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 13:03:43 -32.531709 33.643528 BFGS: 1 13:03:43 -35.358134 23.227125 BFGS: 2 13:03:43 -37.259827 14.914216 BFGS: 3 13:03:43 -38.426418 8.261791 BFGS: 4 13:03:43 -39.015821 2.995291 BFGS: 5 13:03:43 -39.163397 1.256303 BFGS: 6 13:03:43 -39.201947 1.312197 BFGS: 7 13:03:43 -39.252309 1.495019 BFGS: 8 13:03:43 -39.304385 1.922050 BFGS: 9 13:03:43 -39.358188 2.392044 BFGS: 10 13:03:43 -39.413786 2.822875 BFGS: 11 13:03:43 -39.475508 3.191042 BFGS: 12 13:03:44 -39.547330 3.487520 BFGS: 13 13:03:44 -39.632148 3.713512 BFGS: 14 13:03:44 -39.731622 3.876449 BFGS: 15 13:03:44 -39.846539 3.985743 BFGS: 16 13:03:44 -39.977268 4.050286 BFGS: 17 13:03:45 -40.124052 4.077608 BFGS: 18 13:03:45 -40.287173 4.073845 BFGS: 19 13:03:45 -40.467038 4.043976 BFGS: 20 13:03:45 -40.664215 3.992083 BFGS: 21 13:03:45 -40.879465 4.166972 BFGS: 22 13:03:45 -41.113823 4.534472 BFGS: 23 13:03:45 -41.369055 4.927976 BFGS: 24 13:03:45 -41.648733 5.441398 BFGS: 25 13:03:45 -41.954634 5.923110 BFGS: 26 13:03:45 -42.286000 6.454978 BFGS: 27 13:03:45 -42.645844 7.058742 BFGS: 28 13:03:46 -43.036775 7.709440 BFGS: 29 13:03:46 -43.463830 8.495670 BFGS: 30 13:03:46 -43.934875 9.443239 BFGS: 31 13:03:46 -44.449652 10.354926 BFGS: 32 13:03:46 -45.011515 11.367266 BFGS: 33 13:03:46 -45.628459 12.542904 BFGS: 34 13:03:46 -46.304561 13.800813 BFGS: 35 13:03:46 -47.046090 15.198996 BFGS: 36 13:03:46 -47.860563 16.752370 BFGS: 37 13:03:46 -48.760104 18.595499 BFGS: 38 13:03:46 -49.752636 20.517862 BFGS: 39 13:03:47 -50.846019 22.640891 BFGS: 40 13:03:47 -52.055022 25.211175 BFGS: 41 13:03:47 -53.394918 27.786457 BFGS: 42 13:03:47 -54.869417 30.567963 BFGS: 43 13:03:47 -56.489065 33.541794 BFGS: 44 13:03:47 -58.263267 36.649837 BFGS: 45 13:03:47 -60.197083 39.874852 BFGS: 46 13:03:47 -62.286697 42.661089 BFGS: 47 13:03:48 -64.507358 44.879486 BFGS: 48 13:03:48 -66.820558 45.893769 BFGS: 49 13:03:48 -69.129197 44.257909 BFGS: 50 13:03:48 -71.271118 38.288945 BFGS: 51 13:03:48 -72.973332 25.084965 BFGS: 52 13:03:48 -73.786211 5.624939 BFGS: 53 13:03:48 -73.882648 4.694868 BFGS: 54 13:03:48 -74.077945 1.026200 BFGS: 55 13:03:48 -74.080186 0.066392 BFGS: 56 13:03:48 -74.080205 0.001508 BFGS: 57 13:03:48 -74.080205 0.000009 BFGS: 58 13:03:48 -74.080205 0.000000 BFGS: 59 13:03:49 -74.080205 0.000000 Minimization converged after 59 steps. Maximum force component: 2.4480758133936527e-29 eV/Angstrom Maximum stress component: 9.729570834035091e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 1.86072927e-34 2.50000000e-01] [1.33473477e-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([[2.586087311877229, -2.96748772165939e-17, 1.2686710187403485e-30], [-1.2930436559386145, 2.239617308490286, 2.5373619222897383e-30], [3.920020808001319e-30, 1.1316129309142136e-29, 3.084796079853478]]) forces = [[ 2.17606739e-29 -9.42264820e-30 -2.66889691e-60] [-2.44807581e-29 4.71132410e-30 2.02789586e-31] [-5.44016847e-30 6.24249347e-47 6.33717455e-33] [ 3.42201354e-47 4.71132410e-30 6.67207495e-60]] stress = [-5.24181238e-11 -5.24181238e-11 -9.72957083e-11 -1.98500629e-40 -6.87629577e-41 4.29354587e-27] energy per atom = -18.520051316359687 =============================================== ==== 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 13:03:50 -32.829287 33.883804 BFGS: 1 13:03:50 -35.678480 23.409408 BFGS: 2 13:03:50 -37.604943 15.001137 BFGS: 3 13:03:50 -38.801875 8.306127 BFGS: 4 13:03:50 -39.436115 2.999879 BFGS: 5 13:03:51 -39.626270 1.873987 BFGS: 6 13:03:51 -39.714646 1.991346 BFGS: 7 13:03:51 -39.792117 2.122626 BFGS: 8 13:03:51 -39.871575 2.266192 BFGS: 9 13:03:51 -39.954104 2.681333 BFGS: 10 13:03:51 -40.020361 3.337142 BFGS: 11 13:03:51 -40.202724 2.872012 BFGS: 12 13:03:51 -40.411664 3.012804 BFGS: 13 13:03:51 -40.581246 3.245148 BFGS: 14 13:03:51 -40.757340 3.496403 BFGS: 15 13:03:51 -40.946126 3.770362 BFGS: 16 13:03:51 -41.150380 4.070267 BFGS: 17 13:03:51 -41.367693 4.407496 BFGS: 18 13:03:51 -41.605381 4.841468 BFGS: 19 13:03:51 -41.864424 5.237727 BFGS: 20 13:03:51 -42.141061 5.683916 BFGS: 21 13:03:51 -42.441580 6.157790 BFGS: 22 13:03:51 -42.765789 6.676479 BFGS: 23 13:03:51 -43.117072 7.246159 BFGS: 24 13:03:51 -43.500160 7.933251 BFGS: 25 13:03:51 -43.921237 8.757947 BFGS: 26 13:03:51 -44.381484 9.538654 BFGS: 27 13:03:51 -44.882343 10.398408 BFGS: 28 13:03:51 -45.429629 11.391681 BFGS: 29 13:03:51 -46.027917 12.444449 BFGS: 30 13:03:51 -46.681548 13.606497 BFGS: 31 13:03:52 -47.396358 14.889226 BFGS: 32 13:03:52 -48.178959 16.409655 BFGS: 33 13:03:52 -49.041610 17.980371 BFGS: 34 13:03:52 -49.986801 19.707460 BFGS: 35 13:03:52 -51.022926 21.602142 BFGS: 36 13:03:52 -52.164109 23.896044 BFGS: 37 13:03:52 -53.420463 26.167500 BFGS: 38 13:03:52 -54.795457 28.609895 BFGS: 39 13:03:52 -56.297877 31.217299 BFGS: 40 13:03:52 -57.936174 33.952326 BFGS: 41 13:03:52 -59.714440 36.830716 BFGS: 42 13:03:52 -61.634168 39.396914 BFGS: 43 13:03:52 -63.677307 41.642924 BFGS: 44 13:03:52 -65.822149 43.175218 BFGS: 45 13:03:53 -68.016416 43.046591 BFGS: 46 13:03:53 -70.166478 40.364374 BFGS: 47 13:03:53 -72.103529 33.357690 BFGS: 48 13:03:53 -73.556239 19.428224 BFGS: 49 13:03:53 -74.051957 5.941644 BFGS: 50 13:03:53 -74.078264 1.521082 BFGS: 51 13:03:53 -74.080202 0.069223 BFGS: 52 13:03:53 -74.080205 0.001720 BFGS: 53 13:03:53 -74.080205 0.000170 BFGS: 54 13:03:53 -74.080205 0.000008 BFGS: 55 13:03:53 -74.080205 0.000000 BFGS: 56 13:03:53 -74.080205 0.000000 Minimization converged after 56 steps. Maximum force component: 2.4480758133956512e-29 eV/Angstrom Maximum stress component: 5.705810703676395e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 8.15793075e-35 2.50000000e-01] [1.92725237e-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([[2.58608731187934, -9.295051817705472e-18, -1.1999013636027516e-32], [-1.29304365593967, 2.2396173084921225, -2.4023930472555593e-32], [-3.7160902376593356e-32, -1.0813072148894826e-31, 3.084796079874624]]) forces = [[-2.44807581e-29 4.71132410e-30 3.24463337e-30] [ 2.44807581e-29 -4.71132410e-30 -3.24463337e-30] [-1.90405897e-29 1.41339723e-29 -1.01129368e-61] [ 1.90405897e-29 -1.41339723e-29 1.01129368e-61]] stress = [-1.78537953e-11 -1.78537953e-11 5.70581070e-10 8.32581897e-33 -2.06010594e-33 6.53649087e-27] energy per atom = -18.52005131635969 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0