! Pwscf input file created with ciftopw.py ! Compound: KAgF4 &control calculation = 'bands' prefix = 'KAgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1584681918277155 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6410276241669566 celldm(5) = -0.6410276241669566 celldm(6) = 0.2820552483339135 nat = 12 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01315789 1.0 -0.00000000 -0.00000000 0.02631579 1.0 -0.00000000 0.00000000 0.03947368 1.0 -0.00000000 -0.00000000 0.05263158 1.0 -0.00000000 -0.00000000 0.06578947 1.0 -0.00000000 0.00000000 0.07894737 1.0 -0.00000000 -0.00000000 0.09210526 1.0 -0.00000000 -0.00000000 0.10526316 1.0 -0.00000000 -0.00000000 0.11842105 1.0 -0.00000000 -0.00000000 0.13157895 1.0 -0.00000000 -0.00000000 0.14473684 1.0 -0.00000000 0.00000000 0.15789474 1.0 -0.00000000 -0.00000000 0.17105263 1.0 -0.00000000 -0.00000000 0.18421053 1.0 -0.00000000 0.00000000 0.19736842 1.0 -0.00000000 -0.00000000 0.21052632 1.0 -0.00000000 -0.00000000 0.22368421 1.0 -0.00000000 -0.00000000 0.23684211 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26315789 1.0 -0.00000000 0.00000000 0.27631579 1.0 -0.00000000 -0.00000000 0.28947368 1.0 -0.00000000 -0.00000000 0.30263158 1.0 -0.00000000 0.00000000 0.31578947 1.0 -0.00000000 -0.00000000 0.32894737 1.0 -0.00000000 -0.00000000 0.34210526 1.0 -0.00000000 0.00000000 0.35526316 1.0 -0.00000000 -0.00000000 0.36842105 1.0 -0.00000000 -0.00000000 0.38157895 1.0 -0.00000000 0.00000000 0.39473684 1.0 -0.00000000 -0.00000000 0.40789474 1.0 -0.00000000 -0.00000000 0.42105263 1.0 -0.00000000 0.00000000 0.43421053 1.0 -0.00000000 -0.00000000 0.44736842 1.0 -0.00000000 -0.00000000 0.46052632 1.0 -0.00000000 -0.00000000 0.47368421 1.0 -0.00000000 -0.00000000 0.48684211 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01272716 0.01272716 0.50000000 1.0 -0.02545433 0.02545433 0.50000000 1.0 -0.03818149 0.03818149 0.50000000 1.0 -0.05090865 0.05090865 0.50000000 1.0 -0.06363582 0.06363582 0.50000000 1.0 -0.07636298 0.07636298 0.50000000 1.0 -0.08909014 0.08909014 0.50000000 1.0 -0.10181730 0.10181730 0.50000000 1.0 -0.11454447 0.11454447 0.50000000 1.0 -0.12727163 0.12727163 0.50000000 1.0 -0.13999879 0.13999879 0.50000000 1.0 -0.13999879 0.13999879 0.50000000 1.0 -0.14899882 0.14899882 0.49099997 1.0 -0.15799885 0.15799885 0.48199994 1.0 -0.16699888 0.16699888 0.47299991 1.0 -0.17599891 0.17599891 0.46399988 1.0 -0.18499894 0.18499894 0.45499985 1.0 -0.19399897 0.19399897 0.44599982 1.0 -0.20299900 0.20299900 0.43699979 1.0 -0.21199903 0.21199903 0.42799976 1.0 -0.22099906 0.22099906 0.41899973 1.0 -0.22999910 0.22999910 0.40999970 1.0 -0.23899913 0.23899913 0.40099967 1.0 -0.24799916 0.24799916 0.39199964 1.0 -0.25699919 0.25699919 0.38299961 1.0 -0.26599922 0.26599922 0.37399958 1.0 -0.27499925 0.27499925 0.36499955 1.0 -0.28399928 0.28399928 0.35599952 1.0 -0.29299931 