! Pwscf input file created with ciftopw.py ! Compound: RbFe2S3 &control calculation = 'bands' prefix = 'RbFe2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7384147874382432 celldm(2) = 1.0000000000000002 celldm(3) = 0.7489625382044285 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1957795530554083 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01441853 0.01441853 0.00000000 1.0 0.02883705 0.02883705 0.00000000 1.0 0.04325558 0.04325558 0.00000000 1.0 0.05767411 0.05767411 0.00000000 1.0 0.07209263 0.07209263 0.00000000 1.0 0.08651116 0.08651116 0.00000000 1.0 0.10092969 0.10092969 0.00000000 1.0 0.11534821 0.11534821 0.00000000 1.0 0.12976674 0.12976674 0.00000000 1.0 0.14418527 0.14418527 0.00000000 1.0 0.15860379 0.15860379 0.00000000 1.0 0.17302232 0.17302232 0.00000000 1.0 0.18744085 0.18744085 0.00000000 1.0 0.20185937 0.20185937 0.00000000 1.0 0.21627790 0.21627790 0.00000000 1.0 0.23069643 0.23069643 0.00000000 1.0 0.24511495 0.24511495 0.00000000 1.0 0.25953348 0.25953348 0.00000000 1.0 0.27395201 0.27395201 0.00000000 1.0 0.28837053 0.28837053 0.00000000 1.0 0.30278906 0.30278906 0.00000000 1.0 0.31720759 0.31720759 0.00000000 1.0 0.33162611 0.33162611 0.00000000 1.0 0.34604464 0.34604464 0.00000000 1.0 0.36046317 0.36046317 0.00000000 1.0 0.37488169 0.37488169 0.00000000 1.0 0.38930022 0.38930022 0.00000000 1.0 0.40371875 0.40371875 0.00000000 1.0 0.41813727 0.41813727 0.00000000 1.0 0.41813727 0.41813727 0.00000000 1.0 0.39613005 0.42244584 0.00000000 1.0 0.37412282 0.42675440 0.00000000 1.0 0.35211560 0.43106297 0.00000000 1.0 0.33010837 0.43537153 0.00000000 1.0 0.30810115 0.43968010 0.00000000 1.0 0.28609392 0.44398866 0.00000000 1.0 0.26408670 0.44829722 0.00000000 1.0 0.24207947 0.45260579 0.00000000 1.0 0.22007225 0.45691435 0.00000000 1.0 0.19806502 0.46122292 0.00000000 1.0 0.17605780 0.46553148 0.00000000 1.0 0.15405057 0.46984005 0.00000000 1.0 0.13204335 0.47414861 0.00000000 1.0 0.11003612 0.47845718 0.00000000 1.0 0.08802890 0.48276574 0.00000000 1.0 0.06602167 0.48707431 0.00000000 1.0 0.04401445 0.49138287 0.00000000 1.0 0.02200722 0.49569144 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01724138 1.0 -0.00000000 0.50000000 0.03448276 1.0 -0.00000000 0.50000000 0.05172414 1.0 -0.00000000 0.50000000 0.06896552 1.0 -0.00000000 0.50000000 0.08620690 1.0 -0.00000000 0.50000000 0.10344828 1.0 -0.00000000 0.50000000 0.12068966 1.0 -0.00000000 0.50000000 0.13793103 1.0 -0.00000000 0.50000000 0.15517241 1.0 -0.00000000 0.50000000 0.17241379 1.0 -0.00000000 0.50000000 0.18965517 1.0 -0.00000000 0.50000000 0.20689655 1.0 -0.00000000 0.50000000 0.22413793 1.0 -0.00000000 0.50000000 0.24137931 1.0 -0.00000000 0.50000000 0.25862069 1.0 -0.00000000 0.50000000 0.27586207 1.0 -0.00000000 0.50000000 0.29310345 1.0 -0.00000000 0.50000000 0.31034483 1.0 -0.00000000 0.50000000 0.32758621 1.0 -0.00000000 0.50000000 0.34482759 1.0 -0.00000000 0.50000000 0.36206897 1.0 -0.00000000 0.50000000 0.37931034 1.0 -0.00000000 0.50000000 0.39655172 1.0 -0.00000000 0.50000000 0.41379310 1.0 -0.00000000 0.50000000 0.43103448 1.0 -0.00000000 0.50000000 0.44827586 1.0 -0.00000000 0.50000000 0.46551724 1.0 -0.00000000 0.50000000 0.48275862 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02200722 0.49569144 0.50000000 1.0 0.04401445 0.49138287 0.50000000 1.0 0.06602167 0.48707431 0.50000000 1.0 0.08802890 0.48276574 0.50000000 1.0 0.11003612 0.47845718 0.50000000 1.0 0.13204335 0.47414861 0.50000000 1.0 0.15405057 0.46984005 0.50000000 1.0 0.17605780 0.46553148 0.50000000 1.0 0.19806502 0.46122292 0.50000000 1.0 0.22007225 0.45691435 0.50000000 