element(s): ['Br'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3254', '0.51287626', '1.0459077', '0.85813495', '0.88144589'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br'] representative atom coordinates = [[0. 0.85813495 0.88144589]] spacegroup = 64 cell = [[8.3254, 0, 0], [0, 4.2699, 0], [0, 0, 8.7076]] ========================================= Step Time Energy fmax BFGS: 0 15:50:09 -19.740884 3.645502 BFGS: 1 15:50:09 -20.410447 4.137129 BFGS: 2 15:50:09 -21.029364 4.665573 BFGS: 3 15:50:09 -21.624336 4.949523 BFGS: 4 15:50:10 -22.233040 5.171992 BFGS: 5 15:50:10 -22.867115 5.384321 BFGS: 6 15:50:10 -23.529817 5.587007 BFGS: 7 15:50:10 -24.221891 5.784801 BFGS: 8 15:50:10 -24.943248 5.988995 BFGS: 9 15:50:10 -25.691658 6.165161 BFGS: 10 15:50:10 -26.467097 6.327407 BFGS: 11 15:50:10 -27.256604 6.465123 BFGS: 12 15:50:10 -28.054876 6.613605 BFGS: 13 15:50:10 -28.856815 6.752103 BFGS: 14 15:50:10 -29.654949 6.853957 BFGS: 15 15:50:10 -30.439047 6.904593 BFGS: 16 15:50:10 -31.207409 6.905918 BFGS: 17 15:50:10 -31.954955 6.853206 BFGS: 18 15:50:10 -32.677088 6.743342 BFGS: 19 15:50:10 -33.370941 6.594324 BFGS: 20 15:50:10 -34.033012 6.374526 BFGS: 21 15:50:10 -34.662982 6.093476 BFGS: 22 15:50:10 -35.258699 5.780250 BFGS: 23 15:50:10 -35.819454 5.400729 BFGS: 24 15:50:10 -36.348256 4.979958 BFGS: 25 15:50:10 -36.849519 4.532814 BFGS: 26 15:50:10 -37.328886 4.052578 BFGS: 27 15:50:10 -37.795327 3.561862 BFGS: 28 15:50:10 -38.257032 3.460495 BFGS: 29 15:50:10 -38.719060 3.619099 BFGS: 30 15:50:10 -39.186885 3.768594 BFGS: 31 15:50:10 -39.663977 3.928517 BFGS: 32 15:50:10 -40.152589 4.098870 BFGS: 33 15:50:10 -40.653730 4.282238 BFGS: 34 15:50:10 -41.163941 4.473303 BFGS: 35 15:50:10 -41.682582 4.675051 BFGS: 36 15:50:10 -42.205681 4.971989 BFGS: 37 15:50:10 -42.732984 5.961155 BFGS: 38 15:50:10 -43.263421 7.014183 BFGS: 39 15:50:10 -43.796480 8.151731 BFGS: 40 15:50:10 -44.328826 9.372600 BFGS: 41 15:50:10 -44.849679 10.667370 BFGS: 42 15:50:10 -45.348691 12.010924 BFGS: 43 15:50:10 -45.820278 13.387948 BFGS: 44 15:50:10 -46.259855 14.770527 BFGS: 45 15:50:10 -46.667894 16.160326 BFGS: 46 15:50:10 -47.043894 17.496767 BFGS: 47 15:50:10 -47.398935 18.861809 BFGS: 48 15:50:10 -47.731985 20.093478 BFGS: 49 15:50:10 -48.058603 21.423570 BFGS: 50 15:50:10 -48.375560 22.636534 BFGS: 51 15:50:10 -48.691410 23.894730 BFGS: 52 15:50:10 -49.006625 25.159441 BFGS: 53 15:50:10 -49.322201 26.465311 BFGS: 54 15:50:10 -49.638124 27.810311 BFGS: 55 15:50:10 -49.954863 29.198403 BFGS: 56 15:50:10 -50.334907 30.191796 BFGS: 57 15:50:10 -50.805244 31.577464 BFGS: 58 15:50:10 -51.271285 33.059413 BFGS: 59 15:50:10 -51.702991 34.669475 BFGS: 60 15:50:10 -52.054228 36.345167 BFGS: 61 15:50:10 -52.450886 37.297059 BFGS: 62 15:50:10 -52.972409 37.473961 BFGS: 63 15:50:10 -53.556922 37.550889 BFGS: 64 15:50:10 -54.193116 37.588129 BFGS: 65 15:50:10 -54.879160 37.601502 BFGS: 66 15:50:10 -55.614837 37.592590 BFGS: 67 15:50:10 -56.400264 37.560557 BFGS: 68 15:50:10 -57.235636 37.504617 BFGS: 69 15:50:10 -58.121224 37.424261 BFGS: 70 15:50:10 -59.058690 37.306994 BFGS: 71 15:50:10 -60.050808 37.157883 BFGS: 72 15:50:10 -61.094498 37.002858 BFGS: 73 15:50:10 -62.189767 36.821381 BFGS: 74 15:50:10 -63.336656 36.615863 BFGS: 75 15:50:10 -64.535999 36.370641 BFGS: 76 15:50:10 -65.788369 36.101971 BFGS: 77 15:50:10 -67.095539 35.823059 BFGS: 78 15:50:10 -68.456788 35.517656 BFGS: 79 15:50:10 -69.872856 35.192200 BFGS: 80 15:50:11 -71.343169 34.846602 BFGS: 81 15:50:11 -72.865505 34.482890 BFGS: 82 15:50:11 -74.439376 34.100781 BFGS: 83 15:50:11 -76.064408 33.700979 BFGS: 84 