! Pwscf input file created with ciftopw.py ! Compound: CsC3(SeN)3 &control calculation = 'bands' prefix = 'CsC3xSeNx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.3606190278689674 celldm(2) = 1.0000000000000000 celldm(3) = 0.4948001480054220 celldm(4) = 0.0541706526570975 celldm(5) = 0.0541706526570975 celldm(6) = -0.7514878303206622 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.01241181 0.01241181 0.00033268 1.0 0.02482362 0.02482362 0.00066536 1.0 0.03723542 0.03723542 0.00099805 1.0 0.04964723 0.04964723 0.00133073 1.0 0.06205904 0.06205904 0.00166341 1.0 0.07447085 0.07447085 0.00199609 1.0 0.08688266 0.08688266 0.00232877 1.0 0.09929446 0.09929446 0.00266145 1.0 0.11170627 0.11170627 0.00299414 1.0 0.12411808 0.12411808 0.00332682 1.0 0.13652989 0.13652989 0.00365950 1.0 0.14894169 0.14894169 0.00399218 1.0 0.16135350 0.16135350 0.00432486 1.0 0.17376531 0.17376531 0.00465754 1.0 0.18617712 0.18617712 0.00499023 1.0 0.19858893 0.19858893 0.00532291 1.0 0.21100073 0.21100073 0.00565559 1.0 0.22341254 0.22341254 0.00598827 1.0 0.23582435 0.23582435 0.00632095 1.0 0.24823616 0.24823616 0.00665363 1.0 0.26064797 0.26064797 0.00698632 1.0 0.27305977 0.27305977 0.00731900 1.0 0.28547158 0.28547158 0.00765168 1.0 0.28547158 0.28547158 0.00765168 1.0 0.28739532 0.28739532 0.02522326 1.0 0.28931905 0.28931905 0.04279484 1.0 0.29124278 0.29124278 0.06036642 1.0 0.29316652 0.29316652 0.07793800 1.0 0.29509025 0.29509025 0.09550958 1.0 0.29701399 0.29701399 0.11308116 1.0 0.29893772 0.29893772 0.13065274 1.0 0.30086145 0.30086145 0.14822432 1.0 0.30278519 0.30278519 0.16579591 1.0 0.30470892 0.30470892 0.18336749 1.0 0.30663266 0.30663266 0.20093907 1.0 0.30855639 0.30855639 0.21851065 1.0 0.31048013 0.31048013 0.23608223 1.0 0.31240386 0.31240386 0.25365381 1.0 0.31432759 0.31432759 0.27122539 1.0 0.31625133 0.31625133 0.28879697 1.0 0.31817506 0.31817506 0.30636855 1.0 0.32009880 0.32009880 0.32394013 1.0 0.32202253 0.32202253 0.34151171 1.0 0.32394627 0.32394627 0.35908329 1.0 0.32587000 0.32587000 0.37665487 1.0 0.32779373 0.32779373 0.39422645 1.0 0.32971747 0.32971747 0.41179803 1.0 0.33164120 0.33164120 0.42936961 1.0 0.33356494 0.33356494 0.44694119 1.0 0.33548867 0.33548867 0.46451278 1.0 0.33548867 0.33548867 0.46451278 1.0 0.32548525 0.32548525 0.47314056 1.0 0.31548184 0.31548184 0.48176834 1.0 0.30547842 0.30547842 0.49039612 1.0 0.29547500 0.29547500 0.49902390 1.0 0.28547158 0.28547158 0.50765168 1.0 0.27546816 0.27546816 0.51627946 1.0 0.26546474 0.26546474 0.52490724 1.0 0.25546133 0.25546133 0.53353502 1.0 0.24545791 0.24545791 0.54216280 1.0 0.23545449 0.23545449 0.55079058 1.0 0.23545449 0.23545449 0.55079058 1.0 0.22306215 0.22306215 0.54811739 1.0 0.21066981 0.21066981 0.54544421 1.0 0.19827747 0.19827747 0.54277102 1.0 0.18588512 0.18588512 0.54009783 1.0 0.17349278 0.17349278 0.53742464 1.0 0.16110044 0.16110044 0.53475145 1.0 0.14870810 0.14870810 0.53207826 1.0 0.13631576 0.13631576 0.52940507 1.0 0.12392342 0.12392342 0.52673189 1.0 0.11153107 0.11153107 0.52405870 1.0 0.09913873 0.09913873 0.52138551 1.0 0.08674639 0.08674639 0.51871232 1.0 0.07435405 0.07435405 0.51603913 1.0 0.06196171 0.06196171 0.51336594 1.0 0.04956937 0.04956937 0.51069275 1.0 0.03717702 0.03717702 0.50801957 1.0 0.02478468 0.02478468 0.50534638 1.0 0.01239234 0.01239234 0.50267319 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03333333 -0.03333333 0.50000000 1.0 0.06666667 -0.06666667 0.50000000 1.0 0.10000000 -0.10000000 0.50000000 1.0 0.13333333 -0.13333333 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.20000000 -0.20000000 0.50000000 1.0 0.23333333 -0.23333333 0.50000000 1.0 0.26666667 -0.26666667 0.50000000 1.0 0.30000000 -0.30000000 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.36666667 -0.36666667 0.50000000 1.0 0.40000000 -0.40000000 0.50000000 