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 17:21:39 -55.601941 11.9376 BFGS: 1 17:21:40 -57.212564 12.1382 BFGS: 2 17:21:40 -58.848775 12.3111 BFGS: 3 17:21:40 -60.497955 12.4645 BFGS: 4 17:21:40 -62.144257 12.5994 BFGS: 5 17:21:40 -63.762815 12.6583 BFGS: 6 17:21:40 -65.385895 12.6598 BFGS: 7 17:21:40 -67.005792 12.5859 BFGS: 8 17:21:40 -68.611416 12.4125 BFGS: 9 17:21:40 -70.191783 12.1124 BFGS: 10 17:21:40 -71.707205 11.5947 BFGS: 11 17:21:40 -73.098473 10.8149 BFGS: 12 17:21:40 -74.314589 9.7430 BFGS: 13 17:21:40 -75.365736 8.4749 BFGS: 14 17:21:40 -76.232454 7.2497 BFGS: 15 17:21:40 -76.928922 6.0744 BFGS: 16 17:21:40 -77.523988 5.9806 BFGS: 17 17:21:40 -78.066740 6.6750 BFGS: 18 17:21:40 -78.593476 7.2140 BFGS: 19 17:21:40 -79.125461 7.6365 BFGS: 20 17:21:40 -79.667384 7.9837 BFGS: 21 17:21:40 -80.219242 8.2823 BFGS: 22 17:21:40 -80.780187 8.5478 BFGS: 23 17:21:40 -81.349735 8.7885 BFGS: 24 17:21:40 -81.927950 9.0084 BFGS: 25 17:21:40 -82.516132 9.2059 BFGS: 26 17:21:40 -83.113596 9.3897 BFGS: 27 17:21:40 -83.722103 9.5613 BFGS: 28 17:21:40 -84.338236 9.7122 BFGS: 29 17:21:40 -84.967322 9.8377 BFGS: 30 17:21:40 -85.610969 9.9328 BFGS: 31 17:21:40 -86.271447 9.9908 BFGS: 32 17:21:40 -86.948677 10.0073 BFGS: 33 17:21:40 -87.646471 9.9690 BFGS: 34 17:21:40 -88.364933 9.8629 BFGS: 35 17:21:40 -89.105868 9.6640 BFGS: 36 17:21:40 -89.869755 9.3457 BFGS: 37 17:21:40 -90.653335 8.8689 BFGS: 38 17:21:40 -91.448420 8.1672 BFGS: 39 17:21:40 -92.230470 8.9001 BFGS: 40 17:21:40 -92.943384 10.5049 BFGS: 41 17:21:40 -93.480932 12.6422 BFGS: 42 17:21:40 -93.840831 13.9758 BFGS: 43 17:21:40 -94.286985 14.9114 BFGS: 44 17:21:40 -94.927975 13.6589 BFGS: 45 17:21:40 -95.489238 11.9896 BFGS: 46 17:21:40 -95.955779 10.3947 BFGS: 47 17:21:40 -96.339924 8.9127 BFGS: 48 17:21:40 -96.664687 7.6058 BFGS: 49 17:21:40 -96.946519 6.5078 BFGS: 50 17:21:40 -97.199753 7.2511 BFGS: 51 17:21:40 -97.432493 8.0668 BFGS: 52 17:21:40 -97.651834 8.8263 BFGS: 53 17:21:40 -97.861740 9.5402 BFGS: 54 17:21:40 -98.064943 10.2165 BFGS: 55 17:21:40 -98.263383 10.8748 BFGS: 56 17:21:40 -98.458010 11.4928 BFGS: 57 17:21:40 -98.649198 12.0875 BFGS: 58 17:21:40 -98.836506 12.6620 BFGS: 59 17:21:40 -99.017937 13.2189 BFGS: 60 17:21:40 -99.216817 13.7474 BFGS: 61 17:21:40 -99.441779 14.2483 BFGS: 62 17:21:40 -99.699871 14.7222 BFGS: 63 17:21:40 -99.997073 15.1697 BFGS: 64 17:21:40 -100.338918 15.6184 BFGS: 65 17:21:40 -100.731306 16.0120 BFGS: 66 17:21:40 -101.174361 16.3846 BFGS: 67 17:21:40 -101.670438 16.7255 