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 16:41:10 -19.740884 3.6455 BFGS: 1 16:41:10 -20.410447 4.1371 BFGS: 2 16:41:10 -21.029364 4.6656 BFGS: 3 16:41:10 -21.624336 4.9495 BFGS: 4 16:41:10 -22.233040 5.1720 BFGS: 5 16:41:10 -22.867115 5.3843 BFGS: 6 16:41:10 -23.529817 5.5870 BFGS: 7 16:41:10 -24.221891 5.7848 BFGS: 8 16:41:10 -24.943248 5.9890 BFGS: 9 16:41:10 -25.691658 6.1652 BFGS: 10 16:41:10 -26.467097 6.3274 BFGS: 11 16:41:10 -27.256604 6.4651 BFGS: 12 16:41:10 -28.054876 6.6136 BFGS: 13 16:41:10 -28.856815 6.7521 BFGS: 14 16:41:10 -29.654949 6.8540 BFGS: 15 16:41:10 -30.439047 6.9046 BFGS: 16 16:41:10 -31.207409 6.9059 BFGS: 17 16:41:10 -31.954955 6.8532 BFGS: 18 16:41:10 -32.677088 6.7433 BFGS: 19 16:41:10 -33.370941 6.5943 BFGS: 20 16:41:10 -34.033012 6.3745 BFGS: 21 16:41:10 -34.662982 6.0935 BFGS: 22 16:41:10 -35.258699 5.7803 BFGS: 23 16:41:10 -35.819454 5.4007 BFGS: 24 16:41:10 -36.348256 4.9800 BFGS: 25 16:41:10 -36.849519 4.5328 BFGS: 26 16:41:10 -37.328886 4.0526 BFGS: 27 16:41:10 -37.795327 3.5619 BFGS: 28 16:41:10 -38.257032 3.4605 BFGS: 29 16:41:10 -38.719060 3.6191 BFGS: 30 16:41:10 -39.186885 3.7686 BFGS: 31 16:41:10 -39.663977 3.9285 BFGS: 32 16:41:10 -40.152589 4.0989 BFGS: 33 16:41:10 -40.653730 4.2822 BFGS: 34 16:41:10 -41.163941 4.4733 BFGS: 35 16:41:10 -41.682582 4.6751 BFGS: 36 16:41:10 -42.205681 4.9720 BFGS: 37 16:41:10 -42.732984 5.9612 BFGS: 38 16:41:10 -43.263421 7.0142 BFGS: 39 16:41:10 -43.796480 8.1517 BFGS: 40 16:41:10 -44.328826 9.3726 BFGS: 41 16:41:10 -44.849679 10.6674 BFGS: 42 16:41:10 -45.348691 12.0109 BFGS: 43 16:41:10 -45.820278 13.3879 BFGS: 44 16:41:10 -46.259855 14.7705 BFGS: 45 16:41:11 -46.667894 16.1603 BFGS: 46 16:41:11 -47.043894 17.4968 BFGS: 47 16:41:11 -47.398935 18.8618 BFGS: 48 16:41:11 -47.731985 20.0935 BFGS: 49 16:41:11 -48.058603 21.4236 BFGS: 50 16:41:11 -48.375560 22.6365 BFGS: 51 16:41:11 -48.691410 23.8947 BFGS: 52 16:41:11 -49.006625 25.1594 BFGS: 53 16:41:11 -49.322201 26.4653 BFGS: 54 16:41:11 -49.638124 27.8103 BFGS: 55 16:41:11 -49.954863 29.1984 BFGS: 56 16:41:11 -50.334907 30.1918 BFGS: 57 16:41:11 -50.805244 31.5775 BFGS: 58 16:41:11 -51.271285 33.0594 BFGS: 59 16:41:11 -51.702991 34.6695 BFGS: 60 16:41:11 -52.054228 36.3452 BFGS: 61 16:41:11 -52.450886 37.2971 BFGS: 62 16:41:11 -52.972409 37.4740 BFGS: 63 16:41:11 -53.556922 37.5509 BFGS: 64 16:41:11 -54.193116 37.5881 BFGS: 65 16:41:11 -54.879160 37.6015 BFGS: 66 16:41:11 -55.614837 37.5926 BFGS: 67 16:41:11 -56.400264 37.5606 BFGS: 68 16:41:11 -57.235636 37.5046 BFGS: 69 16:41:11 -58.121224 37.4243 BFGS: 70 16:41:11 -59.058690 37.3070 BFGS: 71 16:41:11 -60.050808 37.1579 BFGS: 72 16:41:11 -61.094498 37.0029 BFGS: 73 16:41:11 -62.189767 36.8214 BFGS: 74 16:41:11 -63.336656 