! Pwscf input file created with pymatgen.py ! Compound: SbF3 &control calculation = 'bands' prefix = 'SbF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4592471014102806 celldm(2) = 1.0000000000000002 celldm(3) = 1.6218240838304359 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3886151800095065 nat = 8 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00782763 0.00782763 0.00000000 1.0 0.01565526 0.01565526 0.00000000 1.0 0.02348289 0.02348289 0.00000000 1.0 0.03131052 0.03131052 0.00000000 1.0 0.03913815 0.03913815 0.00000000 1.0 0.04696578 0.04696578 0.00000000 1.0 0.05479341 0.05479341 0.00000000 1.0 0.06262104 0.06262104 0.00000000 1.0 0.07044867 0.07044867 0.00000000 1.0 0.07827630 0.07827630 0.00000000 1.0 0.08610393 0.08610393 0.00000000 1.0 0.09393155 0.09393155 0.00000000 1.0 0.10175918 0.10175918 0.00000000 1.0 0.10958681 0.10958681 0.00000000 1.0 0.11741444 0.11741444 0.00000000 1.0 0.12524207 0.12524207 0.00000000 1.0 0.13306970 0.13306970 0.00000000 1.0 0.14089733 0.14089733 0.00000000 1.0 0.14872496 0.14872496 0.00000000 1.0 0.15655259 0.15655259 0.00000000 1.0 0.16438022 0.16438022 0.00000000 1.0 0.17220785 0.17220785 0.00000000 1.0 0.18003548 0.18003548 0.00000000 1.0 0.18786311 0.18786311 0.00000000 1.0 0.19569074 0.19569074 0.00000000 1.0 0.20351837 0.20351837 0.00000000 1.0 0.21134600 0.21134600 0.00000000 1.0 0.21917363 0.21917363 0.00000000 1.0 0.22700126 0.22700126 0.00000000 1.0 0.23482889 0.23482889 0.00000000 1.0 0.24265652 0.24265652 0.00000000 1.0 0.25048415 0.25048415 0.00000000 1.0 0.25831178 0.25831178 0.00000000 1.0 0.26613940 0.26613940 0.00000000 1.0 0.27396703 0.27396703 0.00000000 1.0 0.28179466 0.28179466 0.00000000 1.0 0.28962229 0.28962229 0.00000000 1.0 0.29744992 0.29744992 0.00000000 1.0 0.30527755 0.30527755 0.00000000 1.0 0.31310518 0.31310518 0.00000000 1.0 0.32093281 0.32093281 0.00000000 1.0 0.32876044 0.32876044 0.00000000 1.0 0.33658807 0.33658807 0.00000000 1.0 0.34441570 0.34441570 0.00000000 1.0 0.35224333 0.35224333 0.00000000 1.0 0.36007096 0.36007096 0.00000000 1.0 0.36007096 0.36007096 0.00000000 1.0 0.34622208 0.36545285 0.00000000 1.0 0.33237319 0.37083473 0.00000000 1.0 0.31852431 0.37621662 0.00000000 1.0 0.30467543 0.38159850 0.00000000 1.0 0.29082654 0.38698039 0.00000000 1.0 0.27697766 0.39236228 0.00000000 1.0 0.26312878 0.39774416 0.00000000 1.0 0.24927989 0.40312605 0.00000000 1.0 0.23543101 0.40850793 0.00000000 1.0 0.22158213 0.41388982 0.00000000 1.0 0.20773325 0.41927171 0.00000000 1.0 0.19388436 0.42465359 0.00000000 1.0 0.18003548 0.43003548 0.00000000 1.0 0.16618660 0.43541737 0.00000000 1.0 0.15233771 0.44079925 0.00000000 1.0 0.13848883 0.44618114 0.00000000 1.0 0.12463995 0.45156302 0.00000000 1.0 0.11079106 0.45694491 0.00000000 1.0 0.09694218 0.46232680 0.00000000 1.0 0.08309330 0.46770868 0.00000000 1.0 0.06924442 0.47309057 0.00000000 1.0 0.05539553 0.47847246 0.00000000 1.0 0.04154665 0.48385434 0.00000000 1.0 0.02769777 0.48923623 0.00000000 1.0 0.01384888 0.49461811 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02272727 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.06818182 1.0 -0.00000000 0.50000000 0.09090909 1.0 -0.00000000 0.50000000 0.11363636 1.0 -0.00000000 0.50000000 0.13636364 1.0 -0.00000000 0.50000000 0.15909091 