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 14:26:58 -1.387478 0.3787 BFGS: 1 14:26:58 -1.393638 0.3805 BFGS: 2 14:26:58 -1.451969 0.3974 BFGS: 3 14:26:58 -1.512902 0.4152 BFGS: 4 14:26:58 -1.576572 0.4339 BFGS: 5 14:26:58 -1.643693 0.4730 BFGS: 6 14:26:58 -1.716249 0.4946 BFGS: 7 14:26:58 -1.792125 0.5173 BFGS: 8 14:26:58 -1.871494 0.5412 BFGS: 9 14:26:58 -1.954541 0.5663 BFGS: 10 14:26:58 -2.041460 0.5928 BFGS: 11 14:26:58 -2.132456 0.6207 BFGS: 12 14:26:58 -2.227749 0.6501 BFGS: 13 14:26:58 -2.327570 0.6811 BFGS: 14 14:26:58 -2.432163 0.7138 BFGS: 15 14:26:58 -2.541970 0.7586 BFGS: 16 14:26:58 -2.658498 0.7954 BFGS: 17 14:26:58 -2.780707 0.8344 BFGS: 18 14:26:58 -2.908912 0.8754 BFGS: 19 14:26:58 -3.043448 0.9188 BFGS: 20 14:26:58 -3.184670 0.9646 BFGS: 21 14:26:58 -3.332957 1.0130 BFGS: 22 14:26:58 -3.488709 1.0642 BFGS: 23 14:26:58 -3.652355 1.1183 BFGS: 24 14:26:58 -3.824348 1.1755 BFGS: 25 14:26:58 -4.005171 1.2360 BFGS: 26 14:26:58 -4.195338 1.3001 BFGS: 27 14:26:58 -4.395396 1.3680 BFGS: 28 14:26:58 -4.605928 1.4398 BFGS: 29 14:26:58 -4.827553 1.5159 BFGS: 30 14:26:58 -5.060932 1.5966 BFGS: 31 14:26:59 -5.308005 1.6940 BFGS: 32 14:26:59 -5.568893 1.7854 BFGS: 33 14:26:59 -5.843891 1.8822 BFGS: 34 14:26:59 -6.135853 2.0094 BFGS: 35 14:26:59 -6.445458 2.1198 BFGS: 36 14:26:59 -6.772139 2.2371 BFGS: 37 14:26:59 -7.118103 2.3742 BFGS: 38 14:26:59 -7.484105 2.5072 BFGS: 39 14:26:59 -7.870679 2.6486 BFGS: 40 14:26:59 -8.279117 2.7988 BFGS: 41 14:26:59 -8.710795 2.9585 BFGS: 42 14:26:59 -9.167181 3.1284 BFGS: 43 14:26:59 -9.649846 3.3090 BFGS: 44 14:26:59 -10.160460 3.5012 BFGS: 45 14:26:59 -10.700810 3.7056 BFGS: 46 14:26:59 -11.272799 3.9232 BFGS: 47 14:26:59 -11.878457 4.1547 BFGS: 48 14:26:59 -12.519949 4.4011 BFGS: 49 14:26:59 -13.199579 4.6634 BFGS: 50 14:26:59 -13.919804 4.9425 BFGS: 51 14:26:59 -14.683236 5.2396 BFGS: 52 14:26:59 -15.492653 5.5559 BFGS: 53 14:26:59 -16.354569 5.9355 BFGS: 54 14:27:00 -17.271676 6.2963 BFGS: 55 14:27:00 -18.247816 6.7098 BFGS: 56 14:27:00 -19.284728 7.1199 BFGS: 57 14:27:00 -20.385071 7.5558 BFGS: 58 14:27:00 -21.554366 8.0486 BFGS: 59 14:27:00 -22.798298 8.5421 BFGS: 60 14:27:00 -24.118477 9.0654 BFGS: 61 14:27:00 -25.519473 9.6198 BFGS: 62 14:27:00 -27.006032 10.2064 BFGS: 63 14:27:00 -28.583046 10.8260 BFGS: 64 14:27:00 -30.256841 11.4993 BFGS: 65 14:27:00 -32.033255 12.2039 BFGS: 66 14:27:00 -33.917705 12.9277 BFGS: 67 14:27:00 -35.919517 13.7356 BFGS: 68 14:27:00 -38.038912 14.5282 BFGS: 69 14:27:01 -40.279435 15.3501 BFGS: 70 14:27:01 -42.645203 16.1973 BFGS: 71 14:27:01 -45.139616 17.0642 BFGS: 72 14:27:01 -47.765070 17.9430 BFGS: 73 14:27:01 -50.522991 18.8404 BFGS: 74 14:27:01 -53.415816 19.7618 BFGS: 75 14:27:01 -56.444946 20.6398 BFGS: 76 14:27:01 -59.601096 21.4309 BFGS: 77 14:27:01 -62.871467 22.1619 BFGS: 78 14:27:01 -66.241432 22.7465 BFGS: 79 14:27:01 -69.686745 23.1572 BFGS: 80 14:27:02 -73.176998 23.3488 BFGS: 81 14:27:02 -76.675905 23.2625 BFGS: 82 14:27:02 -80.136085 22.7820 BFGS: 83 14:27:02 -83.478436 21.6785 BFGS: 84 14:27:02 -86.603988 19.8607 BFGS: 85 14:27:02 -89.390628 17.1208 BFGS: 86 14:27:03 -91.681120 13.1963 BFGS: 87 14:27:03 -93.285622 7.9034 BFGS: 88 14:27:03 -93.946361 0.5592 BFGS: 89 14:27:03 -93.949026 0.0951 BFGS: 90 14:27:03 -93.949104 0.0009 BFGS: 91 14:27:03 -93.949104 0.0000 BFGS: 92 14:27:04 -93.949104 0.0000 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