element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_hP4_156_ab_a_b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5712', '1.726159', '0.64183205', '0.0038650843', '0.17023837', '0.5130645'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0. 0. 0.64183205] [0.33333333 0.66666667 0.17023837] [0. 0. 0.00386508] [0.33333333 0.66666667 0.5130645 ]] spacegroup = 156 cell = [[2.5712, 0, 0], [-1.2856, 2.2267245182105, 0], [0, 0, 4.4383]] ========================================= Step Time Energy fmax BFGS: 0 16:01:25 -55.764219 13.617173 BFGS: 1 16:01:25 -57.435140 12.240503 BFGS: 2 16:01:25 -58.843953 10.127777 BFGS: 3 16:01:25 -59.968727 5.920135 BFGS: 4 16:01:25 -60.452780 7.240451 BFGS: 5 16:01:25 -60.779533 5.966358 BFGS: 6 16:01:25 -61.210446 7.784120 BFGS: 7 16:01:26 -61.650746 8.325580 BFGS: 8 16:01:26 -62.097428 8.740243 BFGS: 9 16:01:26 -62.542371 11.568342 BFGS: 10 16:01:26 -62.980359 15.688261 BFGS: 11 16:01:27 -63.401282 20.256194 BFGS: 12 16:01:27 -63.805984 23.721226 BFGS: 13 16:01:27 -64.196533 28.172328 BFGS: 14 16:01:27 -64.579653 31.529529 BFGS: 15 16:01:27 -64.968578 35.053408 BFGS: 16 16:01:28 -65.370735 38.144484 BFGS: 17 16:01:28 -65.796122 41.418463 BFGS: 18 16:01:28 -66.249790 44.056608 BFGS: 19 16:01:28 -66.735885 47.427171 BFGS: 20 16:01:28 -67.251398 49.685068 BFGS: 21 16:01:28 -67.805587 53.028336 BFGS: 22 16:01:28 -68.384378 54.987482 BFGS: 23 16:01:28 -68.997577 58.316063 BFGS: 24 16:01:29 -69.627878 60.350642 BFGS: 25 16:01:29 -70.262485 62.469282 BFGS: 26 16:01:29 -70.906507 63.884203 BFGS: 27 16:01:29 -71.562570 65.098480 BFGS: 28 16:01:29 -72.240008 65.971914 BFGS: 29 16:01:29 -72.951744 67.413106 BFGS: 30 16:01:29 -73.707981 68.622641 BFGS: 31 16:01:29 -74.520391 69.492477 BFGS: 32 16:01:30 -75.408300 70.266892 BFGS: 33 16:01:30 -76.387986 70.670837 BFGS: 34 16:01:30 -77.478285 71.331653 BFGS: 35 16:01:30 -78.687296 71.574943 BFGS: 36 16:01:30 -80.020817 72.156824 BFGS: 37 16:01:31 -81.466575 72.439953 BFGS: 38 16:01:31 -83.018520 73.454628 BFGS: 39 16:01:31 -84.653786 73.621971 BFGS: 40 16:01:31 -86.377112 75.196065 BFGS: 41 16:01:31 -88.163642 74.807611 BFGS: 42 16:01:32 -90.017808 77.898722 BFGS: 43 16:01:32 -91.723772 65.460155 BFGS: 44 16:01:32 -93.572681 63.340285 BFGS: 45 16:01:32 -95.585637 74.538353 BFGS: 46 16:01:33 -97.576532 81.100976 BFGS: 47 16:01:33 -99.526655 84.485094 BFGS: 48 16:01:33 -101.456219 87.665458 BFGS: 49 16:01:33 -103.342897 88.827148 BFGS: 50 16:01:34 -105.178742 90.246283 BFGS: 51 16:01:34 -106.927921 88.272273 BFGS: 52 16:01:34 -108.577580 88.654749 BFGS: 53 16:01:34 -110.090813 81.445406 BFGS: 54 16:01:34 -111.457747 81.727264 BFGS: 55 16:01:34 -112.640193 70.233230 BFGS: 56 16:01:35 -113.624274 65.525787 BFGS: 57 16:01:35 -114.389272 51.633106 BFGS: 58 16:01:35 -114.923831 41.222120 BFGS: 59 16:01:35 -115.235254 23.387836 BFGS: 60 16:01:36 -115.345238 15.378687 BFGS: 61 16:01:36 -115.412654 5.450189 