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 11:46:23 -32.345454 34.048700 BFGS: 1 11:46:23 -35.210510 23.603462 BFGS: 2 11:46:23 -37.142006 15.183336 BFGS: 3 11:46:23 -38.329949 8.481405 BFGS: 4 11:46:23 -38.934119 3.174446 BFGS: 5 11:46:23 -39.087595 1.179195 BFGS: 6 11:46:23 -39.121707 1.225930 BFGS: 7 11:46:23 -39.167599 1.310444 BFGS: 8 11:46:23 -39.215164 1.729401 BFGS: 9 11:46:23 -39.268162 2.191446 BFGS: 10 11:46:23 -39.331200 2.489959 BFGS: 11 11:46:23 -39.403888 2.709875 BFGS: 12 11:46:23 -39.487878 2.858991 BFGS: 13 11:46:23 -39.583838 2.948881 BFGS: 14 11:46:23 -39.691935 2.990919 BFGS: 15 11:46:23 -39.812186 2.994761 BFGS: 16 11:46:23 -39.944656 2.968183 BFGS: 17 11:46:23 -40.089539 2.917380 BFGS: 18 11:46:23 -40.247201 3.088996 BFGS: 19 11:46:23 -40.418192 3.342586 BFGS: 20 11:46:23 -40.603260 3.620999 BFGS: 21 11:46:23 -40.803353 3.926982 BFGS: 22 11:46:23 -41.019631 4.263632 BFGS: 23 11:46:23 -41.253477 4.634448 BFGS: 24 11:46:23 -41.507083 5.056186 BFGS: 25 11:46:23 -41.781907 5.509349 BFGS: 26 11:46:23 -42.080040 6.010420 BFGS: 27 11:46:23 -42.404061 6.565209 BFGS: 28 11:46:23 -42.757191 7.180657 BFGS: 29 11:46:23 -43.142055 7.863986 BFGS: 30 11:46:23 -43.564755 8.690603 BFGS: 31 11:46:23 -44.033491 9.687776 BFGS: 32 11:46:23 -44.549140 10.658580 BFGS: 33 11:46:23 -45.115645 11.743736 BFGS: 34 11:46:23 -45.741538 13.010424 BFGS: 35 11:46:23 -46.432503 14.395109 BFGS: 36 11:46:23 -47.196377 15.935741 BFGS: 37 11:46:23 -48.041935 17.669880 BFGS: 38 11:46:23 -48.984094 19.747389 BFGS: 39 11:46:24 -50.032517 21.968402 BFGS: 40 11:46:24 -51.199411 24.479637 BFGS: 41 11:46:24 -52.506418 27.623320 BFGS: 42 11:46:24 -53.976321 30.875811 BFGS: 43 11:46:24 -55.620191 34.560372 BFGS: 44 11:46:24 -57.461333 38.776963 BFGS: 45 11:46:24 -59.529335 43.547892 BFGS: 46 11:46:24 -61.857194 49.063247 BFGS: 47 11:46:24 -64.473545 55.027824 BFGS: 48 11:46:24 -67.406469 61.816779 BFGS: 49 11:46:24 -70.697586 69.048520 BFGS: 50 11:46:24 -74.363992 76.664461 BFGS: 51 11:46:24 -78.415912 84.127386 BFGS: 52 11:46:24 -82.827187 90.591063 BFGS: 53 11:46:24 -87.516143 94.527049 BFGS: 54 11:46:24 -92.290322 92.582494 BFGS: 55 11:46:24 -96.747557 79.229244 BFGS: 56 11:46:24 -100.118763 43.351421 BFGS: 57 11:46:24 -101.008660 33.457952 BFGS: 58 11:46:24 -101.409889 5.774188 BFGS: 59 11:46:24 -101.597690 3.568143 BFGS: 60 11:46:24 -101.676684 1.429745 BFGS: 61 11:46:24 -101.678679 0.269386 BFGS: 62 11:46:24 -101.678702 0.023170 BFGS: 63 11:46:24 -101.678702 0.000039 BFGS: 64 11:46:24 -101.678702 0.000000 BFGS: 65 11:46:25 -101.678702 0.000000 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