! Pwscf input file created with ciftopw.py ! Compound: NaFeF3 &control calculation = 'bands' prefix = 'NaFeF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3619345154836999 celldm(2) = 1.0317691900862618 celldm(3) = 1.4362518921087666 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 67.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.00000000 1.0 0.03448276 -0.00000000 0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.06896552 -0.00000000 0.00000000 1.0 0.08620690 -0.00000000 0.00000000 1.0 0.10344828 -0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 -0.00000000 0.00000000 1.0 0.15517241 -0.00000000 0.00000000 1.0 0.17241379 -0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 -0.00000000 0.00000000 1.0 0.22413793 -0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 -0.00000000 0.00000000 1.0 0.27586207 -0.00000000 0.00000000 1.0 0.29310345 -0.00000000 0.00000000 1.0 0.31034483 -0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 -0.00000000 0.00000000 1.0 0.36206897 -0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 -0.00000000 0.00000000 1.0 0.41379310 -0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 -0.00000000 0.00000000 1.0 0.46551724 -0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.01785714 0.00000000 1.0 0.50000000 0.03571429 0.00000000 1.0 0.50000000 0.05357143 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.08928571 0.00000000 1.0 0.50000000 0.10714286 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.16071429 0.00000000 1.0 0.50000000 0.17857143 0.00000000 1.0 0.50000000 0.19642857 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.23214286 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26785714 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.30357143 0.00000000 1.0 0.50000000 0.32142857 0.00000000 1.0 0.50000000 0.33928571 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.39285714 0.00000000 1.0 0.50000000 0.41071429 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.44642857 0.00000000 1.0 0.50000000 0.46428571 0.00000000 1.0 0.50000000 0.48214286 0.00000000 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 0.48214286 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.44642857 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.41071429 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.33928571 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.30357143 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.26785714 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23214286 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.19642857 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.16071429 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.08928571 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.01785714 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02500000 1.0 0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 -0.00000000 0.07500000 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.15000000 1.0 -0.00000000 -0.00000000 0.17500000 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.27500000 1.0 -0.00000000 -0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.32500000 1.0 -0.00000000 -0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 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 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01785714 0.50000000 1.0 0.50000000 0.03571429 0.50000000 1.0 0.50000000 0.05357143 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.08928571 0.50000000 1.0 0.50000000 0.10714286 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.16071429 0.50000000 1.0 0.50000000 0.17857143 0.50000000 1.0 0.50000000 0.19642857 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.23214286 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26785714 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.30357143 0.50000000 1.0 0.50000000 0.32142857 0.50000000 1.0 0.50000000 0.33928571 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.39285714 0.50000000 1.0 0.50000000 0.41071429 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.44642857 0.50000000 1.0 0.50000000 0.46428571 0.50000000 1.0 0.50000000 0.48214286 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48214286 0.50000000 1.0 0.00000000 0.46428571 0.50000000 1.0 0.00000000 0.44642857 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.41071429 0.50000000 1.0 0.00000000 0.39285714 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.33928571 0.50000000 1.0 0.00000000 0.32142857 0.50000000 1.0 0.00000000 0.30357143 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.26785714 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23214286 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.19642857 0.50000000 1.0 0.00000000 0.17857143 0.50000000 1.0 0.00000000 0.16071429 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.10714286 0.50000000 1.0 0.00000000 0.08928571 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.05357143 0.50000000 1.0 0.00000000 0.03571429 0.50000000 1.0 0.00000000 0.01785714 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02500000 1.0 0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.07500000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.15000000 1.0 -0.00000000 0.50000000 0.17500000 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.22500000 1.0 0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27500000 1.0 -0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32500000 1.0 -0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.42500000 1.0 0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.47500000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47500000 1.0 0.50000000 -0.00000000 0.45000000 1.0 0.50000000 -0.00000000 0.42500000 1.0 0.50000000 -0.00000000 0.40000000 1.0 0.50000000 -0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 -0.00000000 0.30000000 1.0 0.50000000 -0.00000000 0.27500000 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22500000 1.0 0.50000000 -0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 -0.00000000 0.15000000 1.0 0.50000000 -0.00000000 0.12500000 1.0 0.50000000 -0.00000000 0.10000000 1.0 0.50000000 -0.00000000 0.07500000 1.0 0.50000000 -0.00000000 0.05000000 1.0 0.50000000 -0.00000000 0.02500000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02500000 1.0 0.50000000 0.50000000 0.05000000 1.0 0.50000000 0.50000000 0.07500000 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.15000000 1.0 0.50000000 0.50000000 0.17500000 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.22500000 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27500000 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.32500000 1.0 0.50000000 0.50000000 0.35000000 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.42500000 1.0 0.50000000 0.50000000 0.45000000 1.0 0.50000000 0.50000000 0.47500000 1.0 0.50000000 0.50000000 0.50000000 1.0