element(s): ['F'] AFLOW prototype label: A_aP4_2_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9073', '0.47844193', '0.6244985', '92.253', '92.7931', '92.2862', '0.19841985', '0.27356656', '0.40537481', '0.69799033', '0.23396354', '0.90309638'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.19841985 0.27356656 0.40537481] [0.69799033 0.23396354 0.90309638]] spacegroup = 2 cell = [[5.9073, 0, 0], [-0.11274430062963, 2.8240503559029, 0], [-0.17976794494861, -0.15231878534341, 3.6815677752284]] ========================================= Step Time Energy fmax BFGS: 0 16:37:10 -0.683236 0.5347 BFGS: 1 16:37:10 -0.704511 0.5570 BFGS: 2 16:37:10 -0.866632 0.7296 BFGS: 3 16:37:10 -1.074326 0.9632 BFGS: 4 16:37:10 -1.335083 1.2715 BFGS: 5 16:37:10 -1.653561 1.6639 BFGS: 6 16:37:10 -2.029484 2.1503 BFGS: 7 16:37:10 -2.455847 2.6976 BFGS: 8 16:37:10 -2.921033 3.2873 BFGS: 9 16:37:10 -3.410800 3.8831 BFGS: 10 16:37:10 -3.910780 4.4366 BFGS: 11 16:37:10 -4.407586 4.9016 BFGS: 12 16:37:10 -4.888110 5.2285 BFGS: 13 16:37:10 -5.336239 5.3624 BFGS: 14 16:37:10 -5.752551 5.2605 BFGS: 15 16:37:10 -6.126493 4.8500 BFGS: 16 16:37:10 -6.438375 4.0164 BFGS: 17 16:37:10 -6.656712 2.6125 BFGS: 18 16:37:10 -6.753030 0.5286 BFGS: 19 16:37:10 -6.756291 0.2697 BFGS: 20 16:37:10 -6.758078 0.2840 BFGS: 21 16:37:10 -6.762779 0.3281 BFGS: 22 16:37:10 -6.797415 1.0745 BFGS: 23 16:37:10 -6.817244 2.0044 BFGS: 24 16:37:11 -6.854342 2.3022 BFGS: 25 16:37:11 -6.899327 2.5461 BFGS: 26 16:37:11 -6.947633 2.8311 BFGS: 27 16:37:11 -6.995640 3.2037 BFGS: 28 16:37:11 -7.040838 3.6090 BFGS: 29 16:37:11 -7.083497 4.0387 BFGS: 30 16:37:11 -7.124005 4.4674 BFGS: 31 16:37:11 -7.164626 4.8852 BFGS: 32 16:37:11 -7.208941 5.2881 BFGS: 33 16:37:11 -7.267899 5.6659 BFGS: 34 16:37:11 -7.353144 6.0254 BFGS: 35 16:37:11 -7.474949 6.3830 BFGS: 36 16:37:11 -7.641701 6.7593 BFGS: 37 16:37:11 -7.860681 7.1652 BFGS: 38 16:37:11 -8.134044 7.6254 BFGS: 39 16:37:11 -8.463093 8.1590 BFGS: 40 16:37:11 -8.847616 8.7687 BFGS: 41 16:37:12 -9.286712 9.4773 BFGS: 42 16:37:12 -9.780341 10.2762 BFGS: 43 16:37:12 -10.329210 11.1584 BFGS: 44 16:37:12 -10.936034 12.1521 BFGS: 45 16:37:12 -11.604458 13.1846 BFGS: 46 16:37:12 -12.336612 14.2337 BFGS: 47 16:37:12 -13.133634 15.1526 BFGS: 48 16:37:12 -13.989345 15.7677 BFGS: 49 16:37:12 -14.893228 15.7295 BFGS: 50 16:37:12 -15.846766 14.4505 BFGS: 51 16:37:12 -16.868280 10.8880 BFGS: 52 16:37:12 -17.755037 7.0536 BFGS: 53 16:37:12 -18.435376 7.2898 BFGS: 54 16:37:12 -19.029031 7.3486 BFGS: 55 16:37:12 -19.578510 7.2230 BFGS: 56 16:37:12 -20.097460 9.8828 BFGS: 57 16:37:12 -20.604481 12.8502 BFGS: 58 16:37:12 -21.132035 15.8885 BFGS: 59 16:37:13 -21.693734 19.1597 BFGS: 60 16:37:13 -22.243007 21.8201 BFGS: 61 16:37:13 -22.719429 18.2012 BFGS: 62 16:37:13 -23.173037 13.8426 BFGS: 63 16:37:13 -23.572371 10.4444 BFGS: 64 16:37:13 -23.941651 7.7922 BFGS: 65 16:37:13 -24.304529 5.5134 BFGS: 66 16:37:13 -24.683154 5.7875 BFGS: 67 16:37:13 -25.092760 6.3341 BFGS: 68 16:37:13 -25.544641 7.0018 BFGS: 69 16:37:13 -26.052726 7.8419 BFGS: 70 16:37:13 -26.628945 