element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_187_ad_be 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: ['2.5122', '3.2395112'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0. 0. 0.5 ] [0.66666667 0.33333333 0. ]] spacegroup = 187 cell = [[2.5122, 0, 0], [-1.2561, 2.1756290193873, 0], [0, 0, 8.1383]] ========================================= Step Time Energy fmax BFGS: 0 15:48:37 -32.333067 33.9280 BFGS: 1 15:48:38 -35.184853 23.4699 BFGS: 2 15:48:38 -37.104543 15.0770 BFGS: 3 15:48:38 -38.281889 8.3977 BFGS: 4 15:48:38 -38.875671 3.1099 BFGS: 5 15:48:38 -39.019469 1.0914 BFGS: 6 15:48:38 -39.048624 1.1307 BFGS: 7 15:48:38 -39.090509 1.2089 BFGS: 8 15:48:38 -39.133824 1.6693 BFGS: 9 15:48:38 -39.179718 2.0718 BFGS: 10 15:48:38 -39.225457 2.5008 BFGS: 11 15:48:38 -39.272729 2.9049 BFGS: 12 15:48:38 -39.320139 3.3067 BFGS: 13 15:48:38 -39.368164 3.7045 BFGS: 14 15:48:38 -39.417392 4.0969 BFGS: 15 15:48:38 -39.468530 4.4825 BFGS: 16 15:48:38 -39.522425 4.8603 BFGS: 17 15:48:38 -39.580068 5.2292 BFGS: 18 15:48:38 -39.642599 5.5884 BFGS: 19 15:48:38 -39.711306 5.9372 BFGS: 20 15:48:38 -39.787632 6.2751 BFGS: 21 15:48:38 -39.873165 6.6018 BFGS: 22 15:48:38 -39.969649 6.9172 BFGS: 23 15:48:38 -40.078980 7.2214 BFGS: 24 15:48:38 -40.203220 7.5146 BFGS: 25 15:48:38 -40.345125 7.7972 BFGS: 26 15:48:38 -40.506943 8.0695 BFGS: 27 15:48:38 -40.691091 8.3324 BFGS: 28 15:48:38 -40.901580 8.6192 BFGS: 29 15:48:39 -41.143327 8.9221 BFGS: 30 15:48:39 -41.418485 9.1645 BFGS: 31 15:48:39 -41.730489 9.4067 BFGS: 32 15:48:39 -42.090011 9.6431 BFGS: 33 15:48:39 -42.499255 10.0851 BFGS: 34 15:48:39 -42.960323 11.1302 BFGS: 35 15:48:39 -43.482035 12.2543 BFGS: 36 15:48:39 -44.068915 13.5134 BFGS: 37 15:48:39 -44.728756 14.9255 BFGS: 38 15:48:39 -45.470328 16.5110 BFGS: 39 15:48:39 -46.303489 18.2924 BFGS: 40 15:48:39 -47.244949 20.4186 BFGS: 41 15:48:39 -48.302849 22.6811 BFGS: 42 15:48:39 -49.490281 25.2197 BFGS: 43 15:48:39 -50.833194 28.3148 BFGS: 44 15:48:39 -52.340975 31.5098 BFGS: 45 15:48:39 -54.028906 35.0417 BFGS: 46 15:48:39 -55.915929 38.9533 BFGS: 47 15:48:39 -58.017913 43.0878 BFGS: 48 15:48:39 -60.347795 47.4552 BFGS: 49 15:48:39 -62.913244 51.9031 BFGS: 50 15:48:39 -65.694861 55.5157 BFGS: 51 15:48:39 -68.634410 57.5726 BFGS: 52 15:48:39 -71.610866 56.5134 BFGS: 53 15:48:39 -74.413446 49.9600 BFGS: 54 15:48:39 -76.649521 32.3250 BFGS: 55 15:48:39 -77.707411 19.7724 BFGS: 56 15:48:39 -78.060690 19.4597 BFGS: 57 15:48:39 -79.915649 17.6857 BFGS: 58 15:48:39 -81.574840 15.3497 BFGS: 59 15:48:39 -82.985616 12.3561 BFGS: 60 15:48:39 -84.057714 8.3527 BFGS: 61 15:48:39 -84.673778 4.4626 BFGS: 62 15:48:40 -84.765399 0.8237 BFGS: 63 15:48:40 -84.769490 0.4488 BFGS: 64 15:48:40 -84.769578 0.1170 BFGS: 65 15:48:40 -84.769584 0.0002 BFGS: 66 15:48:40 -84.769584 0.0000 BFGS: 67 15:48:40 -84.769584 0.0000 BFGS: 68 15:48:40 -84.769584 0.0000 Minimization converged after 68 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.798231672248188e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [0.00000000e+00 3.17383469e-35 5.00000000e-01] [6.66666667e-01 3.33333333e-01 0.00000000e+00]] cellpar = Cell([[2.5758439735245524, -1.7861483400124048e-17, 2.875918399132818e-29], [-1.2879219867622762, 2.230746317257315, 5.751841810298204e-29], [1.1449788017199824e-28, 3.305268207076438e-28, 2.900596913473046]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.98383543e-12 -2.98383543e-12 7.79823167e-12 2.28593653e-32 4.39928712e-33 -1.75102349e-28] energy per atom = -21.19239608950287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0