! Pwscf input file created with pymatgen.py ! Compound: BrF5 &control calculation = 'bands' prefix = 'BrF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1477236168237823 celldm(2) = 1.0000000000000000 celldm(3) = 1.6208174547846768 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1200009379923375 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.01014610 0.01014610 0.00000000 1.0 0.02029219 0.02029219 0.00000000 1.0 0.03043829 0.03043829 0.00000000 1.0 0.04058438 0.04058438 0.00000000 1.0 0.05073048 0.05073048 0.00000000 1.0 0.06087657 0.06087657 0.00000000 1.0 0.07102267 0.07102267 0.00000000 1.0 0.08116876 0.08116876 0.00000000 1.0 0.09131486 0.09131486 0.00000000 1.0 0.10146095 0.10146095 0.00000000 1.0 0.11160705 0.11160705 0.00000000 1.0 0.12175314 0.12175314 0.00000000 1.0 0.13189924 0.13189924 0.00000000 1.0 0.14204534 0.14204534 0.00000000 1.0 0.15219143 0.15219143 0.00000000 1.0 0.16233753 0.16233753 0.00000000 1.0 0.17248362 0.17248362 0.00000000 1.0 0.18262972 0.18262972 0.00000000 1.0 0.19277581 0.19277581 0.00000000 1.0 0.20292191 0.20292191 0.00000000 1.0 0.21306800 0.21306800 0.00000000 1.0 0.22321410 0.22321410 0.00000000 1.0 0.23336019 0.23336019 0.00000000 1.0 0.24350629 0.24350629 0.00000000 1.0 0.25365238 0.25365238 0.00000000 1.0 0.26379848 0.26379848 0.00000000 1.0 0.27394458 0.27394458 0.00000000 1.0 0.28409067 0.28409067 0.00000000 1.0 0.29423677 0.29423677 0.00000000 1.0 0.30438286 0.30438286 0.00000000 1.0 0.31452896 0.31452896 0.00000000 1.0 0.32467505 0.32467505 0.00000000 1.0 0.33482115 0.33482115 0.00000000 1.0 0.34496724 0.34496724 0.00000000 1.0 0.35511334 0.35511334 0.00000000 1.0 0.36525943 0.36525943 0.00000000 1.0 0.37540553 0.37540553 0.00000000 1.0 0.38555163 0.38555163 0.00000000 1.0 0.39569772 0.39569772 0.00000000 1.0 0.40584382 0.40584382 0.00000000 1.0 0.41598991 0.41598991 0.00000000 1.0 0.42613601 0.42613601 0.00000000 1.0 0.43628210 0.43628210 0.00000000 1.0 0.44642820 0.44642820 0.00000000 1.0 0.44642820 0.44642820 0.00000000 1.0 0.43103412 0.44827550 0.00000000 1.0 0.41564005 0.45012280 0.00000000 1.0 0.40024597 0.45197011 0.00000000 1.0 0.38485189 0.45381741 0.00000000 1.0 0.36945782 0.45566472 0.00000000 1.0 0.35406374 0.45751202 0.00000000 1.0 0.33866967 0.45935932 0.00000000 1.0 0.32327559 0.46120663 0.00000000 1.0 0.30788152 0.46305393 0.00000000 1.0 0.29248744 0.46490123 0.00000000 1.0 0.27709336 0.46674854 0.00000000 1.0 0.26169929 0.46859584 0.00000000 1.0 0.24630521 0.47044314 0.00000000 1.0 0.23091114 0.47229045 0.00000000 1.0 0.21551706 0.47413775 0.00000000 1.0 0.20012299 0.47598505 0.00000000 1.0 0.18472891 0.47783236 0.00000000 1.0 0.16933483 0.47967966 0.00000000 1.0 0.15394076 0.48152696 0.00000000 1.0 0.13854668 0.48337427 0.00000000 1.0 0.12315261 0.48522157 0.00000000 1.0 0.10775853 0.48706888 0.00000000 1.0 0.09236445 0.48891618 0.00000000 1.0 0.07697038 0.49076348 0.00000000 1.0 0.06157630 0.49261079 0.00000000 1.0 0.04618223 0.49445809 0.00000000 1.0 0.03078815 0.49630539 0.00000000 1.0 0.01539408 0.49815270 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02380952 1.0 -0.00000000 0.50000000 0.04761905 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.09523810 1.0 -0.00000000 0.50000000 0.11904762 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.19047619 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.23809524 1.0 -0.00000000 0.50000000 0.26190476 1.0 -0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.30952381 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.38095238 1.0 -0.00000000 0.50000000 0.40476190 1.0 -0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.45238095 1.0 -0.00000000 0.50000000 0.47619048 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01539408 0.49815270 0.50000000 1.0 0.03078815 0.49630539 0.50000000 1.0 0.04618223 0.49445809 0.50000000 1.0 0.06157630 0.49261079 