0.29299931 0.34699949 1.0 -0.30199934 0.30199934 0.33799946 1.0 -0.31099937 0.31099937 0.32899943 1.0 -0.31999940 0.31999940 0.31999940 1.0 -0.31999940 0.31999940 0.31999940 1.0 -0.31085656 0.31085656 0.31085656 1.0 -0.30171372 0.30171372 0.30171372 1.0 -0.29257088 0.29257088 0.29257088 1.0 -0.28342804 0.28342804 0.28342804 1.0 -0.27428520 0.27428520 0.27428520 1.0 -0.26514236 0.26514236 0.26514236 1.0 -0.25599952 0.25599952 0.25599952 1.0 -0.24685668 0.24685668 0.24685668 1.0 -0.23771384 0.23771384 0.23771384 1.0 -0.22857100 0.22857100 0.22857100 1.0 -0.21942816 0.21942816 0.21942816 1.0 -0.21028532 0.21028532 0.21028532 1.0 -0.20114248 0.20114248 0.20114248 1.0 -0.19199964 0.19199964 0.19199964 1.0 -0.18285680 0.18285680 0.18285680 1.0 -0.17371396 0.17371396 0.17371396 1.0 -0.16457112 0.16457112 0.16457112 1.0 -0.15542828 0.15542828 0.15542828 1.0 -0.14628544 0.14628544 0.14628544 1.0 -0.13714260 0.13714260 0.13714260 1.0 -0.12799976 0.12799976 0.12799976 1.0 -0.11885692 0.11885692 0.11885692 1.0 -0.10971408 0.10971408 0.10971408 1.0 -0.10057124 0.10057124 0.10057124 1.0 -0.09142840 0.09142840 0.09142840 1.0 -0.08228556 0.08228556 0.08228556 1.0 -0.07314272 0.07314272 0.07314272 1.0 -0.06399988 0.06399988 0.06399988 1.0 -0.05485704 0.05485704 0.05485704 1.0 -0.04571420 0.04571420 0.04571420 1.0 -0.03657136 0.03657136 0.03657136 1.0 -0.02742852 0.02742852 0.02742852 1.0 -0.01828568 0.01828568 0.01828568 1.0 -0.00914284 0.00914284 0.00914284 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49099997 0.50900003 -0.49099997 1.0 0.48199994 0.51800006 -0.48199994 1.0 0.47299991 0.52700009 -0.47299991 1.0 0.46399988 0.53600012 -0.46399988 1.0 0.45499985 0.54500015 -0.45499985 1.0 0.44599982 0.55400018 -0.44599982 1.0 0.43699979 0.56300021 -0.43699979 1.0 0.42799976 0.57200024 -0.42799976 1.0 0.41899973 0.58100027 -0.41899973 1.0 0.40999970 0.59000030 -0.40999970 1.0 0.40099967 0.59900033 -0.40099967 1.0 0.39199964 0.60800036 -0.39199964 1.0 0.38299961 0.61700039 -0.38299961 1.0 0.37399958 0.62600042 -0.37399958 1.0 0.36499955 0.63500045 -0.36499955 1.0 0.35599952 0.64400048 -0.35599952 1.0 0.34699949 0.65300051 -0.34699949 1.0 0.33799946 0.66200054 -0.33799946 1.0 0.32899943 0.67100057 -0.32899943 1.0 0.31999940 0.68000060 -0.31999940 1.0 0.31999940 0.68000060 -0.31999940 1.0 0.29999943 0.66875057 -0.29999943 1.0 0.27999947 0.65750053 -0.27999947 1.0 0.25999951 0.64625049 -0.25999951 1.0 0.23999955 0.63500045 -0.23999955 1.0 0.21999959 0.62375041 -0.21999959 1.0 0.19999962 0.61250038 -0.19999962 1.0 0.17999966 0.60125034 -0.17999966 1.0 0.15999970 0.59000030 -0.15999970 1.0 0.13999974 0.57875026 -0.13999974 1.0 0.11999977 0.56750023 -0.11999977 1.0 0.09999981 0.55625019 -0.09999981 1.0 0.07999985 0.54500015 -0.07999985 1.0 0.05999989 0.53375011 -0.05999989 1.0 0.03999992 0.52250008 -0.03999992 1.0 0.01999996 0.51125004 -0.01999996 