! Pwscf input file created with ciftopw.py ! Compound: K2CuF4 &control calculation = 'bands' prefix = 'K2CuF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2469268261218502 celldm(2) = 1.0000000000000000 celldm(3) = 0.8367365453112033 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6499359768703361 nat = 14 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.00918309 0.00918309 0.00000000 1.0 0.01836619 0.01836619 0.00000000 1.0 0.02754928 0.02754928 0.00000000 1.0 0.03673237 0.03673237 0.00000000 1.0 0.04591546 0.04591546 0.00000000 1.0 0.05509856 0.05509856 0.00000000 1.0 0.06428165 0.06428165 0.00000000 1.0 0.07346474 0.07346474 0.00000000 1.0 0.08264783 0.08264783 0.00000000 1.0 0.09183093 0.09183093 0.00000000 1.0 0.10101402 0.10101402 0.00000000 1.0 0.11019711 0.11019711 0.00000000 1.0 0.11938021 0.11938021 0.00000000 1.0 0.12856330 0.12856330 0.00000000 1.0 0.13774639 0.13774639 0.00000000 1.0 0.14692948 0.14692948 0.00000000 1.0 0.15611258 0.15611258 0.00000000 1.0 0.16529567 0.16529567 0.00000000 1.0 0.17447876 0.17447876 0.00000000 1.0 0.18366186 0.18366186 0.00000000 1.0 0.19284495 0.19284495 0.00000000 1.0 0.20202804 0.20202804 0.00000000 1.0 0.21121113 0.21121113 0.00000000 1.0 0.22039423 0.22039423 0.00000000 1.0 0.22957732 0.22957732 0.00000000 1.0 0.23876041 0.23876041 0.00000000 1.0 0.24794350 0.24794350 0.00000000 1.0 0.25712660 0.25712660 0.00000000 1.0 0.26630969 0.26630969 0.00000000 1.0 0.27549278 0.27549278 0.00000000 1.0 0.28467588 0.28467588 0.00000000 1.0 0.29385897 0.29385897 0.00000000 1.0 0.30304206 0.30304206 0.00000000 1.0 0.30304206 0.30304206 0.00000000 1.0 0.28139620 0.31711049 0.00000000 1.0 0.25975034 0.33117891 0.00000000 1.0 0.23810448 0.34524733 0.00000000 1.0 0.21645862 0.35931576 0.00000000 1.0 0.19481275 0.37338418 0.00000000 1.0 0.17316689 0.38745261 0.00000000 1.0 0.15152103 0.40152103 0.00000000 1.0 0.12987517 0.41558945 0.00000000 1.0 0.10822931 0.42965788 0.00000000 1.0 0.08658345 0.44372630 0.00000000 1.0 0.06493758 0.45779473 0.00000000 1.0 0.04329172 0.47186315 0.00000000 1.0 0.02164586 0.48593158 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01851852 1.0 -0.00000000 0.50000000 0.03703704 1.0 -0.00000000 0.50000000 0.05555556 1.0 -0.00000000 0.50000000 0.07407407 1.0 -0.00000000 0.50000000 0.09259259 1.0 -0.00000000 0.50000000 0.11111111 1.0 -0.00000000 0.50000000 0.12962963 1.0 -0.00000000 0.50000000 0.14814815 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18518519 1.0 -0.00000000 0.50000000 0.20370370 1.0 -0.00000000 0.50000000 0.22222222 1.0 -0.00000000 0.50000000 0.24074074 1.0 -0.00000000 0.50000000 0.25925926 1.0 -0.00000000 0.50000000 0.27777778 1.0 -0.00000000 0.50000000 0.29629630 1.0 -0.00000000 0.50000000 0.31481481 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35185185 1.0 -0.00000000 0.50000000 0.37037037 1.0 -0.00000000 0.50000000 0.38888889 1.0 -0.00000000 0.50000000 0.40740741 1.0 -0.00000000 0.50000000 0.42592593 1.0 -0.00000000 0.50000000 0.44444444 1.0 -0.00000000 0.50000000 0.46296296 1.0 -0.00000000 0.50000000 0.48148148 