! Pwscf input file created with ciftopw.py ! Compound: KFe2S3 &control calculation = 'bands' prefix = 'KFe2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4203977226650775 celldm(2) = 1.0000000000000002 celldm(3) = 0.7603739137601017 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1952027480847919 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.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 300 0.00000000 0.00000000 0.00000000 1.0 0.01394464 0.01394464 0.00000000 1.0 0.02788927 0.02788927 0.00000000 1.0 0.04183391 0.04183391 0.00000000 1.0 0.05577854 0.05577854 0.00000000 1.0 0.06972318 0.06972318 0.00000000 1.0 0.08366781 0.08366781 0.00000000 1.0 0.09761245 0.09761245 0.00000000 1.0 0.11155708 0.11155708 0.00000000 1.0 0.12550172 0.12550172 0.00000000 1.0 0.13944635 0.13944635 0.00000000 1.0 0.15339099 0.15339099 0.00000000 1.0 0.16733563 0.16733563 0.00000000 1.0 0.18128026 0.18128026 0.00000000 1.0 0.19522490 0.19522490 0.00000000 1.0 0.20916953 0.20916953 0.00000000 1.0 0.22311417 0.22311417 0.00000000 1.0 0.23705880 0.23705880 0.00000000 1.0 0.25100344 0.25100344 0.00000000 1.0 0.26494807 0.26494807 0.00000000 1.0 0.27889271 0.27889271 0.00000000 1.0 0.29283735 0.29283735 0.00000000 1.0 0.30678198 0.30678198 0.00000000 1.0 0.32072662 0.32072662 0.00000000 1.0 0.33467125 0.33467125 0.00000000 1.0 0.34861589 0.34861589 0.00000000 1.0 0.36256052 0.36256052 0.00000000 1.0 0.37650516 0.37650516 0.00000000 1.0 0.39044979 0.39044979 0.00000000 1.0 0.40439443 0.40439443 0.00000000 1.0 0.41833906 0.41833906 0.00000000 1.0 0.41833906 0.41833906 0.00000000 1.0 0.39632122 0.42263701 0.00000000 1.0 0.37430337 0.42693495 0.00000000 1.0 0.35228553 0.43123290 0.00000000 1.0 0.33026768 0.43553084 0.00000000 1.0 0.30824984 0.43982878 0.00000000 1.0 0.28623199 0.44412673 0.00000000 1.0 0.26421415 0.44842467 0.00000000 1.0 0.24219630 0.45272262 0.00000000 1.0 0.22017846 0.45702056 0.00000000 1.0 0.19816061 0.46131850 0.00000000 1.0 0.17614276 0.46561645 0.00000000 1.0 0.15412492 0.46991439 0.00000000 1.0 0.13210707 0.47421234 0.00000000 1.0 0.11008923 0.47851028 0.00000000 1.0 0.08807138 0.48280822 0.00000000 1.0 0.06605354 0.48710617 0.00000000 1.0 0.04403569 0.49140411 0.00000000 1.0 0.02201785 0.49570206 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01666667 1.0 0.00000000 0.50000000 0.03333333 1.0 0.00000000 0.50000000 0.05000000 1.0 0.00000000 0.50000000 0.06666667 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.11666667 1.0 0.00000000 0.50000000 0.13333333 1.0 0.00000000 0.50000000 0.15000000 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18333333 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.21666667 1.0 0.00000000 0.50000000 0.23333333 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26666667 1.0 0.00000000 0.50000000 0.28333333 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.31666667 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.38333333 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43333333 1.0 0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.46666667 1.0 0.00000000 0.50000000 0.48333333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02201785 0.49570206 0.50000000 1.0 0.04403569 0.49140411 0.50000000 1.0 0.06605354 0.48710617 0.50000000 1.0 0.08807138 0.48280822 0.50000000 1.0 0.11008923 0.47851028 0.50000000 1.0 0.13210707 0.47421234 0.50000000 1.0 0.15412492 0.46991439 0.50000000 1.0 0.17614276 0.46561645 0.50000000 1.0 0.19816061 0.46131850 0.50000000 1.0 0.22017846 0.45702056 0.50000000 1.0 0.24219630 0.45272262 0.50000000 1.0 0.26421415 0.44842467 0.50000000 1.0 0.28623199 0.44412673 0.50000000 1.0 0.30824984 0.43982878 0.50000000 1.0 0.33026768 0.43553084 0.50000000 1.0 0.35228553 0.43123290 0.50000000 1.0 0.37430337 0.42693495 0.50000000 1.0 0.39632122 0.42263701 0.50000000 1.0 0.41833906 0.41833906 0.50000000 1.0 0.41833906 0.41833906 0.50000000 1.0 0.40439443 0.40439443 0.50000000 1.0 0.39044979 0.39044979 0.50000000 1.0 0.37650516 0.37650516 0.50000000 1.0 0.36256052 0.36256052 0.50000000 1.0 0.34861589 0.34861589 0.50000000 1.0 0.33467125 0.33467125 0.50000000 1.0 0.32072662 0.32072662 0.50000000 1.0 0.30678198 0.30678198 0.50000000 1.0 0.29283735 0.29283735 0.50000000 1.0 0.27889271 0.27889271 0.50000000 1.0 0.26494807 0.26494807 0.50000000 1.0 0.25100344 0.25100344 0.50000000 1.0 0.23705880 0.23705880 0.50000000 1.0 0.22311417 0.22311417 0.50000000 1.0 0.20916953 0.20916953 0.50000000 1.0 