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 13:06:04 -32.345454 34.048700 BFGS: 1 13:06:04 -35.210510 23.603462 BFGS: 2 13:06:04 -37.142006 15.183336 BFGS: 3 13:06:04 -38.329949 8.481405 BFGS: 4 13:06:04 -38.934119 3.174446 BFGS: 5 13:06:04 -39.087595 1.179195 BFGS: 6 13:06:04 -39.121707 1.225930 BFGS: 7 13:06:04 -39.167599 1.310444 BFGS: 8 13:06:04 -39.215164 1.729401 BFGS: 9 13:06:04 -39.268162 2.191446 BFGS: 10 13:06:05 -39.331200 2.489959 BFGS: 11 13:06:05 -39.403888 2.709875 BFGS: 12 13:06:05 -39.487878 2.858991 BFGS: 13 13:06:05 -39.583838 2.948881 BFGS: 14 13:06:05 -39.691935 2.990919 BFGS: 15 13:06:05 -39.812186 2.994761 BFGS: 16 13:06:05 -39.944656 2.968183 BFGS: 17 13:06:05 -40.089539 2.917380 BFGS: 18 13:06:05 -40.247201 3.088996 BFGS: 19 13:06:05 -40.418192 3.342586 BFGS: 20 13:06:05 -40.603260 3.620999 BFGS: 21 13:06:06 -40.803353 3.926982 BFGS: 22 13:06:06 -41.019631 4.263632 BFGS: 23 13:06:06 -41.253477 4.634448 BFGS: 24 13:06:07 -41.507083 5.056186 BFGS: 25 13:06:07 -41.781907 5.509349 BFGS: 26 13:06:07 -42.080040 6.010420 BFGS: 27 13:06:07 -42.404061 6.565209 BFGS: 28 13:06:08 -42.757191 7.180657 BFGS: 29 13:06:08 -43.142055 7.863986 BFGS: 30 13:06:08 -43.564755 8.690603 BFGS: 31 13:06:08 -44.033491 9.687776 BFGS: 32 13:06:08 -44.549140 10.658580 BFGS: 33 13:06:08 -45.115645 11.743736 BFGS: 34 13:06:09 -45.741538 13.010424 BFGS: 35 13:06:09 -46.432503 14.395109 BFGS: 36 13:06:09 -47.196377 15.935741 BFGS: 37 13:06:09 -48.041935 17.669880 BFGS: 38 13:06:09 -48.984094 19.747389 BFGS: 39 13:06:09 -50.032517 21.968402 BFGS: 40 13:06:09 -51.199411 24.479637 BFGS: 41 13:06:09 -52.506418 27.623320 BFGS: 42 13:06:09 -53.976321 30.875811 BFGS: 43 13:06:09 -55.620191 34.560372 BFGS: 44 13:06:09 -57.461333 38.776963 BFGS: 45 13:06:09 -59.529335 43.547892 BFGS: 46 13:06:09 -61.857194 49.063247 BFGS: 47 13:06:09 -64.473545 55.027824 BFGS: 48 13:06:09 -67.406469 61.816779 BFGS: 49 13:06:09 -70.697586 69.048520 BFGS: 50 13:06:09 -74.363992 76.664461 BFGS: 51 13:06:09 -78.415912 84.127386 BFGS: 52 13:06:09 -82.827187 90.591063 BFGS: 53 13:06:09 -87.516143 94.527049 BFGS: 54 13:06:09 -92.290322 92.582494 BFGS: 55 13:06:10 -96.747557 79.229244 BFGS: 56 13:06:10 -100.118763 43.351421 BFGS: 57 13:06:10 -101.008660 33.457952 BFGS: 58 13:06:10 -101.409889 5.774188 BFGS: 59 13:06:10 -101.597690 3.568143 BFGS: 60 13:06:11 -101.676684 1.429745 BFGS: 61 13:06:11 -101.678679 0.269386 BFGS: 62 13:06:11 -101.678702 0.023170 BFGS: 63 13:06:11 -101.678702 0.000039 BFGS: 64 13:06:11 -101.678702 0.000000 BFGS: 65 13:06:11 -101.678702 0.000000 Minimization converged after 65 steps. Maximum force component: 1.6179403468488063e-29 eV/Angstrom Maximum stress component: 1.3405209717843416e-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([[2.5637288147704487, -8.425620506225465e-18, 1.003836543061668e-30], [-1.2818644073852243, 2.2202542820053743, 2.0076897194809302e-30], [5.390593856418255e-30, 1.5561070496449473e-29, 2.6928739225758327]]) forces = [[ 3.54369062e-61 1.02296001e-60 1.77025247e-31] [ 1.61794035e-29 -9.34118295e-30 -1.77025247e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.34052097e-10 1.34052097e-10 -1.11489455e-10 1.09951305e-32 -3.80882553e-32 6.30581730e-26] energy per atom = -25.419675613607126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0