36.6159 BFGS: 75 16:41:11 -64.535999 36.3706 BFGS: 76 16:41:11 -65.788369 36.1020 BFGS: 77 16:41:11 -67.095539 35.8231 BFGS: 78 16:41:11 -68.456788 35.5177 BFGS: 79 16:41:11 -69.872856 35.1922 BFGS: 80 16:41:11 -71.343169 34.8466 BFGS: 81 16:41:11 -72.865505 34.4829 BFGS: 82 16:41:11 -74.439376 34.1008 BFGS: 83 16:41:11 -76.064408 33.7010 BFGS: 84 16:41:11 -77.740735 33.2789 BFGS: 85 16:41:11 -79.466464 33.6611 BFGS: 86 16:41:11 -81.239774 34.5529 BFGS: 87 16:41:11 -83.059085 35.4181 BFGS: 88 16:41:11 -84.922306 36.2472 BFGS: 89 16:41:11 -86.827483 37.0574 BFGS: 90 16:41:11 -88.772029 37.7818 BFGS: 91 16:41:11 -90.752134 38.4571 BFGS: 92 16:41:11 -92.764180 39.0259 BFGS: 93 16:41:11 -94.802033 39.5080 BFGS: 94 16:41:11 -96.859908 39.8367 BFGS: 95 16:41:11 -98.932924 40.0388 BFGS: 96 16:41:11 -101.011160 40.0736 BFGS: 97 16:41:11 -103.085874 39.9142 BFGS: 98 16:41:12 -105.145121 39.4865 BFGS: 99 16:41:12 -107.180493 38.8401 BFGS: 100 16:41:12 -109.173395 37.7955 BFGS: 101 16:41:12 -111.113341 36.4507 BFGS: 102 16:41:12 -112.974538 34.6701 BFGS: 103 16:41:12 -114.742508 32.3689 BFGS: 104 16:41:12 -116.389170 29.5254 BFGS: 105 16:41:12 -117.891489 26.0914 BFGS: 106 16:41:12 -119.225424 23.0044 BFGS: 107 16:41:12 -120.373510 22.5570 BFGS: 108 16:41:12 -121.331446 22.0182 BFGS: 109 16:41:12 -122.121018 21.5287 BFGS: 110 16:41:12 -122.804792 22.4262 BFGS: 111 16:41:12 -123.490283 22.7776 BFGS: 112 16:41:12 -124.157463 22.3124 BFGS: 113 16:41:12 -124.901947 21.1691 BFGS: 114 16:41:12 -125.764985 19.4434 BFGS: 115 16:41:12 -126.739033 17.3385 BFGS: 116 16:41:12 -127.750407 14.8971 BFGS: 117 16:41:12 -128.739398 13.0350 BFGS: 118 16:41:12 -129.623625 10.8235 BFGS: 119 16:41:12 -130.333629 8.2097 BFGS: 120 16:41:12 -130.835731 5.4079 BFGS: 121 16:41:12 -131.119255 2.5463 BFGS: 122 16:41:12 -131.188926 1.2494 BFGS: 123 16:41:12 -131.191656 1.3750 BFGS: 124 16:41:12 -131.193606 1.4996 BFGS: 125 16:41:12 -131.194477 1.5173 BFGS: 126 16:41:12 -131.195337 1.4953 BFGS: 127 16:41:12 -131.195603 1.4654 BFGS: 128 16:41:12 -131.195778 1.4173 BFGS: 129 16:41:12 -131.195815 1.4096 BFGS: 130 16:41:12 -131.196264 1.3426 BFGS: 131 16:41:12 -131.197050 1.2622 BFGS: 132 16:41:13 -131.199379 1.0884 BFGS: 133 16:41:13 -131.204527 0.7980 BFGS: 134 16:41:13 -131.215059 0.8449 BFGS: 135 16:41:13 -131.229489 0.7959 BFGS: 136 16:41:13 -131.239607 0.4760 BFGS: 137 16:41:13 -131.242277 0.1376 BFGS: 138 16:41:13 -131.242488 0.0150 BFGS: 139 16:41:13 -131.242493 0.0018 BFGS: 140 16:41:13 -131.242493 0.0004 BFGS: 141 16:41:13 -131.242493 0.0000 BFGS: 142 16:41:13 -131.242493 0.0000 BFGS: 143 16:41:13 -131.242493 0.0000 BFGS: 144 16:41:13 -131.242493 0.0000 BFGS: 145 16:41:13 -131.242493 0.0000 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.