1.0 -0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.20454545 1.0 -0.00000000 0.50000000 0.22727273 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27272727 1.0 -0.00000000 0.50000000 0.29545455 1.0 -0.00000000 0.50000000 0.31818182 1.0 -0.00000000 0.50000000 0.34090909 1.0 -0.00000000 0.50000000 0.36363636 1.0 -0.00000000 0.50000000 0.38636364 1.0 -0.00000000 0.50000000 0.40909091 1.0 -0.00000000 0.50000000 0.43181818 1.0 -0.00000000 0.50000000 0.45454545 1.0 -0.00000000 0.50000000 0.47727273 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01384888 0.49461811 0.50000000 1.0 0.02769777 0.48923623 0.50000000 1.0 0.04154665 0.48385434 0.50000000 1.0 0.05539553 0.47847246 0.50000000 1.0 0.06924442 0.47309057 0.50000000 1.0 0.08309330 0.46770868 0.50000000 1.0 0.09694218 0.46232680 0.50000000 1.0 0.11079106 0.45694491 0.50000000 1.0 0.12463995 0.45156302 0.50000000 1.0 0.13848883 0.44618114 0.50000000 1.0 0.15233771 0.44079925 0.50000000 1.0 0.16618660 0.43541737 0.50000000 1.0 0.18003548 0.43003548 0.50000000 1.0 0.19388436 0.42465359 0.50000000 1.0 0.20773325 0.41927171 0.50000000 1.0 0.22158213 0.41388982 0.50000000 1.0 0.23543101 0.40850793 0.50000000 1.0 0.24927989 0.40312605 0.50000000 1.0 0.26312878 0.39774416 0.50000000 1.0 0.27697766 0.39236228 0.50000000 1.0 0.29082654 0.38698039 0.50000000 1.0 0.30467543 0.38159850 0.50000000 1.0 0.31852431 0.37621662 0.50000000 1.0 0.33237319 0.37083473 0.50000000 1.0 0.34622208 0.36545285 0.50000000 1.0 0.36007096 0.36007096 0.50000000 1.0 0.36007096 0.36007096 0.50000000 1.0 0.35224333 0.35224333 0.50000000 1.0 0.34441570 0.34441570 0.50000000 1.0 0.33658807 0.33658807 0.50000000 1.0 0.32876044 0.32876044 0.50000000 1.0 0.32093281 0.32093281 0.50000000 1.0 0.31310518 0.31310518 0.50000000 1.0 0.30527755 0.30527755 0.50000000 1.0 0.29744992 0.29744992 0.50000000 1.0 0.28962229 0.28962229 0.50000000 1.0 0.28179466 0.28179466 0.50000000 1.0 0.27396703 0.27396703 0.50000000 1.0 0.26613940 0.26613940 0.50000000 1.0 0.25831178 0.25831178 0.50000000 1.0 0.25048415 0.25048415 0.50000000 1.0 0.24265652 0.24265652 0.50000000 1.0 0.23482889 0.23482889 0.50000000 1.0 0.22700126 0.22700126 0.50000000 1.0 0.21917363 0.21917363 0.50000000 1.0 0.21134600 0.21134600 0.50000000 1.0 0.20351837 0.20351837 0.50000000 1.0 0.19569074 0.19569074 0.50000000 1.0 0.18786311 0.18786311 0.50000000 1.0 0.18003548 0.18003548 0.50000000 1.0 0.17220785 0.17220785 0.50000000 1.0 0.16438022 0.16438022 0.50000000 1.0 0.15655259 0.15655259 0.50000000 1.0 0.14872496 0.14872496 0.50000000 1.0 0.14089733 0.14089733 0.50000000 1.0 0.13306970 0.13306970 0.50000000 1.0 0.12524207 0.12524207 0.50000000 1.0 0.11741444 0.11741444 0.50000000 1.0 0.10958681 0.10958681 0.50000000 1.0 0.10175918 0.10175918 0.50000000 1.0 0.09393155 0.09393155 0.50000000 1.0 0.08610393 0.08610393 0.50000000 1.0 0.07827630 0.07827630 0.50000000 1.0 0.07044867 0.07044867 0.50000000 1.0 0.06262104 0.06262104 0.50000000 1.0 0.05479341 0.05479341 0.50000000 1.0 0.04696578 0.04696578 0.50000000 1.0 0.03913815 0.03913815 0.50000000 1.0 0.03131052 0.03131052 0.50000000 1.0 0.02348289 0.02348289 0.50000000 1.0 0.01565526 0.01565526 0.50000000 1.0 0.00782763 0.00782763 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.43181818 1.0 -0.00000000 