0.50000000 1.0 0.07697038 0.49076348 0.50000000 1.0 0.09236445 0.48891618 0.50000000 1.0 0.10775853 0.48706888 0.50000000 1.0 0.12315261 0.48522157 0.50000000 1.0 0.13854668 0.48337427 0.50000000 1.0 0.15394076 0.48152696 0.50000000 1.0 0.16933483 0.47967966 0.50000000 1.0 0.18472891 0.47783236 0.50000000 1.0 0.20012299 0.47598505 0.50000000 1.0 0.21551706 0.47413775 0.50000000 1.0 0.23091114 0.47229045 0.50000000 1.0 0.24630521 0.47044314 0.50000000 1.0 0.26169929 0.46859584 0.50000000 1.0 0.27709336 0.46674854 0.50000000 1.0 0.29248744 0.46490123 0.50000000 1.0 0.30788152 0.46305393 0.50000000 1.0 0.32327559 0.46120663 0.50000000 1.0 0.33866967 0.45935932 0.50000000 1.0 0.35406374 0.45751202 0.50000000 1.0 0.36945782 0.45566472 0.50000000 1.0 0.38485189 0.45381741 0.50000000 1.0 0.40024597 0.45197011 0.50000000 1.0 0.41564005 0.45012280 0.50000000 1.0 0.43103412 0.44827550 0.50000000 1.0 0.44642820 0.44642820 0.50000000 1.0 0.44642820 0.44642820 0.50000000 1.0 0.43628210 0.43628210 0.50000000 1.0 0.42613601 0.42613601 0.50000000 1.0 0.41598991 0.41598991 0.50000000 1.0 0.40584382 0.40584382 0.50000000 1.0 0.39569772 0.39569772 0.50000000 1.0 0.38555163 0.38555163 0.50000000 1.0 0.37540553 0.37540553 0.50000000 1.0 0.36525943 0.36525943 0.50000000 1.0 0.35511334 0.35511334 0.50000000 1.0 0.34496724 0.34496724 0.50000000 1.0 0.33482115 0.33482115 0.50000000 1.0 0.32467505 0.32467505 0.50000000 1.0 0.31452896 0.31452896 0.50000000 1.0 0.30438286 0.30438286 0.50000000 1.0 0.29423677 0.29423677 0.50000000 1.0 0.28409067 0.28409067 0.50000000 1.0 0.27394458 0.27394458 0.50000000 1.0 0.26379848 0.26379848 0.50000000 1.0 0.25365238 0.25365238 0.50000000 1.0 0.24350629 0.24350629 0.50000000 1.0 0.23336019 0.23336019 0.50000000 1.0 0.22321410 0.22321410 0.50000000 1.0 0.21306800 0.21306800 0.50000000 1.0 0.20292191 0.20292191 0.50000000 1.0 0.19277581 0.19277581 0.50000000 1.0 0.18262972 0.18262972 0.50000000 1.0 0.17248362 0.17248362 0.50000000 1.0 0.16233753 0.16233753 0.50000000 1.0 0.15219143 0.15219143 0.50000000 1.0 0.14204534 0.14204534 0.50000000 1.0 0.13189924 0.13189924 0.50000000 1.0 0.12175314 0.12175314 0.50000000 1.0 0.11160705 0.11160705 0.50000000 1.0 0.10146095 0.10146095 0.50000000 1.0 0.09131486 0.09131486 0.50000000 1.0 0.08116876 0.08116876 0.50000000 1.0 0.07102267 0.07102267 0.50000000 1.0 0.06087657 0.06087657 0.50000000 1.0 0.05073048 0.05073048 0.50000000 1.0 0.04058438 0.04058438 0.50000000 1.0 0.03043829 0.03043829 0.50000000 1.0 0.02029219 0.02029219 0.50000000 1.0 0.01014610 0.01014610 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.40476190 1.0 -0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.26190476 1.0 -0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.04761905 1.0 0.00000000 -0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01136364 0.01136364 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.03409091 0.03409091 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.05681818 0.05681818 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.07954545 0.07954545 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.10227273 0.10227273 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.14772727 0.14772727 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.17045455 0.17045455 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.19318182 0.19318182 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.21590909 0.21590909 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.23863636 0.23863636 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26136364 0.26136364 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.28409091 0.28409091 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.30681818 0.30681818 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.32954545 0.32954545 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.35227273 