BFGS: 62 16:01:36 -115.427151 5.033339 BFGS: 63 16:01:36 -115.428487 4.851856 BFGS: 64 16:01:37 -115.429294 5.128931 BFGS: 65 16:01:37 -115.431353 5.655607 BFGS: 66 16:01:37 -115.436733 6.933258 BFGS: 67 16:01:37 -115.451391 9.189581 BFGS: 68 16:01:38 -115.489580 12.977159 BFGS: 69 16:01:38 -115.543949 16.251094 BFGS: 70 16:01:38 -115.608607 19.079643 BFGS: 71 16:01:38 -115.680682 21.766933 BFGS: 72 16:01:39 -115.741351 24.977992 BFGS: 73 16:01:39 -116.071185 12.037806 BFGS: 74 16:01:39 -116.183566 14.650802 BFGS: 75 16:01:40 -116.269973 17.486600 BFGS: 76 16:01:40 -116.472708 17.973894 BFGS: 77 16:01:40 -116.780066 18.123854 BFGS: 78 16:01:40 -117.148772 17.546333 BFGS: 79 16:01:41 -117.569380 17.082108 BFGS: 80 16:01:41 -118.042037 16.468569 BFGS: 81 16:01:41 -118.573142 15.955354 BFGS: 82 16:01:42 -119.169783 15.401922 BFGS: 83 16:01:42 -119.841028 14.875057 BFGS: 84 16:01:42 -120.600165 14.389751 BFGS: 85 16:01:43 -121.463520 14.491877 BFGS: 86 16:01:43 -122.448793 15.259470 BFGS: 87 16:01:43 -123.578833 16.196687 BFGS: 88 16:01:44 -124.874488 17.338708 BFGS: 89 16:01:44 -126.357744 18.637621 BFGS: 90 16:01:44 -128.036208 19.819154 BFGS: 91 16:01:45 -129.882554 20.283417 BFGS: 92 16:01:45 -131.795494 18.904822 BFGS: 93 16:01:45 -133.579782 18.786033 BFGS: 94 16:01:45 -134.988450 17.469781 BFGS: 95 16:01:46 -135.850543 14.663366 BFGS: 96 16:01:46 -136.348418 20.540610 BFGS: 97 16:01:46 -136.700439 12.712743 BFGS: 98 16:01:46 -136.940770 18.533700 BFGS: 99 16:01:47 -137.150682 18.595508 BFGS: 100 16:01:47 -137.328813 7.305428 BFGS: 101 16:01:47 -137.354370 2.236155 BFGS: 102 16:01:48 -137.357542 0.150774 BFGS: 103 16:01:48 -137.357570 0.006049 BFGS: 104 16:01:48 -137.357570 0.001714 BFGS: 105 16:01:48 -137.357570 0.000193 BFGS: 106 16:01:49 -137.357570 0.000004 BFGS: 107 16:01:49 -137.357570 0.000001 BFGS: 108 16:01:49 -137.357570 0.000000 BFGS: 109 16:01:49 -137.357570 0.000000 Minimization converged after 109 steps. Maximum force component: 1.48285489497222e-09 eV/Angstrom Maximum stress component: 3.030841688628144e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'N'] basis = [[0.00000000e+00 0.00000000e+00 6.92574626e-01] [3.33333333e-01 6.66666667e-01 2.01093105e-01] [3.67419002e-32 7.34838004e-32 9.66952543e-01] [3.33333333e-01 6.66666667e-01 4.68379731e-01]] cellpar = Cell([[1.54948796126122, 9.98891113512508e-17, 2.6099867925380034e-16], [-0.77474398063061, 1.3418959373103734, 6.814241445651131e-16], [1.0018198097492373e-15, 3.569271510379459e-15, 5.520479423473945]]) forces = [[-1.83009034e-25 -6.52022374e-25 -1.00846240e-09] [-1.14011519e-25 -4.06195957e-25 -6.28250448e-10] [ 2.69096178e-25 9.58744143e-25 1.48285489e-09] [ 2.79193273e-26 9.94706418e-26 1.53848097e-10]] stress = [-2.97729625e-11 -2.97729625e-11 -3.03084169e-10 4.24388903e-25 -3.27637549e-25 4.97767226e-27] energy per atom = -34.33939251048806 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0