! Pwscf input file created with ciftopw.py ! Compound: KClO2 &control calculation = 'bands' prefix = 'KClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5541196485649991 celldm(2) = 0.8320501342882723 celldm(3) = 1.2619039104642449 celldm(4) = 0.3216397523738028 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.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 258 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01464736 0.50714506 1.0 0.00000000 0.02929471 0.51429011 1.0 0.00000000 0.04394207 0.52143517 1.0 0.00000000 0.05858942 0.52858023 1.0 0.00000000 0.07323678 0.53572529 1.0 0.00000000 0.08788413 0.54287034 1.0 0.00000000 0.10253149 0.55001540 1.0 0.00000000 0.11717884 0.55716046 1.0 0.00000000 0.13182620 0.56430552 1.0 0.00000000 0.14647355 0.57145057 1.0 0.00000000 0.16112091 0.57859563 1.0 0.00000000 0.17576826 0.58574069 1.0 0.00000000 0.19041562 0.59288575 1.0 0.00000000 0.20506297 0.60003080 1.0 0.00000000 0.21971033 0.60717586 1.0 0.00000000 0.23435769 0.61432092 1.0 0.00000000 0.24900504 0.62146598 1.0 0.00000000 0.26365240 0.62861103 1.0 0.00000000 0.27829975 0.63575609 1.0 0.00000000 0.29294711 0.64290115 1.0 0.00000000 0.30759446 0.65004621 1.0 0.00000000 0.32224182 0.65719126 1.0 0.00000000 0.33688917 0.66433632 1.0 0.00000000 0.35153653 0.67148138 1.0 0.00000000 0.36618388 0.67862644 1.0 0.00000000 0.38083124 0.68577149 1.0 0.00000000 0.39547859 0.69291655 1.0 0.00000000 0.41012595 0.70006161 1.0 0.00000000 0.42477331 0.70720667 1.0 0.00000000 0.43942066 0.71435172 1.0 0.00000000 0.43942066 0.71435172 1.0 0.00000000 0.44408061 0.69786313 1.0 0.00000000 0.44874056 0.68137454 1.0 0.00000000 0.45340051 0.66488594 1.0 0.00000000 0.45806046 0.64839735 1.0 0.00000000 0.46272041 0.63190875 1.0 0.00000000 0.46738036 0.61542016 1.0 0.00000000 0.47204030 0.59893157 1.0 0.00000000 0.47670025 0.58244297 1.0 0.00000000 0.48136020 0.56595438 1.0 0.00000000 0.48602015 0.54946578 1.0 0.00000000 0.49068010 0.53297719 1.0 0.00000000 0.49534005 0.51648859 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50465995 0.48351141 1.0 0.50000000 0.50931990 0.46702281 1.0 0.50000000 0.51397985 0.45053422 1.0 0.50000000 0.51863980 0.43404562 1.0 0.50000000 0.52329975 0.41755703 1.0 0.50000000 0.52795970 0.40106843 1.0 0.50000000 0.53261964 0.38457984 1.0 0.50000000 0.53727959 0.36809125 1.0 0.50000000 0.54193954 0.35160265 1.0 0.50000000 0.54659949 0.33511406 1.0 0.50000000 0.55125944 0.31862546 1.0 0.50000000 0.55591939 0.30213687 1.0 0.50000000 0.56057934 0.28564828 1.0 0.50000000 0.56057934 0.28564828 1.0 0.50000000 0.55591939 0.26367533 1.0 0.50000000 0.55125944 0.24170239 1.0 0.50000000 0.54659949 0.21972944 1.0 0.50000000 0.54193954 0.19775650 1.0 0.50000000 0.53727959 0.17578355 1.0 0.50000000 0.53261964 0.15381061 1.0 0.50000000 0.52795970 0.13183767 1.0 0.50000000 0.52329975 0.10986472 1.0 0.50000000 0.51863980 0.08789178 1.0 0.50000000 0.51397985 0.06591883 1.0 0.50000000 0.50931990 0.04394589 1.0 0.50000000 0.50465995 0.02197294 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50465995 0.02197294 1.0 0.00000000 0.50931990 0.04394589 1.0 0.00000000 0.51397985 0.06591883 1.0 0.00000000 0.51863980 0.08789178 1.0 0.00000000 0.52329975 0.10986472 1.0 0.00000000 0.52795970 0.13183767 1.0 0.00000000 0.53261964 0.15381061 1.0 0.00000000 0.53727959 0.17578355 1.0 0.00000000 0.54193954 0.19775650 1.0 0.00000000 0.54659949 0.21972944 1.0 0.00000000 0.55125944 0.24170239 1.0 0.00000000 0.55591939 0.26367533 1.0 0.00000000 0.56057934 0.28564828 1.0 0.50000000 0.43942066 0.71435172 1.0 0.50000000 0.42477331 0.70720667 1.0 0.50000000 0.41012595 0.70006161 1.0 0.50000000 0.39547859 0.69291655 1.0 0.50000000 0.38083124 0.68577149 1.0 0.50000000 0.36618388 0.67862644 1.0 0.50000000 0.35153653 0.67148138 1.0 0.50000000 0.33688917 0.66433632 1.0 0.50000000 0.32224182 0.65719126 1.0 0.50000000 0.30759446 0.65004621 1.0 0.50000000 0.29294711 0.64290115 1.0 0.50000000 0.27829975 0.63575609 1.0 0.50000000 0.26365240 0.62861103 1.0 0.50000000 0.24900504 0.62146598 1.0 0.50000000 0.23435769 0.61432092 1.0 0.50000000 0.21971033 0.60717586 1.0 0.50000000 0.20506297 0.60003080 1.0 0.50000000 0.19041562 0.59288575 1.0 0.50000000 0.17576826 0.58574069 1.0 0.50000000 0.16112091 0.57859563 1.0 0.50000000 0.14647355 0.57145057 1.0 0.50000000 0.13182620 0.56430552 1.0 0.50000000 0.11717884 0.55716046 1.0 0.50000000 0.10253149 0.55001540 1.0 0.50000000 0.08788413 0.54287034 1.0 0.50000000 0.07323678 0.53572529 1.0 0.50000000 0.05858942 0.52858023 1.0 0.50000000 0.04394207 0.52143517 1.0 0.50000000 0.02929471 0.51429011 1.0 0.50000000 0.01464736 0.50714506 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47916667 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.39583333 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35416667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27083333 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22916667 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14583333 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10416667 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02083333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0