1.0 0.24207947 0.45260579 0.50000000 1.0 0.26408670 0.44829722 0.50000000 1.0 0.28609392 0.44398866 0.50000000 1.0 0.30810115 0.43968010 0.50000000 1.0 0.33010837 0.43537153 0.50000000 1.0 0.35211560 0.43106297 0.50000000 1.0 0.37412282 0.42675440 0.50000000 1.0 0.39613005 0.42244584 0.50000000 1.0 0.41813727 0.41813727 0.50000000 1.0 0.41813727 0.41813727 0.50000000 1.0 0.40371875 0.40371875 0.50000000 1.0 0.38930022 0.38930022 0.50000000 1.0 0.37488169 0.37488169 0.50000000 1.0 0.36046317 0.36046317 0.50000000 1.0 0.34604464 0.34604464 0.50000000 1.0 0.33162611 0.33162611 0.50000000 1.0 0.31720759 0.31720759 0.50000000 1.0 0.30278906 0.30278906 0.50000000 1.0 0.28837053 0.28837053 0.50000000 1.0 0.27395201 0.27395201 0.50000000 1.0 0.25953348 0.25953348 0.50000000 1.0 0.24511495 0.24511495 0.50000000 1.0 0.23069643 0.23069643 0.50000000 1.0 0.21627790 0.21627790 0.50000000 1.0 0.20185937 0.20185937 0.50000000 1.0 0.18744085 0.18744085 0.50000000 1.0 0.17302232 0.17302232 0.50000000 1.0 0.15860379 0.15860379 0.50000000 1.0 0.14418527 0.14418527 0.50000000 1.0 0.12976674 0.12976674 0.50000000 1.0 0.11534821 0.11534821 0.50000000 1.0 0.10092969 0.10092969 0.50000000 1.0 0.08651116 0.08651116 0.50000000 1.0 0.07209263 0.07209263 0.50000000 1.0 0.05767411 0.05767411 0.50000000 1.0 0.04325558 0.04325558 0.50000000 1.0 0.02883705 0.02883705 0.50000000 1.0 0.01441853 0.01441853 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48275862 1.0 0.00000000 -0.00000000 0.46551724 1.0 0.00000000 -0.00000000 0.44827586 1.0 0.00000000 0.00000000 0.43103448 1.0 0.00000000 -0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.39655172 1.0 0.00000000 -0.00000000 0.37931034 1.0 0.00000000 -0.00000000 0.36206897 1.0 0.00000000 -0.00000000 0.34482759 1.0 0.00000000 -0.00000000 0.32758621 1.0 0.00000000 -0.00000000 0.31034483 1.0 0.00000000 -0.00000000 0.29310345 1.0 0.00000000 -0.00000000 0.27586207 1.0 0.00000000 -0.00000000 0.25862069 1.0 0.00000000 0.00000000 0.24137931 1.0 0.00000000 -0.00000000 0.22413793 1.0 0.00000000 -0.00000000 0.20689655 1.0 0.00000000 -0.00000000 0.18965517 1.0 0.00000000 -0.00000000 0.17241379 1.0 0.00000000 -0.00000000 0.15517241 1.0 0.00000000 -0.00000000 0.13793103 1.0 0.00000000 -0.00000000 0.12068966 1.0 -0.00000000 -0.00000000 0.10344828 1.0 -0.00000000 -0.00000000 0.08620690 1.0 -0.00000000 0.00000000 0.06896552 1.0 0.00000000 -0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.03448276 1.0 -0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01785714 0.01785714 0.00000000 1.0 -0.03571429 0.03571429 0.00000000 1.0 -0.05357143 0.05357143 0.00000000 1.0 -0.07142857 0.07142857 0.00000000 1.0 -0.08928571 0.08928571 0.00000000 1.0 -0.10714286 0.10714286 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14285714 0.14285714 0.00000000 1.0 -0.16071429 0.16071429 0.00000000 1.0 -0.17857143 0.17857143 0.00000000 1.0 -0.19642857 0.19642857 0.00000000 1.0 -0.21428571 0.21428571 0.00000000 1.0 -0.23214286 0.23214286 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26785714 0.26785714 0.00000000 1.0 -0.28571429 0.28571429 0.00000000 1.0 -0.30357143 0.30357143 0.00000000 1.0 -0.32142857 0.32142857 0.00000000 1.0 -0.33928571 0.33928571 0.00000000 1.0 -0.35714286 0.35714286 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39285714 0.39285714 0.00000000 1.0 -0.41071429 0.41071429 0.00000000 1.0 -0.42857143 0.42857143 0.00000000 1.0 -0.44642857 0.44642857 0.00000000 1.0 -0.46428571 0.46428571 0.00000000 1.0 -0.48214286 0.48214286 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48635621 0.51364379 0.00000000 1.0 -0.47271242 0.52728758 