BFGS: 68 17:21:40 -102.219734 17.0706 BFGS: 69 17:21:40 -102.825263 17.3408 BFGS: 70 17:21:40 -103.479215 17.5396 BFGS: 71 17:21:40 -104.172792 17.6819 BFGS: 72 17:21:40 -104.901123 17.7525 BFGS: 73 17:21:40 -105.654312 17.7386 BFGS: 74 17:21:40 -106.420246 17.6354 BFGS: 75 17:21:40 -107.185765 17.4100 BFGS: 76 17:21:40 -107.936536 17.0568 BFGS: 77 17:21:40 -108.661051 16.5609 BFGS: 78 17:21:40 -109.347428 15.9089 BFGS: 79 17:21:40 -109.983723 15.0906 BFGS: 80 17:21:40 -110.558746 14.1012 BFGS: 81 17:21:40 -111.064175 12.9396 BFGS: 82 17:21:40 -111.491828 11.6411 BFGS: 83 17:21:40 -111.845090 10.2049 BFGS: 84 17:21:40 -112.131969 8.6831 BFGS: 85 17:21:40 -112.373331 7.0604 BFGS: 86 17:21:40 -112.614657 5.3766 BFGS: 87 17:21:41 -112.955636 4.2337 BFGS: 88 17:21:41 -113.427137 5.5177 BFGS: 89 17:21:41 -113.954496 5.8952 BFGS: 90 17:21:41 -114.240852 5.5333 BFGS: 91 17:21:41 -114.485676 4.9397 BFGS: 92 17:21:41 -114.699312 4.2136 BFGS: 93 17:21:41 -114.877762 3.3966 BFGS: 94 17:21:41 -115.016879 2.5197 BFGS: 95 17:21:41 -115.114840 1.6156 BFGS: 96 17:21:41 -115.168291 0.6303 BFGS: 97 17:21:41 -115.178236 0.0573 BFGS: 98 17:21:41 -115.178303 0.0225 BFGS: 99 17:21:41 -115.178314 0.0011 BFGS: 100 17:21:41 -115.178314 0.0002 BFGS: 101 17:21:41 -115.178314 0.0000 BFGS: 102 17:21:41 -115.178314 0.0000 BFGS: 103 17:21:41 -115.178314 0.0000 Minimization converged after 103 steps. Maximum force component: 4.015424143182805e-09 eV/Angstrom Maximum stress component: 1.946371522998506e-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 1.96826340e-32] [8.25304848e-01 3.25304848e-01 9.84131702e-32] [3.25304848e-01 1.74695152e-01 0.00000000e+00] [6.74695152e-01 8.25304848e-01 3.14922145e-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([[5.545232159896791, -2.6314560682777254e-35, 9.117223495607297e-32], [-4.298469537787107e-35, 5.5452321598968135, -1.2708319561121803e-15], [4.23964970699518e-32, -1.5564898334745887e-15, 5.009878909925018]]) forces = [[-4.01542414e-09 -4.01542414e-09 9.20237118e-25] [ 4.01542414e-09 4.01542414e-09 -9.20236285e-25] [ 4.01542414e-09 -4.01542414e-09 9.20236285e-25] [-4.01542414e-09 4.01542414e-09 -9.20237273e-25] [ 4.01542414e-09 -4.01542414e-09 9.20236285e-25] [-4.01542414e-09 4.01542414e-09 -9.20237273e-25] [-4.01542414e-09 -4.01542414e-09 9.20237273e-25] [ 4.01542414e-09 4.01542414e-09 -9.20236439e-25]] stress = [ 1.94637152e-10 1.94637152e-10 -1.90045370e-10 3.85023961e-26 7.09893958e-33 -2.72461610e-50] 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