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02164586 0.48593158 0.50000000 1.0 0.04329172 0.47186315 0.50000000 1.0 0.06493758 0.45779473 0.50000000 1.0 0.08658345 0.44372630 0.50000000 1.0 0.10822931 0.42965788 0.50000000 1.0 0.12987517 0.41558945 0.50000000 1.0 0.15152103 0.40152103 0.50000000 1.0 0.17316689 0.38745261 0.50000000 1.0 0.19481275 0.37338418 0.50000000 1.0 0.21645862 0.35931576 0.50000000 1.0 0.23810448 0.34524733 0.50000000 1.0 0.25975034 0.33117891 0.50000000 1.0 0.28139620 0.31711049 0.50000000 1.0 0.30304206 0.30304206 0.50000000 1.0 0.30304206 0.30304206 0.50000000 1.0 0.29385897 0.29385897 0.50000000 1.0 0.28467588 0.28467588 0.50000000 1.0 0.27549278 0.27549278 0.50000000 1.0 0.26630969 0.26630969 0.50000000 1.0 0.25712660 0.25712660 0.50000000 1.0 0.24794350 0.24794350 0.50000000 1.0 0.23876041 0.23876041 0.50000000 1.0 0.22957732 0.22957732 0.50000000 1.0 0.22039423 0.22039423 0.50000000 1.0 0.21121113 0.21121113 0.50000000 1.0 0.20202804 0.20202804 0.50000000 1.0 0.19284495 0.19284495 0.50000000 1.0 0.18366186 0.18366186 0.50000000 1.0 0.17447876 0.17447876 0.50000000 1.0 0.16529567 0.16529567 0.50000000 1.0 0.15611258 0.15611258 0.50000000 1.0 0.14692948 0.14692948 0.50000000 1.0 0.13774639 0.13774639 0.50000000 1.0 0.12856330 0.12856330 0.50000000 1.0 0.11938021 0.11938021 0.50000000 1.0 0.11019711 0.11019711 0.50000000 1.0 0.10101402 0.10101402 0.50000000 1.0 0.09183093 0.09183093 0.50000000 1.0 0.08264783 0.08264783 0.50000000 1.0 0.07346474 0.07346474 0.50000000 1.0 0.06428165 0.06428165 0.50000000 1.0 0.05509856 0.05509856 0.50000000 1.0 0.04591546 0.04591546 0.50000000 1.0 0.03673237 0.03673237 0.50000000 1.0 0.02754928 0.02754928 0.50000000 1.0 0.01836619 0.01836619 0.50000000 1.0 0.00918309 0.00918309 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 0.00000000 0.46296296 1.0 -0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 -0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.35185185 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.25925926 1.0 0.00000000 -0.00000000 0.24074074 1.0 -0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.18518519 1.0 -0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.14814815 1.0 -0.00000000 0.00000000 0.12962963 1.0 0.00000000 -0.00000000 0.11111111 1.0 0.00000000 -0.00000000 0.09259259 1.0 -0.00000000 0.00000000 0.07407407 1.0 0.00000000 -0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.03703704 1.0 0.00000000 -0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49104737 0.50895263 0.00000000 1.0 -0.48209473 0.51790527 0.00000000 1.0 -0.47314210 0.52685790 0.00000000 1.0 -0.46418947 0.53581053 0.00000000 1.0 -0.45523683 0.54476317 0.00000000 1.0 -0.44628420 0.55371580 0.00000000 1.0 -0.43733157 0.56266843 0.00000000 1.0 -0.42837893 0.57162107 0.00000000 1.0 -0.41942630 0.58057370 0.00000000 1.0 -0.41047366 0.58952634 0.00000000 1.0 -0.40152103 0.59847897 0.00000000 1.0 -0.39256840 0.60743160 0.00000000 1.0 -0.38361576 0.61638424 0.00000000 1.0 -0.37466313 0.62533687 0.00000000 1.0 -0.36571050 0.63428950 0.00000000 1.0 -0.35675786 0.64324214 