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 09:41:39 -19.740884 3.645502 BFGS: 1 09:41:39 -20.410447 4.137129 BFGS: 2 09:41:39 -21.029364 4.665573 BFGS: 3 09:41:39 -21.624336 4.949523 BFGS: 4 09:41:39 -22.233040 5.171992 BFGS: 5 09:41:39 -22.867115 5.384321 BFGS: 6 09:41:39 -23.529817 5.587007 BFGS: 7 09:41:39 -24.221891 5.784801 BFGS: 8 09:41:39 -24.943248 5.988995 BFGS: 9 09:41:39 -25.691658 6.165161 BFGS: 10 09:41:40 -26.467097 6.327407 BFGS: 11 09:41:40 -27.256604 6.465123 BFGS: 12 09:41:40 -28.054876 6.613605 BFGS: 13 09:41:40 -28.856815 6.752103 BFGS: 14 09:41:40 -29.654949 6.853957 BFGS: 15 09:41:40 -30.439047 6.904593 BFGS: 16 09:41:40 -31.207409 6.905918 BFGS: 17 09:41:40 -31.954955 6.853206 BFGS: 18 09:41:40 -32.677088 6.743342 BFGS: 19 09:41:40 -33.370941 6.594324 BFGS: 20 09:41:40 -34.033012 6.374526 BFGS: 21 09:41:40 -34.662982 6.093476 BFGS: 22 09:41:40 -35.258699 5.780250 BFGS: 23 09:41:40 -35.819454 5.400729 BFGS: 24 09:41:40 -36.348256 4.979958 BFGS: 25 09:41:40 -36.849519 4.532814 BFGS: 26 09:41:40 -37.328886 4.052578 BFGS: 27 09:41:40 -37.795327 3.561862 BFGS: 28 09:41:40 -38.257032 3.460495 BFGS: 29 09:41:40 -38.719060 3.619099 BFGS: 30 09:41:40 -39.186885 3.768594 BFGS: 31 09:41:40 -39.663977 3.928517 BFGS: 32 09:41:40 -40.152589 4.098870 BFGS: 33 09:41:40 -40.653730 4.282238 BFGS: 34 09:41:40 -41.163941 4.473303 BFGS: 35 09:41:40 -41.682582 4.675051 BFGS: 36 09:41:40 -42.205681 4.971989 BFGS: 37 09:41:40 -42.732984 5.961155 BFGS: 38 09:41:41 -43.263421 7.014183 BFGS: 39 09:41:41 -43.796480 8.151731 BFGS: 40 09:41:41 -44.328826 9.372600 BFGS: 41 09:41:41 -44.849679 10.667370 BFGS: 42 09:41:41 -45.348691 12.010924 BFGS: 43 09:41:41 -45.820278 13.387948 BFGS: 44 09:41:41 -46.259855 14.770527 BFGS: 45 09:41:41 -46.667894 16.160326 BFGS: 46 09:41:41 -47.043894 17.496767 BFGS: 47 09:41:41 -47.398935 18.861809 BFGS: 48 09:41:41 -47.731985 20.093478 BFGS: 49 09:41:41 -48.058603 21.423570 BFGS: 50 09:41:41 -48.375560 22.636534 BFGS: 51 09:41:41 -48.691410 23.894730 BFGS: 52 09:41:41 -49.006625 25.159441 BFGS: 53 09:41:41 -49.322201 26.465311 BFGS: 54 09:41:41 -49.638124 27.810311 BFGS: 55 09:41:41 -49.954863 29.198403 BFGS: 56 09:41:41 -50.334907 30.191796 BFGS: 57 09:41:41 -50.805244 31.577464 BFGS: 58 09:41:41 -51.271285 33.059413 BFGS: 59 09:41:41 -51.702991 34.669475 BFGS: 60 09:41:41 -52.054228 36.345167 BFGS: 61 09:41:41 -52.450886 37.297059 BFGS: 62 09:41:41 -52.972409 37.473961 BFGS: 63 09:41:41 -53.556922 37.550889 BFGS: 64 09:41:41 -54.193116 37.588129 BFGS: 65 09:41:41 -54.879160 37.601502 BFGS: 66 09:41:41 -55.614837 37.592590 BFGS: 67 09:41:41 -56.400264 37.560557 BFGS: 68 09:41:41 -57.235636 37.504617 BFGS: 69 09:41:41 -58.121224 37.424261 BFGS: 70 09:41:41 -59.058690 37.306994 BFGS: 71 09:41:41 -60.050808 37.157882 BFGS: 72 09:41:41 -61.094498 37.002858 BFGS: 73 09:41:41 -62.189767 36.821381 BFGS: 74 09:41:41 -63.336656 36.615863 BFGS: 75 09:41:41 -64.535999 36.370641 BFGS: 76 09:41:41 -65.788369 36.101971 BFGS: 77 09:41:42 -67.095539 35.823059 BFGS: 78 09:41:42 -68.456788 35.517656 BFGS: 79 09:41:42 -69.872856 35.192200 BFGS: 80 09:41:42 -71.343169 34.846602 BFGS: 81 09:41:42 -72.865505 34.482890 BFGS: 82 09:41:42 -74.439376 34.100782 BFGS: 83 09:41:42 -76.064408 33.700980 BFGS: 84 09:41:42 -77.740735 33.278897 BFGS: 85 09:41:42 -79.466464 33.661110 BFGS: 86 09:41:42 -81.239774 34.552906 BFGS: 87 09:41:42 -83.059085 35.418061 BFGS: 88 09:41:42 -84.922306 36.247190 BFGS: 89 09:41:42 -86.827483 37.057381 BFGS: 90 09:41:42 -88.772029 37.781838 BFGS: 91 09:41:42 -90.752134 38.457109 BFGS: 92 09:41:42 -92.764180 39.025910 BFGS: 93 09:41:42 -94.802033 39.508030 BFGS: 94 09:41:42 -96.859908 39.836729 BFGS: 95 09:41:42 -98.932924 40.038780 BFGS: 96 09:41:42 -101.011160 40.073584 BFGS: 97 09:41:42 -103.085874 39.914232 BFGS: 98 09:41:42 -105.145121 39.486545 BFGS: 99 09:41:42 -107.180493 38.840114 BFGS: 100 09:41:42 -109.173395 37.795456 BFGS: 101 09:41:42 -111.113341 36.450704 BFGS: 102 09:41:42 -112.974538 34.670130 BFGS: 103 09:41:43 -114.742508 32.368886 BFGS: 104 09:41:43 -116.389170 29.525351 BFGS: 105 09:41:43 -117.891489 26.091351 BFGS: 106 09:41:43 -119.225424 23.004392 BFGS: 107 09:41:43 -120.373510 22.556978 BFGS: 108 09:41:44 -121.331446 22.018178 BFGS: 109 09:41:44 -122.121018 21.528745 BFGS: 110 09:41:44 -122.804792 22.426197 BFGS: 111 09:41:44 -123.490283 22.777553 BFGS: 112 09:41:44 -124.157463 22.312401 BFGS: 113 09:41:44 -124.901947 21.169104 BFGS: 114 09:41:45 -125.764985 19.443403 BFGS: 115 09:41:45 -126.739033 17.338500 BFGS: 116 09:41:45 -127.750407 14.897126 BFGS: 117 09:41:46 -128.739398 13.035035 BFGS: 118 09:41:46 -129.623625 10.823458 BFGS: 119 09:41:46 -130.333629 8.209742 BFGS: 120 09:41:46 -130.835731 5.407887 BFGS: 121 09:41:47 -131.119255 2.546283 BFGS: 122 09:41:47 -131.188926 1.249362 BFGS: 123 09:41:47 -131.191656 1.374974 BFGS: 124 09:41:47 -131.193606 1.499565 BFGS: 125 09:41:47 -131.194477 1.517323 BFGS: 126 09:41:48 -131.195337 1.495285 BFGS: 127 09:41:48 -131.195603 1.465440 BFGS: 128 09:41:48 -131.195778 1.417257 BFGS: 129 09:41:48 -131.195815 1.409572 BFGS: 130 09:41:48 -131.196264 1.342631 BFGS: 131 09:41:48 -131.197050 1.262217 BFGS: 132 09:41:49 -131.199379 1.088400 BFGS: 133 09:41:49 -131.204527 0.797960 BFGS: 134 09:41:49 -131.215059 0.844894 BFGS: 135 09:41:49 -131.229489 0.795922 BFGS: 136 09:41:50 -131.239607 0.475996 BFGS: 137 09:41:50 -131.242277 0.137626 BFGS: 138 09:41:50 -131.242488 0.014952 BFGS: 139 09:41:50 -131.242493 0.001842 BFGS: 140 09:41:50 -131.242493 0.000355 BFGS: 141 09:41:50 -131.242493 0.000026 BFGS: 142 09:41:50 -131.242493 0.000001 BFGS: 143 09:41:50 -131.242493 0.000000 BFGS: 144 09:41:51 -131.242493 0.000000 BFGS: 145 09:41:51 -131.242493 0.000000 Minimization converged after 145 steps. Maximum force component: 2.2281892739786322e-09 eV/Angstrom Maximum stress component: 1.8066540911392602e-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] [2.51868674e-35 7.50000000e-01 3.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [0.00000000e+00 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([[3.3006329995540145, 9.899029045906145e-36, 0.0], [-1.4528466563316e-34, 3.300632999576994, 0.0], [0.0, 0.0, 6.601265999103087]]) forces = [[-8.02102546e-44 1.82224746e-09 -2.22818927e-09] [ 8.02102546e-44 -1.82224746e-09 -2.22818927e-09] [-8.02102546e-44 1.82224746e-09 2.22818927e-09] [ 8.02102546e-44 -1.82224746e-09 2.22818927e-09] [-8.02102546e-44 1.82224746e-09 -2.22818927e-09] [ 8.02102546e-44 -1.82224746e-09 -2.22818927e-09] [-8.02102546e-44 1.82224746e-09 2.22818927e-09] [ 8.02102546e-44 -1.82224746e-09 2.22818927e-09]] stress = [-1.73964906e-10 -1.11652258e-10 -1.80665409e-10 0.00000000e+00 0.00000000e+00 4.52570223e-33] energy per atom = -16.405311579334448 =============================================== 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.