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 14:53:27 -0.683236 0.534722 BFGS: 1 14:53:27 -0.704511 0.557013 BFGS: 2 14:53:27 -0.866632 0.729631 BFGS: 3 14:53:27 -1.074326 0.963219 BFGS: 4 14:53:27 -1.335083 1.271470 BFGS: 5 14:53:27 -1.653561 1.663894 BFGS: 6 14:53:27 -2.029484 2.150349 BFGS: 7 14:53:27 -2.455847 2.697573 BFGS: 8 14:53:27 -2.921033 3.287296 BFGS: 9 14:53:27 -3.410800 3.883055 BFGS: 10 14:53:27 -3.910780 4.436649 BFGS: 11 14:53:27 -4.407586 4.901625 BFGS: 12 14:53:27 -4.888110 5.228471 BFGS: 13 14:53:27 -5.336239 5.362387 BFGS: 14 14:53:27 -5.752551 5.260540 BFGS: 15 14:53:27 -6.126493 4.850003 BFGS: 16 14:53:27 -6.438375 4.016435 BFGS: 17 14:53:27 -6.656712 2.612546 BFGS: 18 14:53:27 -6.753030 0.528650 BFGS: 19 14:53:27 -6.756291 0.269694 BFGS: 20 14:53:27 -6.758078 0.283987 BFGS: 21 14:53:27 -6.762779 0.328091 BFGS: 22 14:53:27 -6.797415 1.074529 BFGS: 23 14:53:28 -6.817244 2.004405 BFGS: 24 14:53:28 -6.854342 2.302200 BFGS: 25 14:53:28 -6.899327 2.546081 BFGS: 26 14:53:28 -6.947633 2.831095 BFGS: 27 14:53:28 -6.995640 3.203727 BFGS: 28 14:53:28 -7.040838 3.608963 BFGS: 29 14:53:28 -7.083497 4.038693 BFGS: 30 14:53:28 -7.124005 4.467365 BFGS: 31 14:53:28 -7.164626 4.885194 BFGS: 32 14:53:28 -7.208941 5.288057 BFGS: 33 14:53:28 -7.267899 5.665861 BFGS: 34 14:53:28 -7.353144 6.025379 BFGS: 35 14:53:28 -7.474949 6.383043 BFGS: 36 14:53:29 -7.641701 6.759268 BFGS: 37 14:53:29 -7.860681 7.165229 BFGS: 38 14:53:29 -8.134044 7.625424 BFGS: 39 14:53:29 -8.463093 8.159023 BFGS: 40 14:53:29 -8.847616 8.768666 BFGS: 41 14:53:29 -9.286712 9.477260 BFGS: 42 14:53:29 -9.780341 10.276231 BFGS: 43 14:53:29 -10.329210 11.158355 BFGS: 44 14:53:29 -10.936034 12.152146 BFGS: 45 14:53:29 -11.604458 13.184566 BFGS: 46 14:53:29 -12.336612 14.233699 BFGS: 47 14:53:29 -13.133634 15.152583 BFGS: 48 14:53:29 -13.989345 15.767741 BFGS: 49 14:53:30 -14.893228 15.729455 BFGS: 50 14:53:30 -15.846766 14.450530 BFGS: 51 14:53:30 -16.868280 10.887970 BFGS: 52 14:53:30 -17.755037 7.053622 BFGS: 53 14:53:30 -18.435376 7.289771 BFGS: 54 14:53:30 -19.029031 7.348583 BFGS: 55 14:53:30 -19.578510 7.222994 BFGS: 56 14:53:30 -20.097460 9.882751 BFGS: 57 14:53:31 -20.604481 12.850211 BFGS: 58 14:53:31 -21.132035 15.888457 BFGS: 59 14:53:31 -21.693734 19.159690 BFGS: 60 14:53:31 -22.243007 21.820093 BFGS: 61 14:53:31 -22.719429 18.201227 BFGS: 62 14:53:32 -23.173037 13.842647 BFGS: 63 14:53:32 -23.572371 10.444398 BFGS: 64 14:53:32 -23.941651 7.792183 BFGS: 65 14:53:32 -24.304529 5.513398 BFGS: 66 14:53:33 -24.683154 5.787539 BFGS: 67 14:53:33 -25.092760 6.334068 BFGS: 68 14:53:33 -25.544641 7.001806 BFGS: 69 14:53:34 -26.052726 7.841929 BFGS: 70 14:53:34 -26.628945 8.838501 BFGS: 71 14:53:34 -27.286384 10.010387 BFGS: 72 14:53:34 -28.040651 11.356793 BFGS: 73 14:53:35 -28.907289 12.901653 BFGS: 74 14:53:35 -29.906685 14.702611 BFGS: 75 14:53:35 -31.061722 16.744956 BFGS: 76 14:53:36 -32.392561 19.048969 BFGS: 77 14:53:36 -33.921653 21.638845 BFGS: 78 14:53:36 -35.668628 24.432276 BFGS: 79 14:53:37 -37.640225 27.222293 BFGS: 80 14:53:37 -39.804248 29.551128 BFGS: 81 14:53:38 -42.054247 30.523136 BFGS: 82 14:53:38 -44.170022 28.283783 BFGS: 83 14:53:39 -45.848361 19.053539 BFGS: 84 14:53:40 -46.968108 14.755549 BFGS: 85 14:53:40 -47.615944 14.973186 BFGS: 86 14:53:40 -48.152541 16.496926 BFGS: 87 14:53:41 -48.587237 16.911864 BFGS: 88 14:53:41 -48.894014 15.705546 BFGS: 89 14:53:42 -49.166517 12.601573 BFGS: 90 14:53:43 -49.380196 10.168106 BFGS: 91 14:53:43 -49.537745 7.747652 BFGS: 92 14:53:44 -49.687806 10.472319 BFGS: 93 14:53:45 -49.861360 12.570617 BFGS: 94 14:53:45 -50.052786 13.919876 BFGS: 95 14:53:46 -50.261604 14.692576 BFGS: 96 14:53:47 -50.482931 15.043194 BFGS: 97 14:53:48 -50.712414 14.982901 BFGS: 98 14:53:48 -50.946273 14.616694 BFGS: 99 14:53:49 -51.181872 13.989215 BFGS: 100 14:53:50 -51.418019 13.111706 BFGS: 101 14:53:51 -51.653482 12.134106 BFGS: 102 14:53:52 -51.889684 11.645936 BFGS: 103 14:53:52 -52.127117 11.229448 BFGS: 104 14:53:53 -52.364773 10.643870 BFGS: 105 14:53:53 -52.602265 9.852382 BFGS: 106 14:53:54 -52.835973 8.846122 BFGS: 107 14:53:54 -53.052468 7.576813 BFGS: 108 14:53:54 -53.244965 6.054431 BFGS: 109 14:53:54 -53.384786 3.802035 BFGS: 110 14:53:55 -53.452341 2.069562 BFGS: 111 14:53:55 -53.456813 2.151793 BFGS: 112 14:53:56 -53.472305 0.607773 BFGS: 113 14:53:56 -53.475329 0.277115 BFGS: 114 14:53:57 -53.476275 0.133245 BFGS: 115 14:53:57 -53.476521 0.057290 BFGS: 116 14:53:58 -53.476570 0.028089 BFGS: 117 14:53:58 -53.476575 0.007818 BFGS: 118 14:53:58 -53.476575 0.005285 BFGS: 119 14:53:59 -53.476575 0.003641 BFGS: 120 14:53:59 -53.476576 0.001584 BFGS: 121 14:53:59 -53.476576 0.000930 BFGS: 122 14:54:00 -53.476576 0.000285 BFGS: 123 14:54:00 -53.476576 0.000030 BFGS: 124 14:54:00 -53.476576 0.000001 BFGS: 125 14:54:01 -53.476576 0.000000 BFGS: 126 14:54:01 -53.476576 0.000000 BFGS: 127 14:54:02 -53.476576 0.000000 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.