element(s): ['F'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4518'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.4518, 0, 0], [0, 4.4518, 0], [0, 0, 4.4518]] ========================================= Step Time Energy fmax BFGS: 0 10:46:13 -1.387478 0.378692 BFGS: 1 10:46:13 -1.393638 0.380474 BFGS: 2 10:46:13 -1.451969 0.397403 BFGS: 3 10:46:13 -1.512902 0.415193 BFGS: 4 10:46:14 -1.576572 0.433893 BFGS: 5 10:46:14 -1.643693 0.473009 BFGS: 6 10:46:14 -1.716249 0.494586 BFGS: 7 10:46:15 -1.792125 0.517287 BFGS: 8 10:46:15 -1.871494 0.541178 BFGS: 9 10:46:15 -1.954541 0.566330 BFGS: 10 10:46:16 -2.041460 0.592816 BFGS: 11 10:46:16 -2.132456 0.620716 BFGS: 12 10:46:16 -2.227749 0.650113 BFGS: 13 10:46:17 -2.327570 0.681099 BFGS: 14 10:46:17 -2.432163 0.713769 BFGS: 15 10:46:17 -2.541970 0.758588 BFGS: 16 10:46:18 -2.658498 0.795449 BFGS: 17 10:46:18 -2.780707 0.834351 BFGS: 18 10:46:18 -2.908912 0.875418 BFGS: 19 10:46:19 -3.043448 0.918786 BFGS: 20 10:46:19 -3.184670 0.964597 BFGS: 21 10:46:20 -3.332957 1.013005 BFGS: 22 10:46:20 -3.488709 1.064173 BFGS: 23 10:46:20 -3.652355 1.118276 BFGS: 24 10:46:21 -3.824348 1.175500 BFGS: 25 10:46:21 -4.005171 1.236045 BFGS: 26 10:46:22 -4.195338 1.300124 BFGS: 27 10:46:22 -4.395396 1.367964 BFGS: 28 10:46:22 -4.605928 1.439810 BFGS: 29 10:46:23 -4.827553 1.515922 BFGS: 30 10:46:23 -5.060932 1.596578 BFGS: 31 10:46:24 -5.308005 1.694041 BFGS: 32 10:46:24 -5.568893 1.785364 BFGS: 33 10:46:25 -5.843891 1.882230 BFGS: 34 10:46:25 -6.135853 2.009353 BFGS: 35 10:46:26 -6.445458 2.119819 BFGS: 36 10:46:26 -6.772139 2.237099 BFGS: 37 10:46:26 -7.118103 2.374165 BFGS: 38 10:46:27 -7.484105 2.507200 BFGS: 39 10:46:27 -7.870679 2.648560 BFGS: 40 10:46:28 -8.279117 2.798804 BFGS: 41 10:46:28 -8.710795 2.958529 BFGS: 42 10:46:29 -9.167181 3.128371 BFGS: 43 10:46:29 -9.649846 3.309009 BFGS: 44 10:46:30 -10.160460 3.501166 BFGS: 45 10:46:30 -10.700810 3.705612 BFGS: 46 10:46:31 -11.272799 3.923162 BFGS: 47 10:46:32 -11.878457 4.154685 BFGS: 48 10:46:32 -12.519949 4.401098 BFGS: 49 10:46:33 -13.199579 4.663372 BFGS: 50 10:46:33 -13.919804 4.942531 BFGS: 51 10:46:34 -14.683236 5.239649 BFGS: 52 10:46:35 -15.492653 5.555853 BFGS: 53 10:46:35 -16.354569 5.935481 BFGS: 54 10:46:36 -17.271676 6.296332 BFGS: 55 10:46:36 -18.247816 6.709775 BFGS: 56 10:46:37 -19.284728 7.119890 BFGS: 57 10:46:38 -20.385071 7.555757 BFGS: 58 10:46:38 -21.554366 8.048572 BFGS: 59 10:46:39 -22.798298 8.542058 BFGS: 60 10:46:40 -24.118477 9.065406 BFGS: 61 10:46:41 -25.519473 9.619826 BFGS: 62 10:46:41 -27.006032 10.206400 BFGS: 63 10:46:42 -28.583046 10.826022 BFGS: 64 10:46:43 -30.256841 11.499285 BFGS: 65 10:46:44 -32.033255 12.203870 BFGS: 66 10:46:45 -33.917705 12.927743 BFGS: 67 10:46:45 -35.919517 13.735565 BFGS: 68 10:46:46 -38.038912 14.528172 BFGS: 69 10:46:47 -40.279435 15.350071 BFGS: 70 10:46:48 -42.645203 16.197309 BFGS: 71 10:46:49 -45.139616 17.064231 BFGS: 72 10:46:50 -47.765070 17.943019 BFGS: 73 10:46:51 -50.522991 18.840422 BFGS: 74 10:46:52 -53.415816 19.761841 BFGS: 75 10:46:53 -56.444946 20.639789 BFGS: 76 10:46:54 -59.601096 21.430886 BFGS: 77 10:46:56 -62.871467 22.161919 BFGS: 78 10:46:57 -66.241432 22.746509 BFGS: 79 10:46:58 -69.686745 23.157162 BFGS: 80 10:46:59 -73.176998 23.348784 BFGS: 81 10:47:01 -76.675905 23.262484 BFGS: 82 10:47:02 -80.136085 22.782011 BFGS: 83 10:47:04 -83.478436 21.678485 BFGS: 84 10:47:06 -86.603988 19.860674 BFGS: 85 10:47:07 -89.390628 17.120847 BFGS: 86 10:47:09 -91.681120 13.196268 BFGS: 87 10:47:10 -93.285622 7.903442 BFGS: 88 10:47:12 -93.946361 0.559236 BFGS: 89 10:47:14 -93.949026 0.095055 BFGS: 90 10:47:16 -93.949104 0.000895 BFGS: 91 10:47:17 -93.949104 0.000001 BFGS: 92 10:47:19 -93.949104 0.000000 Minimization converged after 92 steps. Maximum force component: 1.065650912852591e-30 eV/Angstrom Maximum stress component: 9.235645649466369e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 9.50461870e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 9.02938777e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.27090531e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[2.0263095289670217, -1.0284010910178138e-32, -3.517971739324084e-33], [-6.440183278133359e-33, 2.0263095289670217, 2.6726071848865466e-19], [3.510732717488239e-33, 2.6726071848864734e-19, 2.0263095289670217]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.06565091e-30 5.40843610e-63 1.85012691e-63] [ 1.06565091e-30 -5.40843610e-63 -1.85012691e-63] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.84631986e-63 -1.40554355e-49 -1.06565091e-30] [ 1.84631986e-63 1.40554355e-49 1.06565091e-30]] stress = [-9.23564565e-12 -9.23564565e-12 -9.23564565e-12 -7.16571393e-31 -3.00198755e-33 -7.88767395e-52] energy per atom = -11.743638006737605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0