0.00000000 0.40909091 1.0 0.00000000 -0.00000000 0.38636364 1.0 -0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 -0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.20454545 1.0 -0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.11363636 1.0 -0.00000000 -0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.04545455 1.0 -0.00000000 -0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01162791 0.01162791 0.00000000 1.0 -0.02325581 0.02325581 0.00000000 1.0 -0.03488372 0.03488372 0.00000000 1.0 -0.04651163 0.04651163 0.00000000 1.0 -0.05813953 0.05813953 0.00000000 1.0 -0.06976744 0.06976744 0.00000000 1.0 -0.08139535 0.08139535 0.00000000 1.0 -0.09302326 0.09302326 0.00000000 1.0 -0.10465116 0.10465116 0.00000000 1.0 -0.11627907 0.11627907 0.00000000 1.0 -0.12790698 0.12790698 0.00000000 1.0 -0.13953488 0.13953488 0.00000000 1.0 -0.15116279 0.15116279 0.00000000 1.0 -0.16279070 0.16279070 0.00000000 1.0 -0.17441860 0.17441860 0.00000000 1.0 -0.18604651 0.18604651 0.00000000 1.0 -0.19767442 0.19767442 0.00000000 1.0 -0.20930233 0.20930233 0.00000000 1.0 -0.22093023 0.22093023 0.00000000 1.0 -0.23255814 0.23255814 0.00000000 1.0 -0.24418605 0.24418605 0.00000000 1.0 -0.25581395 0.25581395 0.00000000 1.0 -0.26744186 0.26744186 0.00000000 1.0 -0.27906977 0.27906977 0.00000000 1.0 -0.29069767 0.29069767 0.00000000 1.0 -0.30232558 0.30232558 0.00000000 1.0 -0.31395349 0.31395349 0.00000000 1.0 -0.32558140 0.32558140 0.00000000 1.0 -0.33720930 0.33720930 0.00000000 1.0 -0.34883721 0.34883721 0.00000000 1.0 -0.36046512 0.36046512 0.00000000 1.0 -0.37209302 0.37209302 0.00000000 1.0 -0.38372093 0.38372093 0.00000000 1.0 -0.39534884 0.39534884 0.00000000 1.0 -0.40697674 0.40697674 0.00000000 1.0 -0.41860465 0.41860465 0.00000000 1.0 -0.43023256 0.43023256 0.00000000 1.0 -0.44186047 0.44186047 0.00000000 1.0 -0.45348837 0.45348837 0.00000000 1.0 -0.46511628 0.46511628 0.00000000 1.0 -0.47674419 0.47674419 0.00000000 1.0 -0.48837209 0.48837209 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49222616 0.50777384 0.00000000 1.0 -0.48445233 0.51554767 0.00000000 1.0 -0.47667849 0.52332151 0.00000000 1.0 -0.46890466 0.53109534 0.00000000 1.0 -0.46113082 0.53886918 0.00000000 1.0 -0.45335699 0.54664301 0.00000000 1.0 -0.44558315 0.55441685 0.00000000 1.0 -0.43780932 0.56219068 0.00000000 1.0 -0.43003548 0.56996452 0.00000000 1.0 -0.42226164 0.57773836 0.00000000 1.0 -0.41448781 0.58551219 0.00000000 1.0 -0.40671397 0.59328603 0.00000000 1.0 -0.39894014 0.60105986 0.00000000 1.0 -0.39116630 0.60883370 0.00000000 1.0 -0.38339247 0.61660753 0.00000000 1.0 -0.37561863 0.62438137 0.00000000 1.0 -0.36784479 0.63215521 0.00000000 1.0 -0.36007096 0.63992904 0.00000000 1.0 -0.36007096 0.63992904 0.00000000 1.0 -0.36007096 0.63992904 0.02272727 1.0 -0.36007096 0.63992904 0.04545455 1.0 -0.36007096 0.63992904 0.06818182 1.0 -0.36007096 0.63992904 0.09090909 1.0 -0.36007096 0.63992904 0.11363636 1.0 -0.36007096 0.63992904 0.13636364 1.0 -0.36007096 0.63992904 0.15909091 1.0 -0.36007096 0.63992904 0.18181818 1.0 -0.36007096 0.63992904 0.20454545 1.0 -0.36007096 0.63992904 0.22727273 1.0 -0.36007096 0.63992904 0.25000000 1.0 -0.36007096 0.63992904 0.27272727 1.0 -0.36007096 0.63992904 0.29545455 1.0 -0.36007096 0.63992904 0.31818182 