0.19522490 0.19522490 0.50000000 1.0 0.18128026 0.18128026 0.50000000 1.0 0.16733563 0.16733563 0.50000000 1.0 0.15339099 0.15339099 0.50000000 1.0 0.13944635 0.13944635 0.50000000 1.0 0.12550172 0.12550172 0.50000000 1.0 0.11155708 0.11155708 0.50000000 1.0 0.09761245 0.09761245 0.50000000 1.0 0.08366781 0.08366781 0.50000000 1.0 0.06972318 0.06972318 0.50000000 1.0 0.05577854 0.05577854 0.50000000 1.0 0.04183391 0.04183391 0.50000000 1.0 0.02788927 0.02788927 0.50000000 1.0 0.01394464 0.01394464 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48333333 1.0 -0.00000000 -0.00000000 0.46666667 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.43333333 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.38333333 1.0 -0.00000000 -0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.31666667 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.28333333 1.0 -0.00000000 0.00000000 0.26666667 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.23333333 1.0 -0.00000000 0.00000000 0.21666667 1.0 -0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.18333333 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.11666667 1.0 -0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.01724138 0.00000000 1.0 -0.03448276 0.03448276 0.00000000 1.0 -0.05172414 0.05172414 0.00000000 1.0 -0.06896552 0.06896552 0.00000000 1.0 -0.08620690 0.08620690 0.00000000 1.0 -0.10344828 0.10344828 0.00000000 1.0 -0.12068966 0.12068966 0.00000000 1.0 -0.13793103 0.13793103 0.00000000 1.0 -0.15517241 0.15517241 0.00000000 1.0 -0.17241379 0.17241379 0.00000000 1.0 -0.18965517 0.18965517 0.00000000 1.0 -0.20689655 0.20689655 0.00000000 1.0 -0.22413793 0.22413793 0.00000000 1.0 -0.24137931 0.24137931 0.00000000 1.0 -0.25862069 0.25862069 0.00000000 1.0 -0.27586207 0.27586207 0.00000000 1.0 -0.29310345 0.29310345 0.00000000 1.0 -0.31034483 0.31034483 0.00000000 1.0 -0.32758621 0.32758621 0.00000000 1.0 -0.34482759 0.34482759 0.00000000 1.0 -0.36206897 0.36206897 0.00000000 1.0 -0.37931034 0.37931034 0.00000000 1.0 -0.39655172 0.39655172 0.00000000 1.0 -0.41379310 0.41379310 0.00000000 1.0 -0.43103448 0.43103448 0.00000000 1.0 -0.44827586 0.44827586 0.00000000 1.0 -0.46551724 0.46551724 0.00000000 1.0 -0.48275862 0.48275862 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48638984 0.51361016 0.00000000 1.0 -0.47277969 0.52722031 0.00000000 1.0 -0.45916953 0.54083047 0.00000000 1.0 -0.44555938 0.55444062 0.00000000 1.0 -0.43194922 0.56805078 0.00000000 1.0 -0.41833906 0.58166094 0.00000000 1.0 -0.41833906 0.58166094 0.00000000 1.0 -0.41833906 0.58166094 0.01666667 1.0 -0.41833906 0.58166094 0.03333333 1.0 -0.41833906 0.58166094 0.05000000 1.0 -0.41833906 0.58166094 0.06666667 1.0 -0.41833906 0.58166094 0.08333333 1.0 -0.41833906 0.58166094 0.10000000 1.0 -0.41833906 0.58166094 0.11666667 1.0 -0.41833906 0.58166094 0.13333333 1.0 -0.41833906 0.58166094 0.15000000 1.0 -0.41833906 0.58166094 0.16666667 1.0 -0.41833906 0.58166094 0.18333333 1.0 -0.41833906 0.58166094 0.20000000 1.0 -0.41833906 0.58166094 0.21666667 1.0 -0.41833906 0.58166094 0.23333333 1.0 -0.41833906 0.58166094 0.25000000 1.0 -0.41833906 0.58166094 0.26666667 1.0 -0.41833906 0.58166094 0.28333333 1.0 -0.41833906 0.58166094 0.30000000 1.0 -0.41833906 0.58166094 0.31666667 1.0 -0.41833906 0.58166094 0.33333333 1.0 -0.41833906 0.58166094 0.35000000 1.0 -0.41833906 0.58166094 0.36666667 1.0 -0.41833906 0.58166094 0.38333333 1.0 -0.41833906 0.58166094 0.40000000 1.0 -0.41833906 0.58166094 0.41666667 1.0 -0.41833906 0.58166094 0.43333333 1.0 -0.41833906 0.58166094 0.45000000 1.0 -0.41833906 0.58166094 0.46666667 1.0 -0.41833906 0.58166094 0.48333333 1.0 -0.41833906 0.58166094 0.50000000 1.0 -0.41833906 0.58166094 0.50000000 1.0 -0.43194922 0.56805078 0.50000000 1.0 -0.44555938 0.55444062 0.50000000 1.0 -0.45916953 0.54083047 0.50000000 1.0 -0.47277969 0.52722031 0.50000000 1.0 -0.48638984 0.51361016 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48333333 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38333333 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31666667 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28333333 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.21666667 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18333333 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.11666667 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.01666667 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0