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 17:43:49 -1.387478 0.378692 BFGS: 1 17:43:49 -1.393638 0.380474 BFGS: 2 17:43:49 -1.451969 0.397403 BFGS: 3 17:43:50 -1.512902 0.415193 BFGS: 4 17:43:50 -1.576572 0.433893 BFGS: 5 17:43:50 -1.643693 0.473009 BFGS: 6 17:43:50 -1.716249 0.494586 BFGS: 7 17:43:50 -1.792125 0.517287 BFGS: 8 17:43:50 -1.871494 0.541178 BFGS: 9 17:43:51 -1.954541 0.566330 BFGS: 10 17:43:51 -2.041460 0.592816 BFGS: 11 17:43:51 -2.132456 0.620716 BFGS: 12 17:43:51 -2.227749 0.650113 BFGS: 13 17:43:51 -2.327570 0.681099 BFGS: 14 17:43:52 -2.432163 0.713769 BFGS: 15 17:43:52 -2.541970 0.758588 BFGS: 16 17:43:52 -2.658498 0.795449 BFGS: 17 17:43:52 -2.780707 0.834351 BFGS: 18 17:43:53 -2.908912 0.875418 BFGS: 19 17:43:53 -3.043448 0.918786 BFGS: 20 17:43:53 -3.184670 0.964597 BFGS: 21 17:43:53 -3.332957 1.013005 BFGS: 22 17:43:53 -3.488709 1.064173 BFGS: 23 17:43:53 -3.652355 1.118276 BFGS: 24 17:43:54 -3.824348 1.175500 BFGS: 25 17:43:54 -4.005171 1.236045 BFGS: 26 17:43:54 -4.195338 1.300124 BFGS: 27 17:43:54 -4.395396 1.367964 BFGS: 28 17:43:54 -4.605928 1.439810 BFGS: 29 17:43:55 -4.827553 1.515922 BFGS: 30 17:43:55 -5.060932 1.596578 BFGS: 31 17:43:55 -5.308005 1.694041 BFGS: 32 17:43:55 -5.568893 1.785364 BFGS: 33 17:43:56 -5.843891 1.882230 BFGS: 34 17:43:56 -6.135853 2.009353 BFGS: 35 17:43:56 -6.445458 2.119819 BFGS: 36 17:43:56 -6.772139 2.237099 BFGS: 37 17:43:56 -7.118103 2.374165 BFGS: 38 17:43:56 -7.484105 2.507200 BFGS: 39 17:43:56 -7.870679 2.648560 BFGS: 40 17:43:56 -8.279117 2.798804 BFGS: 41 17:43:56 -8.710795 2.958529 BFGS: 42 17:43:56 -9.167181 3.128371 BFGS: 43 17:43:57 -9.649846 3.309009 BFGS: 44 17:43:57 -10.160460 3.501166 BFGS: 45 17:43:57 -10.700810 3.705612 BFGS: 46 17:43:57 -11.272799 3.923162 BFGS: 47 17:43:57 -11.878457 4.154685 BFGS: 48 17:43:57 -12.519949 4.401098 BFGS: 49 17:43:58 -13.199579 4.663372 BFGS: 50 17:43:58 -13.919804 4.942531 BFGS: 51 17:43:58 -14.683236 5.239649 BFGS: 52 17:43:59 -15.492653 5.555853 BFGS: 53 17:43:59 -16.354569 5.935481 BFGS: 54 17:43:59 -17.271676 6.296332 BFGS: 55 17:43:59 -18.247816 6.709775 BFGS: 56 17:43:59 -19.284728 7.119890 BFGS: 57 17:43:59 -20.385071 7.555757 BFGS: 58 17:43:59 -21.554366 8.048572 BFGS: 59 17:44:00 -22.798298 8.542058 BFGS: 60 17:44:00 -24.118477 9.065406 BFGS: 61 17:44:00 -25.519473 9.619826 BFGS: 62 17:44:00 -27.006032 10.206400 BFGS: 63 17:44:01 -28.583046 10.826022 BFGS: 64 17:44:01 -30.256841 11.499285 BFGS: 65 17:44:01 -32.033255 12.203870 BFGS: 66 17:44:01 -33.917705 12.927743 BFGS: 67 17:44:01 -35.919517 13.735565 BFGS: 68 17:44:02 -38.038912 14.528172 BFGS: 69 17:44:02 -40.279435 15.350071 BFGS: 70 17:44:02 -42.645203 16.197309 BFGS: 71 17:44:02 -45.139616 17.064231 BFGS: 72 17:44:03 -47.765070 17.943019 BFGS: 73 17:44:03 -50.522991 18.840422 BFGS: 74 17:44:03 -53.415816 19.761841 BFGS: 75 17:44:03 -56.444946 20.639789 BFGS: 76 17:44:03 -59.601096 21.430886 BFGS: 77 17:44:04 -62.871467 22.161919 BFGS: 78 17:44:04 -66.241432 22.746509 BFGS: 79 17:44:04 -69.686745 23.157162 BFGS: 80 17:44:04 -73.176998 23.348784 BFGS: 81 17:44:05 -76.675905 23.262484 BFGS: 82 17:44:05 -80.136085 22.782011 BFGS: 83 17:44:05 -83.478436 21.678485 BFGS: 84 17:44:05 -86.603988 19.860674 BFGS: 85 17:44:06 -89.390628 17.120847 BFGS: 86 17:44:06 -91.681120 13.196268 BFGS: 87 17:44:06 -93.285622 7.903442 BFGS: 88 17:44:06 -93.946361 0.559236 BFGS: 89 17:44:07 -93.949026 0.095055 BFGS: 90 17:44:07 -93.949104 0.000895 BFGS: 91 17:44:07 -93.949104 0.000001 BFGS: 92 17:44:07 -93.949104 0.000000 Minimization converged after 92 steps. Maximum force component: 1.2787810954231097e-29 eV/Angstrom Maximum stress component: 9.198001632915292e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.09101611e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.17593673e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[2.026309528967022, 9.555568366984776e-33, 1.849631447203937e-32], [8.473515131827853e-32, 2.026309528967022, 9.691610906422758e-18], [7.310982423188448e-32, 9.69161090642273e-18, 2.0263095289670217]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.52520730e-30 4.16269888e-32 1.99097212e-49] [-8.52520730e-30 -3.33015910e-32 -1.59277770e-49] [ 5.34753985e-61 1.27878110e-29 6.11626636e-47] [-5.34753985e-61 -1.27878110e-29 -6.11626636e-47] [-3.07591905e-61 -4.07751091e-47 -8.52520730e-30] [-3.07591905e-61 -4.07751091e-47 -8.52520730e-30]] stress = [-9.19800163e-12 -9.19800163e-12 -9.19800163e-12 -1.41649021e-28 1.60106002e-32 -1.77632798e-48] 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