! Pwscf input file created with ciftopw.py ! Compound: KCr3S5 &control calculation = 'bands' prefix = 'KCr3S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4014512192084752 celldm(2) = 1.0000000000000000 celldm(3) = 1.2343866859842725 celldm(4) = 0.5358226091541572 celldm(5) = 0.5358226091541572 celldm(6) = 0.9357734815733892 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.07500000 0.07500000 -0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.15000000 0.15000000 -0.00000000 1.0 0.17500000 0.17500000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.27500000 0.27500000 0.00000000 1.0 0.30000000 0.30000000 -0.00000000 1.0 0.32500000 0.32500000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.37500000 0.37500000 -0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.42500000 0.42500000 -0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51628454 0.51628454 0.03751506 1.0 0.53256908 0.53256908 0.07503013 1.0 0.54885362 0.54885362 0.11254519 1.0 0.56513816 0.56513816 0.15006025 1.0 0.58142270 0.58142270 0.18757531 1.0 0.59770724 0.59770724 0.22509038 1.0 0.59770724 0.59770724 0.22509038 1.0 0.58956497 0.58956497 0.24799951 1.0 0.58142270 0.58142270 0.27090865 1.0 0.57328043 0.57328043 0.29381778 1.0 0.56513816 0.56513816 0.31672692 1.0 0.55699589 0.55699589 0.33963605 1.0 0.54885362 0.54885362 0.36254519 1.0 0.54071135 0.54071135 0.38545432 1.0 0.53256908 0.53256908 0.40836346 1.0 0.52442681 0.52442681 0.43127259 1.0 0.51628454 0.51628454 0.45418173 1.0 0.50814227 0.50814227 0.47709086 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50552101 0.49447899 0.50000000 1.0 0.51104201 0.48895799 0.50000000 1.0 0.51656302 0.48343698 0.50000000 1.0 0.52208402 0.47791598 0.50000000 1.0 0.52760503 0.47239497 0.50000000 1.0 0.53312603 0.46687397 0.50000000 1.0 0.53864704 0.46135296 0.50000000 1.0 0.54416804 0.45583196 0.50000000 1.0 0.54968905 0.45031095 0.50000000 1.0 0.55521005 0.44478995 0.50000000 1.0 0.56073106 0.43926894 0.50000000 1.0 0.56625206 0.43374794 0.50000000 1.0 0.57177307 0.42822693 0.50000000 1.0 0.57729407 0.42270593 0.50000000 1.0 0.58281508 0.41718492 0.50000000 1.0 0.58833608 0.41166392 0.50000000 1.0 0.59385709 0.40614291 0.50000000 1.0 0.59937810 0.40062190 0.50000000 1.0 0.60489910 0.39510090 0.50000000 1.0 0.61042011 0.38957989 0.50000000 1.0 0.61594111 0.38405889 0.50000000 1.0 0.62146212 0.37853788 0.50000000 1.0 0.62698312 0.37301688 0.50000000 1.0 0.63250413 0.36749587 0.50000000 1.0 0.63802513 0.36197487 0.50000000 1.0 0.64354614 0.35645386 0.50000000 1.0 0.64906714 0.35093286 0.50000000 1.0 0.65458815 0.34541185 0.50000000 1.0 0.66010915 0.33989085 0.50000000 1.0 0.66563016 0.33436984 0.50000000 1.0 0.67115116 0.32884884 0.50000000 1.0 0.67667217 0.32332783 0.50000000 1.0 0.68219317 0.31780683 0.50000000 1.0 0.68771418 0.31228582 0.50000000 1.0 0.69323518 0.30676482 0.50000000 1.0 