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 05:18:58 -55.601941 11.937590 BFGS: 1 05:18:58 -57.212564 12.138214 BFGS: 2 05:18:59 -58.848775 12.311138 BFGS: 3 05:18:59 -60.497955 12.464534 BFGS: 4 05:18:59 -62.144257 12.599401 BFGS: 5 05:19:00 -63.762815 12.658327 BFGS: 6 05:19:00 -65.385895 12.659794 BFGS: 7 05:19:01 -67.005792 12.585897 BFGS: 8 05:19:01 -68.611416 12.412537 BFGS: 9 05:19:02 -70.191783 12.112392 BFGS: 10 05:19:02 -71.707205 11.594667 BFGS: 11 05:19:03 -73.098473 10.814916 BFGS: 12 05:19:03 -74.314589 9.743047 BFGS: 13 05:19:03 -75.365736 8.474880 BFGS: 14 05:19:04 -76.232454 7.249658 BFGS: 15 05:19:04 -76.928922 6.074382 BFGS: 16 05:19:05 -77.523988 5.980580 BFGS: 17 05:19:05 -78.066740 6.675011 BFGS: 18 05:19:06 -78.593476 7.214025 BFGS: 19 05:19:06 -79.125461 7.636513 BFGS: 20 05:19:07 -79.667384 7.983708 BFGS: 21 05:19:07 -80.219242 8.282276 BFGS: 22 05:19:08 -80.780187 8.547759 BFGS: 23 05:19:08 -81.349735 8.788476 BFGS: 24 05:19:09 -81.927950 9.008439 BFGS: 25 05:19:09 -82.516132 9.205917 BFGS: 26 05:19:10 -83.113596 9.389686 BFGS: 27 05:19:11 -83.722103 9.561349 BFGS: 28 05:19:11 -84.338236 9.712177 BFGS: 29 05:19:12 -84.967322 9.837694 BFGS: 30 05:19:12 -85.610969 9.932757 BFGS: 31 05:19:13 -86.271447 9.990846 BFGS: 32 05:19:14 -86.948677 10.007321 BFGS: 33 05:19:14 -87.646471 9.969040 BFGS: 34 05:19:15 -88.364933 9.862886 BFGS: 35 05:19:16 -89.105868 9.663998 BFGS: 36 05:19:16 -89.869755 9.345677 BFGS: 37 05:19:17 -90.653335 8.868901 BFGS: 38 05:19:17 -91.448420 8.167158 BFGS: 39 05:19:17 -92.230470 8.900147 BFGS: 40 05:19:18 -92.943384 10.504879 BFGS: 41 05:19:19 -93.480932 12.642232 BFGS: 42 05:19:19 -93.840831 13.975772 BFGS: 43 05:19:20 -94.286985 14.911353 BFGS: 44 05:19:20 -94.927975 13.658862 BFGS: 45 05:19:21 -95.489238 11.989553 BFGS: 46 05:19:21 -95.955779 10.394705 BFGS: 47 05:19:22 -96.339924 8.912680 BFGS: 48 05:19:23 -96.664687 7.605817 BFGS: 49 05:19:23 -96.946519 6.507819 BFGS: 50 05:19:24 -97.199753 7.251063 BFGS: 51 05:19:24 -97.432493 8.066815 BFGS: 52 05:19:25 -97.651834 8.826312 BFGS: 53 05:19:25 -97.861740 9.540212 BFGS: 54 05:19:26 -98.064943 10.216472 BFGS: 55 05:19:27 -98.263383 10.874797 BFGS: 56 05:19:27 -98.458010 11.492805 BFGS: 57 05:19:27 -98.649198 12.087544 BFGS: 58 05:19:28 -98.836506 12.661990 BFGS: 59 05:19:28 -99.017937 13.218885 BFGS: 60 05:19:29 -99.216817 13.747410 BFGS: 61 05:19:29 -99.441779 14.248291 BFGS: 62 05:19:30 -99.699871 14.722242 BFGS: 63 05:19:31 -99.997073 15.169738 BFGS: 64 05:19:32 -100.338918 15.618404 BFGS: 65 05:19:32 -100.731306 16.011967 BFGS: 66 05:19:33 -101.174361 16.384618 BFGS: 67 05:19:33 -101.670438 16.725512 BFGS: 68 05:19:34 -102.219734 17.070590 BFGS: 69 05:19:35 -102.825263 17.340802 BFGS: 70 05:19:36 -103.479215 17.539616 BFGS: 71 05:19:36 -104.172792 17.681888 BFGS: 72 05:19:37 -104.901123 17.752473 BFGS: 73 05:19:38 -105.654312 17.738615 BFGS: 74 05:19:38 -106.420246 17.635448 BFGS: 75 05:19:39 -107.185765 17.409995 BFGS: 76 05:19:39 -107.936536 17.056820 BFGS: 77 05:19:40 -108.661051 16.560942 BFGS: 78 05:19:40 -109.347428 15.908920 BFGS: 79 05:19:41 -109.983723 15.090601 BFGS: 80 05:19:42 -110.558746 14.101152 BFGS: 81 05:19:42 -111.064175 12.939608 BFGS: 82 05:19:43 -111.491828 11.641067 BFGS: 83 05:19:43 -111.845090 10.204868 BFGS: 84 05:19:44 -112.131969 8.683056 BFGS: 85 05:19:45 -112.373331 7.060415 BFGS: 86 05:19:45 -112.614657 5.376588 BFGS: 87 05:19:46 -112.955636 4.233664 BFGS: 88 05:19:46 -113.427137 5.517719 BFGS: 89 05:19:47 -113.954496 5.895203 BFGS: 90 05:19:48 -114.240852 5.533271 BFGS: 91 05:19:48 -114.485676 4.939680 BFGS: 92 05:19:49 -114.699312 4.213555 BFGS: 93 05:19:49 -114.877762 3.396625 BFGS: 94 05:19:50 -115.016879 2.519722 BFGS: 95 05:19:51 -115.114840 1.615619 BFGS: 96 05:19:52 -115.168291 0.630307 BFGS: 97 05:19:52 -115.178236 0.057333 BFGS: 98 05:19:53 -115.178303 0.022452 BFGS: 99 05:19:54 -115.178314 0.001100 BFGS: 100 05:19:54 -115.178314 0.000167 BFGS: 101 05:19:55 -115.178314 0.000005 BFGS: 102 05:19:56 -115.178314 0.000000 BFGS: 103 05:19:57 -115.178314 0.000000 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