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 13:03:42 -32.333067 33.928028 BFGS: 1 13:03:42 -35.184853 23.469871 BFGS: 2 13:03:42 -37.104543 15.076968 BFGS: 3 13:03:42 -38.281889 8.397720 BFGS: 4 13:03:42 -38.875671 3.109855 BFGS: 5 13:03:42 -39.019469 1.091417 BFGS: 6 13:03:42 -39.048624 1.130729 BFGS: 7 13:03:42 -39.090509 1.208896 BFGS: 8 13:03:42 -39.133824 1.669303 BFGS: 9 13:03:42 -39.179718 2.071802 BFGS: 10 13:03:43 -39.225457 2.500806 BFGS: 11 13:03:43 -39.272729 2.904860 BFGS: 12 13:03:43 -39.320139 3.306713 BFGS: 13 13:03:43 -39.368164 3.704544 BFGS: 14 13:03:43 -39.417392 4.096903 BFGS: 15 13:03:43 -39.468530 4.482527 BFGS: 16 13:03:43 -39.522425 4.860290 BFGS: 17 13:03:43 -39.580068 5.229192 BFGS: 18 13:03:43 -39.642599 5.588383 BFGS: 19 13:03:43 -39.711306 5.937180 BFGS: 20 13:03:43 -39.787632 6.275084 BFGS: 21 13:03:43 -39.873165 6.601794 BFGS: 22 13:03:43 -39.969649 6.917201 BFGS: 23 13:03:43 -40.078980 7.221385 BFGS: 24 13:03:43 -40.203220 7.514595 BFGS: 25 13:03:44 -40.345125 7.797239 BFGS: 26 13:03:44 -40.506943 8.069472 BFGS: 27 13:03:44 -40.691091 8.332375 BFGS: 28 13:03:44 -40.901580 8.619177 BFGS: 29 13:03:44 -41.143327 8.922122 BFGS: 30 13:03:44 -41.418485 9.164523 BFGS: 31 13:03:44 -41.730489 9.406686 BFGS: 32 13:03:44 -42.090011 9.643119 BFGS: 33 13:03:45 -42.499255 10.085128 BFGS: 34 13:03:45 -42.960323 11.130196 BFGS: 35 13:03:45 -43.482035 12.254293 BFGS: 36 13:03:45 -44.068915 13.513393 BFGS: 37 13:03:45 -44.728756 14.925518 BFGS: 38 13:03:46 -45.470328 16.510964 BFGS: 39 13:03:46 -46.303489 18.292356 BFGS: 40 13:03:46 -47.244949 20.418590 BFGS: 41 13:03:46 -48.302849 22.681055 BFGS: 42 13:03:46 -49.490281 25.219663 BFGS: 43 13:03:46 -50.833194 28.314813 BFGS: 44 13:03:46 -52.340975 31.509767 BFGS: 45 13:03:46 -54.028906 35.041671 BFGS: 46 13:03:46 -55.915929 38.953323 BFGS: 47 13:03:46 -58.017913 43.087826 BFGS: 48 13:03:46 -60.347795 47.455178 BFGS: 49 13:03:47 -62.913244 51.903120 BFGS: 50 13:03:47 -65.694861 55.515673 BFGS: 51 13:03:47 -68.634410 57.572562 BFGS: 52 13:03:47 -71.610866 56.513397 BFGS: 53 13:03:47 -74.413446 49.960009 BFGS: 54 13:03:47 -76.649521 32.325034 BFGS: 55 13:03:47 -77.707411 19.772387 BFGS: 56 13:03:47 -78.060690 19.459735 BFGS: 57 13:03:47 -79.915649 17.685741 BFGS: 58 13:03:48 -81.574840 15.349667 BFGS: 59 13:03:48 -82.985616 12.356098 BFGS: 60 13:03:48 -84.057714 8.352659 BFGS: 61 13:03:48 -84.673778 4.462601 BFGS: 62 13:03:48 -84.765399 0.823690 BFGS: 63 13:03:48 -84.769490 0.448847 BFGS: 64 13:03:48 -84.769578 0.116998 BFGS: 65 13:03:48 -84.769584 0.000188 BFGS: 66 13:03:48 -84.769584 0.000002 BFGS: 67 13:03:48 -84.769584 0.000000 BFGS: 68 13:03:49 -84.769584 0.000000 Minimization converged after 68 steps. Maximum force component: 1.4901205796859565e-29 eV/Angstrom Maximum stress component: 7.793269070954916e-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] [1.22627586e-34 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 0.00000000e+00]] cellpar = Cell([[2.5758439735245546, -1.094473032313253e-17, 1.2491115233345388e-29], [-1.2879219867622773, 2.230746317257314, 2.498231366174695e-29], [4.9730321460667745e-29, 1.4355840559134651e-28, 2.900596913473046]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.09594783e-30 -1.17316571e-30 1.31382929e-59] [ 1.49012058e-29 -7.03899424e-30 -2.62769358e-59] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.95094862e-12 -2.95094862e-12 7.79326907e-12 -2.53992869e-33 -4.39928641e-33 -1.22437254e-28] energy per atom = -21.192396089502875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0