1.0 -0.36007096 0.63992904 0.34090909 1.0 -0.36007096 0.63992904 0.36363636 1.0 -0.36007096 0.63992904 0.38636364 1.0 -0.36007096 0.63992904 0.40909091 1.0 -0.36007096 0.63992904 0.43181818 1.0 -0.36007096 0.63992904 0.45454545 1.0 -0.36007096 0.63992904 0.47727273 1.0 -0.36007096 0.63992904 0.50000000 1.0 -0.36007096 0.63992904 0.50000000 1.0 -0.36784479 0.63215521 0.50000000 1.0 -0.37561863 0.62438137 0.50000000 1.0 -0.38339247 0.61660753 0.50000000 1.0 -0.39116630 0.60883370 0.50000000 1.0 -0.39894014 0.60105986 0.50000000 1.0 -0.40671397 0.59328603 0.50000000 1.0 -0.41448781 0.58551219 0.50000000 1.0 -0.42226164 0.57773836 0.50000000 1.0 -0.43003548 0.56996452 0.50000000 1.0 -0.43780932 0.56219068 0.50000000 1.0 -0.44558315 0.55441685 0.50000000 1.0 -0.45335699 0.54664301 0.50000000 1.0 -0.46113082 0.53886918 0.50000000 1.0 -0.46890466 0.53109534 0.50000000 1.0 -0.47667849 0.52332151 0.50000000 1.0 -0.48445233 0.51554767 0.50000000 1.0 -0.49222616 0.50777384 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47727273 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43181818 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.38636364 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34090909 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.29545455 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.20454545 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.15909091 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.11363636 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.06818182 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.02272727 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01162791 0.01162791 0.50000000 1.0 -0.02325581 0.02325581 0.50000000 1.0 -0.03488372 0.03488372 0.50000000 1.0 -0.04651163 0.04651163 0.50000000 1.0 -0.05813953 0.05813953 0.50000000 1.0 -0.06976744 0.06976744 0.50000000 1.0 -0.08139535 0.08139535 0.50000000 1.0 -0.09302326 0.09302326 0.50000000 1.0 -0.10465116 0.10465116 0.50000000 1.0 -0.11627907 0.11627907 0.50000000 1.0 -0.12790698 0.12790698 0.50000000 1.0 -0.13953488 0.13953488 0.50000000 1.0 -0.15116279 0.15116279 0.50000000 1.0 -0.16279070 0.16279070 0.50000000 1.0 -0.17441860 0.17441860 0.50000000 1.0 -0.18604651 0.18604651 0.50000000 1.0 -0.19767442 0.19767442 0.50000000 1.0 -0.20930233 0.20930233 0.50000000 1.0 -0.22093023 0.22093023 0.50000000 1.0 -0.23255814 0.23255814 0.50000000 1.0 -0.24418605 0.24418605 0.50000000 1.0 -0.25581395 0.25581395 0.50000000 1.0 -0.26744186 0.26744186 0.50000000 1.0 -0.27906977 0.27906977 0.50000000 1.0 -0.29069767 0.29069767 0.50000000 1.0 -0.30232558 0.30232558 0.50000000 1.0 -0.31395349 0.31395349 0.50000000 1.0 -0.32558140 0.32558140 0.50000000 1.0 -0.33720930 0.33720930 0.50000000 1.0 -0.34883721 0.34883721 0.50000000 1.0 -0.36046512 0.36046512 0.50000000 1.0 -0.37209302 0.37209302 0.50000000 1.0 -0.38372093 0.38372093 0.50000000 1.0 -0.39534884 0.39534884 0.50000000 1.0 -0.40697674 0.40697674 0.50000000 1.0 -0.41860465 0.41860465 0.50000000 1.0 -0.43023256 0.43023256 0.50000000 1.0 -0.44186047 0.44186047 0.50000000 1.0 -0.45348837 0.45348837 0.50000000 1.0 -0.46511628 0.46511628 0.50000000 1.0 -0.47674419 0.47674419 0.50000000 1.0 -0.48837209 0.48837209 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0