0.69875619 0.30124381 0.50000000 1.0 0.70427720 0.29572280 0.50000000 1.0 0.70979820 0.29020180 0.50000000 1.0 0.71531921 0.28468079 0.50000000 1.0 0.72084021 0.27915979 0.50000000 1.0 0.72636122 0.27363878 0.50000000 1.0 0.73188222 0.26811778 0.50000000 1.0 0.73740323 0.26259677 0.50000000 1.0 0.74292423 0.25707577 0.50000000 1.0 0.74844524 0.25155476 0.50000000 1.0 0.25155476 -0.25155476 0.50000000 1.0 0.24608618 -0.24608618 0.50000000 1.0 0.24061760 -0.24061760 0.50000000 1.0 0.23514902 -0.23514902 0.50000000 1.0 0.22968044 -0.22968044 0.50000000 1.0 0.22421185 -0.22421185 0.50000000 1.0 0.21874327 -0.21874327 0.50000000 1.0 0.21327469 -0.21327469 0.50000000 1.0 0.20780611 -0.20780611 0.50000000 1.0 0.20233753 -0.20233753 0.50000000 1.0 0.19686894 -0.19686894 0.50000000 1.0 0.19140036 -0.19140036 0.50000000 1.0 0.18593178 -0.18593178 0.50000000 1.0 0.18046320 -0.18046320 0.50000000 1.0 0.17499462 -0.17499462 0.50000000 1.0 0.16952604 -0.16952604 0.50000000 1.0 0.16405745 -0.16405745 0.50000000 1.0 0.15858887 -0.15858887 0.50000000 1.0 0.15312029 -0.15312029 0.50000000 1.0 0.14765171 -0.14765171 0.50000000 1.0 0.14218313 -0.14218313 0.50000000 1.0 0.13671454 -0.13671454 0.50000000 1.0 0.13124596 -0.13124596 0.50000000 1.0 0.12577738 -0.12577738 0.50000000 1.0 0.12030880 -0.12030880 0.50000000 1.0 0.11484022 -0.11484022 0.50000000 1.0 0.10937164 -0.10937164 0.50000000 1.0 0.10390305 -0.10390305 0.50000000 1.0 0.09843447 -0.09843447 0.50000000 1.0 0.09296589 -0.09296589 0.50000000 1.0 0.08749731 -0.08749731 0.50000000 1.0 0.08202873 -0.08202873 0.50000000 1.0 0.07656015 -0.07656015 0.50000000 1.0 0.07109156 -0.07109156 0.50000000 1.0 0.06562298 -0.06562298 0.50000000 1.0 0.06015440 -0.06015440 0.50000000 1.0 0.05468582 -0.05468582 0.50000000 1.0 0.04921724 -0.04921724 0.50000000 1.0 0.04374865 -0.04374865 0.50000000 1.0 0.03828007 -0.03828007 0.50000000 1.0 0.03281149 -0.03281149 0.50000000 1.0 0.02734291 -0.02734291 0.50000000 1.0 0.02187433 -0.02187433 0.50000000 1.0 0.01640575 -0.01640575 0.50000000 1.0 0.01093716 -0.01093716 0.50000000 1.0 0.00546858 -0.00546858 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02873520 0.02873520 0.51963640 1.0 0.05747039 0.05747039 0.53927280 1.0 0.08620559 0.08620559 0.55890920 1.0 0.11494079 0.11494079 0.57854561 1.0 0.14367599 0.14367599 0.59818201 1.0 0.17241118 0.17241118 0.61781841 1.0 0.20114638 0.20114638 0.63745481 1.0 0.22988158 0.22988158 0.65709121 1.0 0.25861678 0.25861678 0.67672761 1.0 0.28735197 0.28735197 0.69636402 1.0 0.31608717 0.31608717 0.71600042 1.0 0.34482237 0.34482237 0.73563682 1.0 0.37355757 0.37355757 0.75527322 1.0 0.40229276 0.40229276 0.77490962 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50553970 0.49446030 0.00000000 1.0 0.51107940 0.48892060 0.00000000 1.0 0.51661911 0.48338089 0.00000000 1.0 0.52215881 0.47784119 0.00000000 1.0 0.52769851 0.47230149 