8.8385 BFGS: 71 16:37:13 -27.286384 10.0104 BFGS: 72 16:37:14 -28.040651 11.3568 BFGS: 73 16:37:14 -28.907289 12.9017 BFGS: 74 16:37:14 -29.906685 14.7026 BFGS: 75 16:37:14 -31.061722 16.7450 BFGS: 76 16:37:14 -32.392561 19.0490 BFGS: 77 16:37:14 -33.921653 21.6388 BFGS: 78 16:37:14 -35.668628 24.4323 BFGS: 79 16:37:14 -37.640225 27.2223 BFGS: 80 16:37:15 -39.804248 29.5511 BFGS: 81 16:37:15 -42.054247 30.5231 BFGS: 82 16:37:15 -44.170022 28.2838 BFGS: 83 16:37:16 -45.848361 19.0535 BFGS: 84 16:37:17 -46.968108 14.7555 BFGS: 85 16:37:18 -47.615944 14.9732 BFGS: 86 16:37:18 -48.152541 16.4969 BFGS: 87 16:37:19 -48.587237 16.9119 BFGS: 88 16:37:19 -48.894014 15.7055 BFGS: 89 16:37:20 -49.166517 12.6016 BFGS: 90 16:37:21 -49.380196 10.1681 BFGS: 91 16:37:22 -49.537745 7.7477 BFGS: 92 16:37:22 -49.687806 10.4723 BFGS: 93 16:37:22 -49.861360 12.5706 BFGS: 94 16:37:22 -50.052786 13.9199 BFGS: 95 16:37:23 -50.261604 14.6926 BFGS: 96 16:37:23 -50.482931 15.0432 BFGS: 97 16:37:23 -50.712414 14.9829 BFGS: 98 16:37:23 -50.946273 14.6167 BFGS: 99 16:37:23 -51.181872 13.9892 BFGS: 100 16:37:23 -51.418019 13.1117 BFGS: 101 16:37:24 -51.653482 12.1341 BFGS: 102 16:37:24 -51.889684 11.6459 BFGS: 103 16:37:24 -52.127117 11.2294 BFGS: 104 16:37:24 -52.364773 10.6439 BFGS: 105 16:37:25 -52.602265 9.8524 BFGS: 106 16:37:26 -52.835973 8.8461 BFGS: 107 16:37:26 -53.052468 7.5768 BFGS: 108 16:37:27 -53.244965 6.0544 BFGS: 109 16:37:28 -53.384786 3.8020 BFGS: 110 16:37:29 -53.452341 2.0696 BFGS: 111 16:37:29 -53.456813 2.1518 BFGS: 112 16:37:30 -53.472305 0.6078 BFGS: 113 16:37:31 -53.475329 0.2771 BFGS: 114 16:37:32 -53.476275 0.1332 BFGS: 115 16:37:32 -53.476521 0.0573 BFGS: 116 16:37:33 -53.476570 0.0281 BFGS: 117 16:37:33 -53.476575 0.0078 BFGS: 118 16:37:34 -53.476575 0.0053 BFGS: 119 16:37:35 -53.476575 0.0036 BFGS: 120 16:37:35 -53.476576 0.0016 BFGS: 121 16:37:36 -53.476576 0.0009 BFGS: 122 16:37:37 -53.476576 0.0003 BFGS: 123 16:37:37 -53.476576 0.0000 BFGS: 124 16:37:38 -53.476576 0.0000 BFGS: 125 16:37:39 -53.476576 0.0000 BFGS: 126 16:37:39 -53.476576 0.0000 BFGS: 127 16:37:40 -53.476576 0.0000 Minimization converged after 127 steps. Maximum force component: 8.817181497726074e-10 eV/Angstrom Maximum stress component: 4.456005576050787e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F'] basis = [[0.125 0.25 0.375] [0.875 0.75 0.625] [0.625 0.25 0.875] [0.375 0.75 0.125]] cellpar = Cell([[2.541590161073673, -0.7129859892213086, 0.6370872575467127], [0.2981684702795338, 1.067731753567934, 0.005424265042372885], [-1.1380966934493126, 0.3125754799717859, 1.0319895345836463]]) forces = [[ 8.81718150e-10 -8.19692715e-10 1.60693073e-10] [-8.81718150e-10 8.19692715e-10 -1.60693073e-10] [ 8.48927171e-10 -3.26656249e-10 4.17302032e-10] [-8.48927171e-10 3.26656249e-10 -4.17302032e-10]] stress = [ 1.14324604e-10 -4.45600558e-10 -4.78027945e-12 -2.59500597e-10 -4.53070008e-11 1.15553951e-10] energy per atom = -13.369143896950856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP4_2_2i, 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.