0.00000000 1.0 -0.45906864 0.54093136 0.00000000 1.0 -0.44542485 0.55457515 0.00000000 1.0 -0.43178106 0.56821894 0.00000000 1.0 -0.41813727 0.58186273 0.00000000 1.0 -0.41813727 0.58186273 0.00000000 1.0 -0.41813727 0.58186273 0.01724138 1.0 -0.41813727 0.58186273 0.03448276 1.0 -0.41813727 0.58186273 0.05172414 1.0 -0.41813727 0.58186273 0.06896552 1.0 -0.41813727 0.58186273 0.08620690 1.0 -0.41813727 0.58186273 0.10344828 1.0 -0.41813727 0.58186273 0.12068966 1.0 -0.41813727 0.58186273 0.13793103 1.0 -0.41813727 0.58186273 0.15517241 1.0 -0.41813727 0.58186273 0.17241379 1.0 -0.41813727 0.58186273 0.18965517 1.0 -0.41813727 0.58186273 0.20689655 1.0 -0.41813727 0.58186273 0.22413793 1.0 -0.41813727 0.58186273 0.24137931 1.0 -0.41813727 0.58186273 0.25862069 1.0 -0.41813727 0.58186273 0.27586207 1.0 -0.41813727 0.58186273 0.29310345 1.0 -0.41813727 0.58186273 0.31034483 1.0 -0.41813727 0.58186273 0.32758621 1.0 -0.41813727 0.58186273 0.34482759 1.0 -0.41813727 0.58186273 0.36206897 1.0 -0.41813727 0.58186273 0.37931034 1.0 -0.41813727 0.58186273 0.39655172 1.0 -0.41813727 0.58186273 0.41379310 1.0 -0.41813727 0.58186273 0.43103448 1.0 -0.41813727 0.58186273 0.44827586 1.0 -0.41813727 0.58186273 0.46551724 1.0 -0.41813727 0.58186273 0.48275862 1.0 -0.41813727 0.58186273 0.50000000 1.0 -0.41813727 0.58186273 0.50000000 1.0 -0.43178106 0.56821894 0.50000000 1.0 -0.44542485 0.55457515 0.50000000 1.0 -0.45906864 0.54093136 0.50000000 1.0 -0.47271242 0.52728758 0.50000000 1.0 -0.48635621 0.51364379 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48275862 1.0 -0.50000000 0.50000000 0.46551724 1.0 -0.50000000 0.50000000 0.44827586 1.0 -0.50000000 0.50000000 0.43103448 1.0 -0.50000000 0.50000000 0.41379310 1.0 -0.50000000 0.50000000 0.39655172 1.0 -0.50000000 0.50000000 0.37931034 1.0 -0.50000000 0.50000000 0.36206897 1.0 -0.50000000 0.50000000 0.34482759 1.0 -0.50000000 0.50000000 0.32758621 1.0 -0.50000000 0.50000000 0.31034483 1.0 -0.50000000 0.50000000 0.29310345 1.0 -0.50000000 0.50000000 0.27586207 1.0 -0.50000000 0.50000000 0.25862069 1.0 -0.50000000 0.50000000 0.24137931 1.0 -0.50000000 0.50000000 0.22413793 1.0 -0.50000000 0.50000000 0.20689655 1.0 -0.50000000 0.50000000 0.18965517 1.0 -0.50000000 0.50000000 0.17241379 1.0 -0.50000000 0.50000000 0.15517241 1.0 -0.50000000 0.50000000 0.13793103 1.0 -0.50000000 0.50000000 0.12068966 1.0 -0.50000000 0.50000000 0.10344828 1.0 -0.50000000 0.50000000 0.08620690 1.0 -0.50000000 0.50000000 0.06896552 1.0 -0.50000000 0.50000000 0.05172414 1.0 -0.50000000 0.50000000 0.03448276 1.0 -0.50000000 0.50000000 0.01724138 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01785714 0.01785714 0.50000000 1.0 -0.03571429 0.03571429 0.50000000 1.0 -0.05357143 0.05357143 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08928571 0.08928571 0.50000000 1.0 -0.10714286 0.10714286 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.16071429 0.16071429 0.50000000 1.0 -0.17857143 0.17857143 0.50000000 1.0 -0.19642857 0.19642857 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.23214286 0.23214286 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26785714 0.26785714 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.30357143 0.30357143 0.50000000 1.0 -0.32142857 0.32142857 0.50000000 1.0 -0.33928571 0.33928571 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39285714 0.39285714 0.50000000 1.0 -0.41071429 0.41071429 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44642857 0.44642857 0.50000000 1.0 -0.46428571 0.46428571 0.50000000 1.0 -0.48214286 0.48214286 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0