0.35227273 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.39772727 0.39772727 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.42045455 0.42045455 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.44318182 0.44318182 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.46590909 0.46590909 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.48863636 0.48863636 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49107137 0.50892863 0.00000000 1.0 -0.48214273 0.51785727 0.00000000 1.0 -0.47321410 0.52678590 0.00000000 1.0 -0.46428547 0.53571453 0.00000000 1.0 -0.45535683 0.54464317 0.00000000 1.0 -0.44642820 0.55357180 0.00000000 1.0 -0.44642820 0.55357180 0.00000000 1.0 -0.44642820 0.55357180 0.02380952 1.0 -0.44642820 0.55357180 0.04761905 1.0 -0.44642820 0.55357180 0.07142857 1.0 -0.44642820 0.55357180 0.09523810 1.0 -0.44642820 0.55357180 0.11904762 1.0 -0.44642820 0.55357180 0.14285714 1.0 -0.44642820 0.55357180 0.16666667 1.0 -0.44642820 0.55357180 0.19047619 1.0 -0.44642820 0.55357180 0.21428571 1.0 -0.44642820 0.55357180 0.23809524 1.0 -0.44642820 0.55357180 0.26190476 1.0 -0.44642820 0.55357180 0.28571429 1.0 -0.44642820 0.55357180 0.30952381 1.0 -0.44642820 0.55357180 0.33333333 1.0 -0.44642820 0.55357180 0.35714286 1.0 -0.44642820 0.55357180 0.38095238 1.0 -0.44642820 0.55357180 0.40476190 1.0 -0.44642820 0.55357180 0.42857143 1.0 -0.44642820 0.55357180 0.45238095 1.0 -0.44642820 0.55357180 0.47619048 1.0 -0.44642820 0.55357180 0.50000000 1.0 -0.44642820 0.55357180 0.50000000 1.0 -0.45535683 0.54464317 0.50000000 1.0 -0.46428547 0.53571453 0.50000000 1.0 -0.47321410 0.52678590 0.50000000 1.0 -0.48214273 0.51785727 0.50000000 1.0 -0.49107137 0.50892863 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47619048 1.0 -0.50000000 0.50000000 0.45238095 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.40476190 1.0 -0.50000000 0.50000000 0.38095238 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30952381 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26190476 1.0 -0.50000000 0.50000000 0.23809524 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19047619 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.11904762 1.0 -0.50000000 0.50000000 0.09523810 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.04761905 1.0 -0.50000000 0.50000000 0.02380952 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01136364 0.01136364 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.03409091 0.03409091 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.05681818 0.05681818 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.07954545 0.07954545 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.10227273 0.10227273 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.14772727 0.14772727 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.17045455 0.17045455 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.19318182 0.19318182 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.21590909 0.21590909 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.23863636 0.23863636 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26136364 0.26136364 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.28409091 0.28409091 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.30681818 0.30681818 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.32954545 0.32954545 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.35227273 0.35227273 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.39772727 0.39772727 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.42045455 0.42045455 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.44318182 0.44318182 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.46590909 0.46590909 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.48863636 0.48863636 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0