1.0 0.43333333 -0.43333333 0.50000000 1.0 0.46666667 -0.46666667 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51265472 -0.48734528 0.50272979 1.0 0.52530944 -0.47469056 0.50545957 1.0 0.53796415 -0.46203585 0.50818936 1.0 0.55061887 -0.44938113 0.51091915 1.0 0.56327359 -0.43672641 0.51364893 1.0 0.57592831 -0.42407169 0.51637872 1.0 0.58858302 -0.41141698 0.51910851 1.0 0.60123774 -0.39876226 0.52183829 1.0 0.61389246 -0.38610754 0.52456808 1.0 0.62654718 -0.37345282 0.52729786 1.0 0.63920189 -0.36079811 0.53002765 1.0 0.65185661 -0.34814339 0.53275744 1.0 0.66451133 -0.33548867 0.53548722 1.0 0.76454551 -0.23545449 0.44920942 1.0 0.76262178 -0.23737822 0.43163784 1.0 0.76069804 -0.23930196 0.41406626 1.0 0.75877431 -0.24122569 0.39649467 1.0 0.75685057 -0.24314943 0.37892309 1.0 0.75492684 -0.24507316 0.36135151 1.0 0.75300310 -0.24699690 0.34377993 1.0 0.75107937 -0.24892063 0.32620835 1.0 0.74915564 -0.25084436 0.30863677 1.0 0.74723190 -0.25276810 0.29106519 1.0 0.74530817 -0.25469183 0.27349361 1.0 0.74338443 -0.25661557 0.25592203 1.0 0.74146070 -0.25853930 0.23835045 1.0 0.73953696 -0.26046304 0.22077887 1.0 0.73761323 -0.26238677 0.20320729 1.0 0.73568950 -0.26431050 0.18563571 1.0 0.73376576 -0.26623424 0.16806413 1.0 0.73184203 -0.26815797 0.15049255 1.0 0.72991829 -0.27008171 0.13292097 1.0 0.72799456 -0.27200544 0.11534938 1.0 0.72607082 -0.27392918 0.09777780 1.0 0.72414709 -0.27585291 0.08020622 1.0 0.72222336 -0.27777664 0.06263464 1.0 0.72029962 -0.27970038 0.04506306 1.0 0.71837589 -0.28162411 0.02749148 1.0 0.71645215 -0.28354785 0.00991990 1.0 0.71452842 -0.28547158 -0.00765168 1.0 0.71452842 -0.28547158 -0.00765168 1.0 0.70261017 -0.29738983 -0.00722659 1.0 0.69069193 -0.30930807 -0.00680149 1.0 0.67877368 -0.32122632 -0.00637640 1.0 0.66685544 -0.33314456 -0.00595131 1.0 0.65493719 -0.34506281 -0.00552621 1.0 0.64301895 -0.35698105 -0.00510112 1.0 0.63110070 -0.36889930 -0.00467603 1.0 0.61918246 -0.38081754 -0.00425093 1.0 0.60726421 -0.39273579 -0.00382584 1.0 0.59534596 -0.40465404 -0.00340075 1.0 0.58342772 -0.41657228 -0.00297565 1.0 0.57150947 -0.42849053 -0.00255056 1.0 0.55959123 -0.44040877 -0.00212547 1.0 0.54767298 -0.45232702 -0.00170037 1.0 0.53575474 -0.46424526 -0.00127528 1.0 0.52383649 -0.47616351 -0.00085019 1.0 0.51191825 -0.48808175 -0.00042509 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.11363636 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15909091 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.20454545 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.29545455 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.34090909 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.47727273 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.48484848 1.0 0.46969697 0.00000000 0.46969697 1.0 0.45454545 0.00000000 0.45454545 1.0 0.43939394 0.00000000 0.43939394 1.0 0.42424242 0.00000000 0.42424242 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39393939 0.00000000 0.39393939 1.0 0.37878788 0.00000000 0.37878788 1.0 0.36363636 0.00000000 0.36363636 1.0 0.34848485 0.00000000 0.34848485 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30303030 0.00000000 0.30303030 1.0 0.28787879 -0.00000000 0.28787879 1.0 0.27272727 0.00000000 0.27272727 1.0 0.25757576 0.00000000 0.25757576 1.0 0.24242424 0.00000000 0.24242424 1.0 0.22727273 -0.00000000 0.22727273 1.0 0.21212121 0.00000000 0.21212121 1.0 0.19696970 0.00000000 0.19696970 1.0 0.18181818 0.00000000 0.18181818 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15151515 -0.00000000 0.15151515 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12121212 -0.00000000 0.12121212 1.0 0.10606061 -0.00000000 0.10606061 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07575758 -0.00000000 0.07575758 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0