 13.279001 BFGS: 1 12:06:06 -64.293569 10.271588 BFGS: 2 12:06:06 -65.435386 10.059888 BFGS: 3 12:06:06 -66.264830 4.396839 BFGS: 4 12:06:06 -66.462635 1.378445 BFGS: 5 12:06:06 -66.482462 0.192098 BFGS: 6 12:06:06 -66.482797 0.092678 BFGS: 7 12:06:06 -66.482901 0.114265 BFGS: 8 12:06:06 -66.484192 0.682002 BFGS: 9 12:06:07 -66.479333 1.778635 BFGS: 10 12:06:07 -66.486735 0.393653 BFGS: 11 12:06:07 -66.488009 0.296849 BFGS: 12 12:06:07 -66.398930 9.041353 BFGS: 13 12:06:07 -66.673784 2.052624 BFGS: 14 12:06:07 -66.702166 2.471387 BFGS: 15 12:06:07 -66.714518 3.151174 BFGS: 16 12:06:07 -66.718283 3.214600 BFGS: 17 12:06:07 -66.829470 7.714729 BFGS: 18 12:06:07 -67.222775 7.973420 BFGS: 19 12:06:07 -67.569238 6.891223 BFGS: 20 12:06:07 -68.151224 6.897430 BFGS: 21 12:06:07 -68.833329 8.058482 BFGS: 22 12:06:07 -69.695919 8.311463 BFGS: 23 12:06:07 -70.712186 9.764251 BFGS: 24 12:06:07 -71.985072 9.030929 BFGS: 25 12:06:07 -73.171962 16.373913 BFGS: 26 12:06:07 -74.684226 20.412223 BFGS: 27 12:06:07 -76.699248 19.450867 BFGS: 28 12:06:07 -78.968040 16.681037 BFGS: 29 12:06:07 -81.413580 15.305594 BFGS: 30 12:06:08 -84.042978 18.226783 BFGS: 31 12:06:08 -86.895527 21.250298 BFGS: 32 12:06:08 -89.988278 24.174296 BFGS: 33 12:06:08 -93.346867 27.161782 BFGS: 34 12:06:08 -96.987331 30.385558 BFGS: 35 12:06:08 -100.929262 33.537018 BFGS: 36 12:06:08 -105.168826 36.601290 BFGS: 37 12:06:08 -109.701909 39.532579 BFGS: 38 12:06:08 -114.512846 42.338789 BFGS: 39 12:06:08 -119.567159 44.485311 BFGS: 40 12:06:08 -124.804479 45.862244 BFGS: 41 12:06:08 -130.122430 45.975699 BFGS: 42 12:06:08 -135.440699 44.105558 BFGS: 43 12:06:08 -140.549815 39.385377 BFGS: 44 12:06:08 -145.086786 30.450386 BFGS: 45 12:06:08 -147.871604 19.763610 BFGS: 46 12:06:08 -149.197006 9.618071 BFGS: 47 12:06:09 -149.617975 1.557529 BFGS: 48 12:06:09 -149.631533 0.209951 BFGS: 49 12:06:09 -149.631560 0.083578 BFGS: 50 12:06:09 -149.631564 0.018174 BFGS: 51 12:06:09 -149.631564 0.013281 BFGS: 52 12:06:09 -149.631565 0.001173 BFGS: 53 12:06:09 -149.631565 0.000092 BFGS: 54 12:06:09 -149.631565 0.000000 BFGS: 55 12:06:09 -149.631565 0.000000 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