element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_b_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.5128', '3.137894'] Parameter values for parameter set 1: ['2.5119', '2.9392492'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5128, 0, 0], [-1.2564, 2.1761486346295, 0], [0, 0, 7.8849]] ========================================= Step Time Energy fmax BFGS: 0 15:48:38 -32.531709 33.6435 BFGS: 1 15:48:38 -35.358134 23.2271 BFGS: 2 15:48:38 -37.259827 14.9142 BFGS: 3 15:48:38 -38.426418 8.2618 BFGS: 4 15:48:38 -39.015821 2.9953 BFGS: 5 15:48:38 -39.163397 1.2563 BFGS: 6 15:48:38 -39.201947 1.3122 BFGS: 7 15:48:38 -39.252309 1.4950 BFGS: 8 15:48:38 -39.304385 1.9220 BFGS: 9 15:48:38 -39.358188 2.3920 BFGS: 10 15:48:38 -39.413786 2.8229 BFGS: 11 15:48:38 -39.475508 3.1910 BFGS: 12 15:48:38 -39.547330 3.4875 BFGS: 13 15:48:38 -39.632148 3.7135 BFGS: 14 15:48:38 -39.731622 3.8764 BFGS: 15 15:48:38 -39.846539 3.9857 BFGS: 16 15:48:38 -39.977268 4.0503 BFGS: 17 15:48:39 -40.124052 4.0776 BFGS: 18 15:48:39 -40.287173 4.0738 BFGS: 19 15:48:39 -40.467038 4.0440 BFGS: 20 15:48:39 -40.664215 3.9921 BFGS: 21 15:48:39 -40.879465 4.1670 BFGS: 22 15:48:39 -41.113823 4.5345 BFGS: 23 15:48:39 -41.369055 4.9280 BFGS: 24 15:48:39 -41.648733 5.4414 BFGS: 25 15:48:39 -41.954634 5.9231 BFGS: 26 15:48:39 -42.286000 6.4550 BFGS: 27 15:48:39 -42.645844 7.0587 BFGS: 28 15:48:39 -43.036775 7.7094 BFGS: 29 15:48:39 -43.463830 8.4957 BFGS: 30 15:48:39 -43.934875 9.4432 BFGS: 31 15:48:39 -44.449652 10.3549 BFGS: 32 15:48:39 -45.011515 11.3673 BFGS: 33 15:48:39 -45.628459 12.5429 BFGS: 34 15:48:40 -46.304561 13.8008 BFGS: 35 15:48:40 -47.046090 15.1990 BFGS: 36 15:48:40 -47.860563 16.7524 BFGS: 37 15:48:40 -48.760104 18.5955 BFGS: 38 15:48:40 -49.752636 20.5179 BFGS: 39 15:48:40 -50.846019 22.6409 BFGS: 40 15:48:40 -52.055022 25.2112 BFGS: 41 15:48:40 -53.394918 27.7865 BFGS: 42 15:48:40 -54.869417 30.5680 BFGS: 43 15:48:40 -56.489065 33.5418 BFGS: 44 15:48:40 -58.263267 36.6498 BFGS: 45 15:48:40 -60.197083 39.8749 BFGS: 46 15:48:40 -62.286697 42.6611 BFGS: 47 15:48:40 -64.507358 44.8795 BFGS: 48 15:48:40 -66.820558 45.8938 BFGS: 49 15:48:40 -69.129197 44.2579 BFGS: 50 15:48:40 -71.271118 38.2889 BFGS: 51 15:48:40 -72.973332 25.0850 BFGS: 52 15:48:40 -73.786211 5.6249 BFGS: 53 15:48:40 -73.882648 4.6949 BFGS: 54 15:48:40 -74.077945 1.0262 BFGS: 55 15:48:40 -74.080186 0.0664 BFGS: 56 15:48:40 -74.080205 0.0015 BFGS: 57 15:48:41 -74.080205 0.0000 BFGS: 58 15:48:41 -74.080205 0.0000 BFGS: 59 15:48:41 -74.080205 0.0000 Minimization converged after 59 steps. Maximum force component: 6.460200063122135e-30 eV/Angstrom Maximum stress component: 9.730552332795204e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 2.77208988e-34 2.50000000e-01] [1.23374017e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5860873118772276, -8.694984013808433e-18, 3.8719487114494263e-31], [-1.2930436559386138, 2.239617308490289, 7.743971009333453e-31], [1.1964364073018059e-30, 3.453917630223812e-30, 3.084796079853478]]) forces = [[-6.46020006e-30 1.76674654e-30 -2.03622793e-61] [ 5.44016847e-30 -4.71132410e-30 -1.22178707e-60] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.36004212e-30 -2.35566205e-30 -1.22177933e-60]] stress = [-5.23768813e-11 -5.23768813e-11 -9.73055233e-11 2.91403664e-32 1.03005294e-33 3.03600057e-26] energy per atom = -18.520051316359652 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5119, 0, 0], [-1.25595, 2.1753692117661, 0], [0, 0, 7.3831]] ========================================= Step Time Energy fmax BFGS: 0 15:48:42 -32.829287 33.8838 BFGS: 1 15:48:42 -35.678480 23.4094 BFGS: 2 15:48:42 -37.604943 15.0011 BFGS: 3 15:48:42 -38.801875 8.3061 BFGS: 4 15:48:42 -39.436115 2.9999 BFGS: 5 15:48:42 -39.626270 1.8740 BFGS: 6 15:48:42 -39.714646 1.9913 BFGS: 7 15:48:42 -39.792117 2.1226 BFGS: 8 15:48:42 -39.871575 2.2662 BFGS: 9 15:48:42 -39.954104 2.6813 BFGS: 10 15:48:42 -40.020361 3.3371 BFGS: 11 15:48:42 -40.202724 2.8720 BFGS: 12 15:48:42 -40.411664 3.0128 BFGS: 13 15:48:42 -40.581246 3.2451 BFGS: 14 15:48:42 -40.757340 3.4964 BFGS: 15 15:48:42 -40.946126 3.7704 BFGS: 16 15:48:42 -41.150380 4.0703 BFGS: 17 15:48:42 -41.367693 4.4075 BFGS: 18 15:48:42 -41.605381 4.8415 BFGS: 19 15:48:42 -41.864424 5.2377 BFGS: 20 15:48:42 -42.141061 5.6839 BFGS: 21 15:48:42 -42.441580 6.1578 BFGS: 22 15:48:42 -42.765789 6.6765 BFGS: 23 15:48:42 -43.117072 7.2462 BFGS: 24 15:48:42 -43.500160 7.9333 BFGS: 25 15:48:42 -43.921237 8.7579 BFGS: 26 15:48:42 -44.381484 9.5387 BFGS: 27 15:48:42 -44.882343 10.3984 BFGS: 28 15:48:42 -45.429629 11.3917 BFGS: 29 15:48:42 -46.027917 12.4444 BFGS: 30 15:48:42 -46.681548 13.6065 BFGS: 31 15:48:43 -47.396358 14.8892 BFGS: 32 15:48:43 -48.178959 16.4097 BFGS: 33 15:48:43 -49.041610 17.9804 BFGS: 34 15:48:43 -49.986801 19.7075 BFGS: 35 15:48:43 -51.022926 21.6021 BFGS: 36 15:48:43 -52.164109 23.8960 BFGS: 37 15:48:43 -53.420463 26.1675 BFGS: 38 15:48:43 -54.795457 28.6099 BFGS: 39 15:48:43 -56.297877 31.2173 BFGS: 40 15:48:43 -57.936174 33.9523 BFGS: 41 15:48:43 -59.714440 36.8307 BFGS: 42 15:48:43 -61.634168 39.3969 BFGS: 43 15:48:43 -63.677307 41.6429 BFGS: 44 15:48:43 -65.822149 43.1752 BFGS: 45 15:48:43 -68.016416 43.0466 BFGS: 46 15:48:43 -70.166478 40.3644 BFGS: 47 15:48:43 -72.103529 33.3577 BFGS: 48 15:48:43 -73.556239 19.4282 BFGS: 49 15:48:43 -74.051957 5.9416 BFGS: 50 15:48:43 -74.078264 1.5211 BFGS: 51 15:48:43 -74.080202 0.0692 BFGS: 52 15:48:43 -74.080205 0.0017 BFGS: 53 15:48:43 -74.080205 0.0002 BFGS: 54 15:48:43 -74.080205 0.0000 BFGS: 55 15:48:43 -74.080205 0.0000 BFGS: 56 15:48:43 -74.080205 0.0000 Minimization converged after 56 steps. Maximum force component: 1.0880336948425118e-29 eV/Angstrom Maximum stress component: 5.705776184504263e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 2.58256109e-35 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5860873118793406, 2.9407311324628396e-17, 1.4764727172241776e-32], [-1.2930436559396703, 2.2396173084921216, 2.9568219728133916e-32], [4.5784892078147247e-32, 1.322490461599388e-31, 3.084796079874624]]) forces = [[-1.08803369e-29 9.42264820e-30 -6.48926674e-30] [ 1.08803369e-29 -9.42264820e-30 6.48926674e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.78679622e-11 -1.78679622e-11 5.70577618e-10 1.90304434e-32 9.55765368e-42 4.29973564e-27] energy per atom = -18.5200513163597 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0