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00925926 0.49074074 0.00925926 1.0 0.01851852 0.48148148 0.01851852 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03703704 0.46296296 0.03703704 1.0 0.04629630 0.45370370 0.04629630 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06481481 0.43518519 0.06481481 1.0 0.07407407 0.42592593 0.07407407 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09259259 0.40740741 0.09259259 1.0 0.10185185 0.39814815 0.10185185 1.0 0.11111111 0.38888889 0.11111111 1.0 0.12037037 0.37962963 0.12037037 1.0 0.12962963 0.37037037 0.12962963 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14814815 0.35185185 0.14814815 1.0 0.15740741 0.34259259 0.15740741 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17592593 0.32407407 0.17592593 1.0 0.18518519 0.31481481 0.18518519 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20370370 0.29629630 0.20370370 1.0 0.21296296 0.28703704 0.21296296 1.0 0.22222222 0.27777778 0.22222222 1.0 0.23148148 0.26851852 0.23148148 1.0 0.24074074 0.25925926 0.24074074 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.22833340 1.0 0.27777778 0.27777778 0.20666680 1.0 0.29166667 0.29166667 0.18500020 1.0 0.30555556 0.30555556 0.16333360 1.0 0.31944444 0.31944444 0.14166700 1.0 0.33333333 0.33333333 0.12000040 1.0 0.34722222 0.34722222 0.09833380 1.0 0.36111111 0.36111111 0.07666720 1.0 0.37500000 0.37500000 0.05500060 1.0 0.38888889 0.38888889 0.03333400 1.0 0.40277778 0.40277778 0.01166740 1.0 0.41666667 0.41666667 -0.00999920 1.0 0.43055556 0.43055556 -0.03166580 1.0 0.44444444 0.44444444 -0.05333239 1.0 0.45833333 0.45833333 -0.07499899 1.0 0.47222222 0.47222222 -0.09666559 1.0 0.48611111 0.48611111 -0.11833219 1.0 0.50000000 0.50000000 -0.13999879 1.0 0.50000000 0.50000000 -0.13999879 1.0 0.50000000 0.50000000 -0.15285598 1.0 0.50000000 0.50000000 -0.16571317 1.0 0.50000000 0.50000000 -0.17857035 1.0 0.50000000 0.50000000 -0.19142754 1.0 0.50000000 0.50000000 -0.20428472 1.0 0.50000000 0.50000000 -0.21714191 1.0 0.50000000 0.50000000 -0.22999910 1.0 0.50000000 0.50000000 -0.24285628 1.0 0.50000000 0.50000000 -0.25571347 1.0 0.50000000 0.50000000 -0.26857065 1.0 0.50000000 0.50000000 -0.28142784 1.0 0.50000000 0.50000000 -0.29428502 1.0 0.50000000 0.50000000 -0.30714221 1.0 0.50000000 0.50000000 -0.31999940 1.0 0.50000000 0.50000000 -0.33285658 1.0 0.50000000 0.50000000 -0.34571377 1.0 0.50000000 0.50000000 -0.35857095 1.0 0.50000000 0.50000000 -0.37142814 1.0 0.50000000 0.50000000 -0.38428533 1.0 0.50000000 0.50000000 -0.39714251 1.0 0.50000000 0.50000000 -0.40999970 1.0 0.50000000 0.50000000 -0.42285688 1.0 0.50000000 0.50000000 -0.43571407 1.0 0.50000000 0.50000000 -0.44857126 1.0 0.50000000 0.50000000 -0.46142844 1.0 0.50000000 0.50000000 -0.47428563 1.0 0.50000000 0.50000000 -0.48714281 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0