0.00000000 1.0 0.53323821 0.46676179 0.00000000 1.0 0.53877792 0.46122208 0.00000000 1.0 0.54431762 0.45568238 0.00000000 1.0 0.54985732 0.45014268 0.00000000 1.0 0.55539702 0.44460298 0.00000000 1.0 0.56093672 0.43906328 0.00000000 1.0 0.56647643 0.43352357 0.00000000 1.0 0.57201613 0.42798387 0.00000000 1.0 0.57755583 0.42244417 0.00000000 1.0 0.58309553 0.41690447 0.00000000 1.0 0.58863524 0.41136476 0.00000000 1.0 0.59417494 0.40582506 0.00000000 1.0 0.59971464 0.40028536 0.00000000 1.0 0.60525434 0.39474566 0.00000000 1.0 0.61079405 0.38920595 0.00000000 1.0 0.61633375 0.38366625 0.00000000 1.0 0.62187345 0.37812655 0.00000000 1.0 0.62741315 0.37258685 0.00000000 1.0 0.63295285 0.36704715 0.00000000 1.0 0.63849256 0.36150744 0.00000000 1.0 0.64403226 0.35596774 0.00000000 1.0 0.64957196 0.35042804 0.00000000 1.0 0.65511166 0.34488834 0.00000000 1.0 0.66065137 0.33934863 0.00000000 1.0 0.66619107 0.33380893 0.00000000 1.0 0.67173077 0.32826923 0.00000000 1.0 0.67727047 0.32272953 0.00000000 1.0 0.68281017 0.31718983 0.00000000 1.0 0.68834988 0.31165012 0.00000000 1.0 0.69388958 0.30611042 0.00000000 1.0 0.69942928 0.30057072 0.00000000 1.0 0.70496898 0.29503102 0.00000000 1.0 0.71050869 0.28949131 0.00000000 1.0 0.71604839 0.28395161 0.00000000 1.0 0.72158809 0.27841191 0.00000000 1.0 0.72712779 0.27287221 0.00000000 1.0 0.73266749 0.26733251 0.00000000 1.0 0.73820720 0.26179280 0.00000000 1.0 0.26179280 -0.26179280 0.00000000 1.0 0.25633879 -0.25633879 0.00000000 1.0 0.25088477 -0.25088477 0.00000000 1.0 0.24543075 -0.24543075 0.00000000 1.0 0.23997674 -0.23997674 0.00000000 1.0 0.23452272 -0.23452272 0.00000000 1.0 0.22906870 -0.22906870 0.00000000 1.0 0.22361469 -0.22361469 0.00000000 1.0 0.21816067 -0.21816067 0.00000000 1.0 0.21270665 -0.21270665 0.00000000 1.0 0.20725264 -0.20725264 0.00000000 1.0 0.20179862 -0.20179862 0.00000000 1.0 0.19634460 -0.19634460 0.00000000 1.0 0.19089059 -0.19089059 0.00000000 1.0 0.18543657 -0.18543657 0.00000000 1.0 0.17998255 -0.17998255 0.00000000 1.0 0.17452854 -0.17452854 0.00000000 1.0 0.16907452 -0.16907452 0.00000000 1.0 0.16362050 -0.16362050 0.00000000 1.0 0.15816649 -0.15816649 0.00000000 1.0 0.15271247 -0.15271247 0.00000000 1.0 0.14725845 -0.14725845 0.00000000 1.0 0.14180444 -0.14180444 0.00000000 1.0 0.13635042 -0.13635042 0.00000000 1.0 0.13089640 -0.13089640 0.00000000 1.0 0.12544238 -0.12544238 0.00000000 1.0 0.11998837 -0.11998837 0.00000000 1.0 0.11453435 -0.11453435 0.00000000 1.0 0.10908033 -0.10908033 0.00000000 1.0 0.10362632 -0.10362632 0.00000000 1.0 0.09817230 -0.09817230 0.00000000 1.0 0.09271828 -0.09271828 0.00000000 1.0 0.08726427 -0.08726427 0.00000000 1.0 0.08181025 -0.08181025 0.00000000 1.0 0.07635623 -0.07635623 0.00000000 1.0 0.07090222 -0.07090222 0.00000000 1.0 0.06544820 -0.06544820 0.00000000 1.0 0.05999418 -0.05999418 0.00000000 1.0 0.05454017 -0.05454017 0.00000000 1.0 0.04908615 -0.04908615 0.00000000 1.0 0.04363213 -0.04363213 0.00000000 1.0 0.03817812 -0.03817812 0.00000000 1.0 0.03272410 -0.03272410 0.00000000 1.0 0.02727008 -0.02727008 0.00000000 1.0 0.02181607 -0.02181607 0.00000000 1.0 0.01636205 -0.01636205 0.00000000 1.0 0.01090803 -0.01090803 0.00000000 1.0 0.00545402 -0.00545402 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 0.07446809 0.00000000 0.00000000 1.0 0.08510638 0.00000000 0.00000000 1.0 0.09574468 0.00000000 0.00000000 1.0 0.10638298 0.00000000 0.00000000 1.0 0.11702128 0.00000000 0.00000000 1.0 0.12765957 0.00000000 0.00000000 1.0 0.13829787 0.00000000 0.00000000 1.0 0.14893617 0.00000000 0.00000000 1.0 0.15957447 0.00000000 0.00000000 1.0 0.17021277 0.00000000 0.00000000 1.0 0.18085106 0.00000000 0.00000000 1.0 0.19148936 0.00000000 0.00000000 1.0 0.20212766 0.00000000 0.00000000 1.0 0.21276596 0.00000000 0.00000000 1.0 0.22340426 0.00000000 -0.00000000 1.0 0.23404255 0.00000000 0.00000000 1.0 0.24468085 0.00000000 0.00000000 1.0 0.25531915 0.00000000 0.00000000 1.0 0.26595745 0.00000000 -0.00000000 1.0 0.27659574 0.00000000 0.00000000 1.0 0.28723404 0.00000000 0.00000000 1.0 0.29787234 0.00000000 0.00000000 1.0 0.30851064 0.00000000 -0.00000000 1.0 0.31914894 0.00000000 0.00000000 1.0 0.32978723 0.00000000 -0.00000000 1.0 0.34042553 0.00000000 0.00000000 1.0 0.35106383 0.00000000 0.00000000 1.0 0.36170213 0.00000000 0.00000000 1.0 0.37234043 0.00000000 0.00000000 1.0 0.38297872 0.00000000 0.00000000 1.0 0.39361702 0.00000000 0.00000000 1.0 0.40425532 0.00000000 0.00000000 1.0 0.41489362 0.00000000 0.00000000 1.0 0.42553191 0.00000000 0.00000000 1.0 0.43617021 0.00000000 -0.00000000 1.0 0.44680851 0.00000000 -0.00000000 1.0 0.45744681 0.00000000 0.00000000 1.0 0.46808511 0.00000000 0.00000000 1.0 0.47872340 0.00000000 0.00000000 1.0 0.48936170 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48936170 0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 0.00000000 0.39361702 1.0 0.38297872 0.00000000 0.38297872 1.0 0.37234043 0.00000000 0.37234043 1.0 0.36170213 0.00000000 0.36170213 1.0 0.35106383 0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 0.00000000 0.32978723 1.0 0.31914894 0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 0.00000000 0.20212766 1.0 0.19148936 0.00000000 0.19148936 1.0 0.18085106 0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 0.00000000 0.13829787 1.0 0.12765957 -0.00000000 0.12765957 1.0 0.11702128 -0.00000000 0.11702128 1.0 0.10638298 0.00000000 0.10638298 1.0 0.09574468 -0.00000000 0.09574468 1.0 0.08510638 0.00000000 0.08510638 1.0 0.07446809 0.00000000 0.07446809 1.0 0.06382979 0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 0.00000000 0.04255319 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.02127660 0.00000000 0.02127660 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0