15:50:11 -77.740735 33.278896 BFGS: 85 15:50:11 -79.466464 33.661110 BFGS: 86 15:50:11 -81.239774 34.552906 BFGS: 87 15:50:11 -83.059085 35.418061 BFGS: 88 15:50:11 -84.922307 36.247190 BFGS: 89 15:50:11 -86.827483 37.057381 BFGS: 90 15:50:11 -88.772029 37.781838 BFGS: 91 15:50:11 -90.752134 38.457109 BFGS: 92 15:50:11 -92.764180 39.025910 BFGS: 93 15:50:11 -94.802033 39.508030 BFGS: 94 15:50:11 -96.859908 39.836729 BFGS: 95 15:50:11 -98.932924 40.038780 BFGS: 96 15:50:11 -101.011160 40.073584 BFGS: 97 15:50:11 -103.085875 39.914232 BFGS: 98 15:50:11 -105.145121 39.486546 BFGS: 99 15:50:11 -107.180494 38.840114 BFGS: 100 15:50:11 -109.173395 37.795456 BFGS: 101 15:50:11 -111.113341 36.450705 BFGS: 102 15:50:11 -112.974539 34.670130 BFGS: 103 15:50:11 -114.742508 32.368887 BFGS: 104 15:50:11 -116.389171 29.525352 BFGS: 105 15:50:11 -117.891490 26.091352 BFGS: 106 15:50:11 -119.225425 23.004391 BFGS: 107 15:50:11 -120.373510 22.556976 BFGS: 108 15:50:11 -121.331447 22.018177 BFGS: 109 15:50:11 -122.121018 21.528744 BFGS: 110 15:50:11 -122.804792 22.426196 BFGS: 111 15:50:11 -123.490284 22.777552 BFGS: 112 15:50:11 -124.157464 22.312401 BFGS: 113 15:50:11 -124.901947 21.169103 BFGS: 114 15:50:11 -125.764986 19.443403 BFGS: 115 15:50:11 -126.739033 17.338500 BFGS: 116 15:50:11 -127.750407 14.897125 BFGS: 117 15:50:11 -128.739398 13.035035 BFGS: 118 15:50:11 -129.623625 10.823458 BFGS: 119 15:50:11 -130.333629 8.209741 BFGS: 120 15:50:11 -130.835731 5.407886 BFGS: 121 15:50:11 -131.119255 2.546282 BFGS: 122 15:50:11 -131.188926 1.249361 BFGS: 123 15:50:11 -131.191656 1.374973 BFGS: 124 15:50:11 -131.193606 1.499564 BFGS: 125 15:50:11 -131.194477 1.517323 BFGS: 126 15:50:11 -131.195337 1.495284 BFGS: 127 15:50:12 -131.195603 1.465439 BFGS: 128 15:50:12 -131.195778 1.417256 BFGS: 129 15:50:12 -131.195815 1.409572 BFGS: 130 15:50:12 -131.196264 1.342630 BFGS: 131 15:50:12 -131.197050 1.262216 BFGS: 132 15:50:12 -131.199379 1.088399 BFGS: 133 15:50:12 -131.204527 0.797958 BFGS: 134 15:50:12 -131.215060 0.844894 BFGS: 135 15:50:12 -131.229489 0.795921 BFGS: 136 15:50:12 -131.239607 0.475993 BFGS: 137 15:50:12 -131.242277 0.137624 BFGS: 138 15:50:12 -131.242488 0.014952 BFGS: 139 15:50:12 -131.242493 0.001842 BFGS: 140 15:50:12 -131.242493 0.000355 BFGS: 141 15:50:12 -131.242493 0.000026 BFGS: 142 15:50:12 -131.242493 0.000001 BFGS: 143 15:50:12 -131.242493 0.000000 BFGS: 144 15:50:12 -131.242493 0.000000 BFGS: 145 15:50:12 -131.242493 0.000000 Minimization converged after 145 steps. Maximum force component: 2.228130892178023e-09 eV/Angstrom Maximum stress component: 1.8066280623998407e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'] basis = [[0.00000000e+00 7.50000000e-01 8.75000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [4.92152040e-33 2.50000000e-01 6.25000000e-01] [2.68213778e-34 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[3.300632999554015, 1.782111390925757e-35, 0.0], [1.3018511696008352e-34, 3.3006329995769934, 0.0], [0.0, 0.0, 6.601265999103088]]) forces = [[ 7.18730136e-44 1.82222397e-09 -2.22813089e-09] [-7.18730136e-44 -1.82222397e-09 -2.22813089e-09] [ 7.18730136e-44 1.82222397e-09 2.22813089e-09] [-7.18730136e-44 -1.82222397e-09 2.22813089e-09] [ 7.18730136e-44 1.82222397e-09 -2.22813089e-09] [-7.18730136e-44 -1.82222397e-09 -2.22813089e-09] [ 7.18730136e-44 1.82222397e-09 2.22813089e-09] [-7.18730136e-44 -1.82222397e-09 2.22813089e-09]] stress = [-1.73962312e-10 -1.11652778e-10 -1.80662806e-10 0.00000000e+00 0.00000000e+00 4.52570223e-33] energy per atom = -16.405311579334455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.