element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_c_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5117', '3.1870048'] 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 0.25 ] [0. 0. 0.25 ]] spacegroup = 194 cell = [[2.5117, 0, 0], [-1.25585, 2.1751960066854, 0], [0, 0, 8.0048]] ========================================= Step Time Energy fmax BFGS: 0 15:50:18 -32.345454 34.0487 BFGS: 1 15:50:18 -35.210510 23.6035 BFGS: 2 15:50:18 -37.142006 15.1833 BFGS: 3 15:50:18 -38.329949 8.4814 BFGS: 4 15:50:18 -38.934119 3.1744 BFGS: 5 15:50:18 -39.087595 1.1792 BFGS: 6 15:50:18 -39.121707 1.2259 BFGS: 7 15:50:18 -39.167599 1.3104 BFGS: 8 15:50:18 -39.215164 1.7294 BFGS: 9 15:50:18 -39.268162 2.1914 BFGS: 10 15:50:18 -39.331200 2.4900 BFGS: 11 15:50:18 -39.403888 2.7099 BFGS: 12 15:50:18 -39.487878 2.8590 BFGS: 13 15:50:18 -39.583838 2.9489 BFGS: 14 15:50:18 -39.691935 2.9909 BFGS: 15 15:50:18 -39.812186 2.9948 BFGS: 16 15:50:18 -39.944656 2.9682 BFGS: 17 15:50:18 -40.089539 2.9174 BFGS: 18 15:50:19 -40.247201 3.0890 BFGS: 19 15:50:19 -40.418192 3.3426 BFGS: 20 15:50:19 -40.603260 3.6210 BFGS: 21 15:50:19 -40.803353 3.9270 BFGS: 22 15:50:19 -41.019631 4.2636 BFGS: 23 15:50:19 -41.253477 4.6344 BFGS: 24 15:50:19 -41.507083 5.0562 BFGS: 25 15:50:19 -41.781907 5.5093 BFGS: 26 15:50:19 -42.080040 6.0104 BFGS: 27 15:50:19 -42.404061 6.5652 BFGS: 28 15:50:19 -42.757191 7.1807 BFGS: 29 15:50:19 -43.142055 7.8640 BFGS: 30 15:50:19 -43.564755 8.6906 BFGS: 31 15:50:19 -44.033491 9.6878 BFGS: 32 15:50:19 -44.549140 10.6586 BFGS: 33 15:50:19 -45.115645 11.7437 BFGS: 34 15:50:19 -45.741538 13.0104 BFGS: 35 15:50:19 -46.432503 14.3951 BFGS: 36 15:50:19 -47.196377 15.9357 BFGS: 37 15:50:19 -48.041935 17.6699 BFGS: 38 15:50:19 -48.984094 19.7474 BFGS: 39 15:50:19 -50.032517 21.9684 BFGS: 40 15:50:19 -51.199411 24.4796 BFGS: 41 15:50:19 -52.506418 27.6233 BFGS: 42 15:50:19 -53.976321 30.8758 BFGS: 43 15:50:19 -55.620191 34.5604 BFGS: 44 15:50:19 -57.461333 38.7770 BFGS: 45 15:50:19 -59.529335 43.5479 BFGS: 46 15:50:20 -61.857194 49.0632 BFGS: 47 15:50:20 -64.473545 55.0278 BFGS: 48 15:50:20 -67.406469 61.8168 BFGS: 49 15:50:20 -70.697586 69.0485 BFGS: 50 15:50:20 -74.363992 76.6645 BFGS: 51 15:50:20 -78.415912 84.1274 BFGS: 52 15:50:20 -82.827187 90.5911 BFGS: 53 15:50:20 -87.516143 94.5270 BFGS: 54 15:50:20 -92.290322 92.5825 BFGS: 55 15:50:20 -96.747557 79.2292 BFGS: 56 15:50:20 -100.118763 43.3514 BFGS: 57 15:50:20 -101.008660 33.4580 BFGS: 58 15:50:20 -101.409889 5.7742 BFGS: 59 15:50:20 -101.597690 3.5681 BFGS: 60 15:50:20 -101.676684 1.4297 BFGS: 61 15:50:20 -101.678679 0.2694 BFGS: 62 15:50:20 -101.678702 0.0232 BFGS: 63 15:50:20 -101.678702 0.0000 BFGS: 64 15:50:20 -101.678702 0.0000 BFGS: 65 15:50:20 -101.678702 0.0000 Minimization converged after 65 steps. Maximum force component: 4.0448508671220165e-29 eV/Angstrom Maximum stress component: 1.3402235622550932e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333336e-09 2.50000000e-01] [9.99999997e-01 3.33333336e-09 7.50000000e-01]] cellpar = Cell([[2.563728814770449, 5.024486108232842e-19, 8.904047151876978e-30], [-1.2818644073852246, 2.220254282005373, 1.780792572501521e-29], [4.781455516263515e-29, 1.3802911757162668e-28, 2.6928739225758327]]) forces = [[-4.04485087e-29 1.40117744e-29 -1.38300974e-33] [ 3.77519414e-29 -1.86823659e-29 -5.61910191e-59] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.34022356e-10 1.34022356e-10 -1.11494750e-10 2.74876861e-33 -3.33272279e-32 3.33697061e-26] energy per atom = -25.41967561360712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0