element(s): ['Bi'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7396', '0.47941553', '0.14686909'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0.14686909 0.64686909 0. ]] spacegroup = 140 cell = [[8.7396, 0, 0], [0, 8.7396, 0], [0, 0, 4.1899]] ========================================= Step Time Energy fmax BFGS: 0 16:34:12 -55.601941 11.937590 BFGS: 1 16:34:12 -57.212564 12.138214 BFGS: 2 16:34:13 -58.848775 12.311138 BFGS: 3 16:34:13 -60.497955 12.464534 BFGS: 4 16:34:13 -62.144257 12.599401 BFGS: 5 16:34:13 -63.762815 12.658327 BFGS: 6 16:34:13 -65.385895 12.659794 BFGS: 7 16:34:13 -67.005792 12.585897 BFGS: 8 16:34:13 -68.611416 12.412537 BFGS: 9 16:34:13 -70.191783 12.112392 BFGS: 10 16:34:13 -71.707205 11.594667 BFGS: 11 16:34:13 -73.098473 10.814916 BFGS: 12 16:34:13 -74.314589 9.743047 BFGS: 13 16:34:13 -75.365736 8.474880 BFGS: 14 16:34:13 -76.232454 7.249658 BFGS: 15 16:34:13 -76.928922 6.074382 BFGS: 16 16:34:13 -77.523988 5.980580 BFGS: 17 16:34:13 -78.066740 6.675011 BFGS: 18 16:34:13 -78.593476 7.214025 BFGS: 19 16:34:13 -79.125461 7.636513 BFGS: 20 16:34:13 -79.667384 7.983708 BFGS: 21 16:34:13 -80.219242 8.282276 BFGS: 22 16:34:13 -80.780187 8.547759 BFGS: 23 16:34:13 -81.349735 8.788476 BFGS: 24 16:34:13 -81.927950 9.008439 BFGS: 25 16:34:13 -82.516132 9.205917 BFGS: 26 16:34:13 -83.113596 9.389686 BFGS: 27 16:34:13 -83.722103 9.561349 BFGS: 28 16:34:13 -84.338236 9.712177 BFGS: 29 16:34:13 -84.967322 9.837694 BFGS: 30 16:34:13 -85.610969 9.932757 BFGS: 31 16:34:13 -86.271447 9.990846 BFGS: 32 16:34:13 -86.948677 10.007321 BFGS: 33 16:34:13 -87.646471 9.969040 BFGS: 34 16:34:13 -88.364933 9.862886 BFGS: 35 16:34:13 -89.105868 9.663998 BFGS: 36 16:34:13 -89.869755 9.345677 BFGS: 37 16:34:13 -90.653335 8.868901 BFGS: 38 16:34:13 -91.448420 8.167158 BFGS: 39 16:34:13 -92.230470 8.900147 BFGS: 40 16:34:14 -92.943384 10.504879 BFGS: 41 16:34:14 -93.480932 12.642232 BFGS: 42 16:34:14 -93.840831 13.975772 BFGS: 43 16:34:14 -94.286985 14.911353 BFGS: 44 16:34:14 -94.927975 13.658862 BFGS: 45 16:34:14 -95.489238 11.989553 BFGS: 46 16:34:14 -95.955779 10.394705 BFGS: 47 16:34:14 -96.339924 8.912680 BFGS: 48 16:34:14 -96.664687 7.605817 BFGS: 49 16:34:14 -96.946519 6.507819 BFGS: 50 16:34:14 -97.199753 7.251063 BFGS: 51 16:34:14 -97.432493 8.066815 BFGS: 52 16:34:14 -97.651834 8.826312 BFGS: 53 16:34:14 -97.861740 9.540212 BFGS: 54 16:34:14 -98.064943 10.216472 BFGS: 55 16:34:14 -98.263383 10.874797 BFGS: 56 16:34:14 -98.458010 11.492805 BFGS: 57 16:34:14 -98.649198 12.087544 BFGS: 58 16:34:14 -98.836506 12.661990 BFGS: 59 16:34:14 -99.017937 13.218885 BFGS: 60 16:34:14 -99.216817 13.747410 BFGS: 61 16:34:14 -99.441779 14.248291 BFGS: 62 16:34:14 -99.699871 14.722242 BFGS: 63 16:34:14 -99.997073 15.169738 BFGS: 64 16:34:14 -100.338918 15.618404 BFGS: 65 16:34:14 -100.731306 16.011967 BFGS: 66 16:34:14 -101.174361 16.384618 BFGS: 67 16:34:14 -101.670438 16.725512 BFGS: 68 16:34:14 -102.219734 17.070590 BFGS: 69 16:34:14 -102.825263 17.340802 BFGS: 70 16:34:14 -103.479215 17.539616 BFGS: 71 16:34:14 -104.172792 17.681888 BFGS: 72 16:34:14 -104.901123 17.752473 BFGS: 73 16:34:14 -105.654312 17.738615 BFGS: 74 16:34:14 -106.420246 17.635447 BFGS: 75 16:34:14 -107.185765 17.409995 BFGS: 76 16:34:14 -107.936536 17.056820 BFGS: 77 16:34:14 -108.661051 16.560942 BFGS: 78 16:34:14 -109.347428 15.908920 BFGS: 79 16:34:14 -109.983723 15.090601 BFGS: 80 16:34:14 -110.558747 14.101152 BFGS: 81 16:34:14 -111.064175 12.939608 BFGS: 82 16:34:14 -111.491828 11.641067 BFGS: 83 16:34:14 -111.845090 10.204868 BFGS: 84 16:34:14 -112.131969 8.683056 BFGS: 85 16:34:14 -112.373331 7.060415 BFGS: 86 16:34:14 -112.614657 5.376588 BFGS: 87 16:34:14 -112.955636 4.233664 BFGS: 88 16:34:14 -113.427137 5.517719 BFGS: 89 16:34:14 -113.954496 5.895203 BFGS: 90 16:34:14 -114.240852 5.533271 BFGS: 91 16:34:14 -114.485676 4.939680 BFGS: 92 16:34:14 -114.699312 4.213555 BFGS: 93 16:34:14 -114.877762 3.396625 BFGS: 94 16:34:14 -115.016879 2.519722 BFGS: 95 16:34:14 -115.114840 1.615619 BFGS: 96 16:34:14 -115.168291 0.630307 BFGS: 97 16:34:14 -115.178236 0.057333 BFGS: 98 16:34:14 -115.178303 0.022452 BFGS: 99 16:34:14 -115.178314 0.001100 BFGS: 100 16:34:14 -115.178314 0.000167 BFGS: 101 16:34:14 -115.178314 0.000005 BFGS: 102 16:34:14 -115.178314 0.000000 BFGS: 103 16:34:14 -115.178314 0.000000 Minimization converged after 103 steps. Maximum force component: 4.015432887659567e-09 eV/Angstrom Maximum stress component: 1.946371205110276e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[1.74695152e-01 6.74695152e-01 0.00000000e+00] [8.25304848e-01 3.25304848e-01 0.00000000e+00] [3.25304848e-01 1.74695152e-01 0.00000000e+00] [6.74695152e-01 8.25304848e-01 1.57461072e-31] [8.25304848e-01 6.74695152e-01 5.00000000e-01] [1.74695152e-01 3.25304848e-01 5.00000000e-01] [6.74695152e-01 1.74695152e-01 5.00000000e-01] [3.25304848e-01 8.25304848e-01 5.00000000e-01]] cellpar = Cell([[5.5452321598968055, 1.4456285443819591e-34, 1.3046077155531345e-31], [4.026156284433896e-34, 5.545232159896799, -1.395047528544191e-15], [-2.173075122001998e-33, -1.663513016241252e-15, 5.009878909925018]]) forces = [[-4.01543289e-09 -4.01543289e-09 1.01018546e-24] [ 4.01543289e-09 4.01543289e-09 -1.01018669e-24] [ 4.01543289e-09 -4.01543289e-09 1.01018669e-24] [-4.01543289e-09 4.01543289e-09 -1.01018570e-24] [ 4.01543289e-09 -4.01543289e-09 1.01018669e-24] [-4.01543289e-09 4.01543289e-09 -1.01018570e-24] [-4.01543289e-09 -4.01543289e-09 1.01018570e-24] [ 4.01543289e-09 4.01543289e-09 -1.01018669e-24]] stress = [ 1.94637121e-10 1.94637121e-10 -1.90045582e-10 -6.33893877e-26 1.51710724e-43 1.08161839e-58] energy per atom = -14.397289309949329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0