0.00000000 1.0 -0.34780523 0.65219477 0.00000000 1.0 -0.33885260 0.66114740 0.00000000 1.0 -0.32989996 0.67010004 0.00000000 1.0 -0.32094733 0.67905267 0.00000000 1.0 -0.31199470 0.68800530 0.00000000 1.0 -0.30304206 0.69695794 0.00000000 1.0 -0.30304206 0.69695794 0.00000000 1.0 -0.30304206 0.69695794 0.01851852 1.0 -0.30304206 0.69695794 0.03703704 1.0 -0.30304206 0.69695794 0.05555556 1.0 -0.30304206 0.69695794 0.07407407 1.0 -0.30304206 0.69695794 0.09259259 1.0 -0.30304206 0.69695794 0.11111111 1.0 -0.30304206 0.69695794 0.12962963 1.0 -0.30304206 0.69695794 0.14814815 1.0 -0.30304206 0.69695794 0.16666667 1.0 -0.30304206 0.69695794 0.18518519 1.0 -0.30304206 0.69695794 0.20370370 1.0 -0.30304206 0.69695794 0.22222222 1.0 -0.30304206 0.69695794 0.24074074 1.0 -0.30304206 0.69695794 0.25925926 1.0 -0.30304206 0.69695794 0.27777778 1.0 -0.30304206 0.69695794 0.29629630 1.0 -0.30304206 0.69695794 0.31481481 1.0 -0.30304206 0.69695794 0.33333333 1.0 -0.30304206 0.69695794 0.35185185 1.0 -0.30304206 0.69695794 0.37037037 1.0 -0.30304206 0.69695794 0.38888889 1.0 -0.30304206 0.69695794 0.40740741 1.0 -0.30304206 0.69695794 0.42592593 1.0 -0.30304206 0.69695794 0.44444444 1.0 -0.30304206 0.69695794 0.46296296 1.0 -0.30304206 0.69695794 0.48148148 1.0 -0.30304206 0.69695794 0.50000000 1.0 -0.30304206 0.69695794 0.50000000 1.0 -0.31199470 0.68800530 0.50000000 1.0 -0.32094733 0.67905267 0.50000000 1.0 -0.32989996 0.67010004 0.50000000 1.0 -0.33885260 0.66114740 0.50000000 1.0 -0.34780523 0.65219477 0.50000000 1.0 -0.35675786 0.64324214 0.50000000 1.0 -0.36571050 0.63428950 0.50000000 1.0 -0.37466313 0.62533687 0.50000000 1.0 -0.38361576 0.61638424 0.50000000 1.0 -0.39256840 0.60743160 0.50000000 1.0 -0.40152103 0.59847897 0.50000000 1.0 -0.41047366 0.58952634 0.50000000 1.0 -0.41942630 0.58057370 0.50000000 1.0 -0.42837893 0.57162107 0.50000000 1.0 -0.43733157 0.56266843 0.50000000 1.0 -0.44628420 0.55371580 0.50000000 1.0 -0.45523683 0.54476317 0.50000000 1.0 -0.46418947 0.53581053 0.50000000 1.0 -0.47314210 0.52685790 0.50000000 1.0 -0.48209473 0.51790527 0.50000000 1.0 -0.49104737 0.50895263 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48148148 1.0 -0.50000000 0.50000000 0.46296296 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.42592593 1.0 -0.50000000 0.50000000 0.40740741 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.37037037 1.0 -0.50000000 0.50000000 0.35185185 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31481481 1.0 -0.50000000 0.50000000 0.29629630 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.25925926 1.0 -0.50000000 0.50000000 0.24074074 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.20370370 1.0 -0.50000000 0.50000000 0.18518519 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14814815 1.0 -0.50000000 0.50000000 0.12962963 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.09259259 1.0 -0.50000000 0.50000000 0.07407407 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.03703704 1.0 -0.50000000 0.50000000 0.01851852 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0