! Pwscf input file created with ciftopw.py ! Compound: Cs4FeO3 &control calculation = 'bands' prefix = 'Cs4FeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3512920574827998 celldm(2) = 1.0085347902394837 celldm(3) = 1.4067542320104174 celldm(4) = 0.1610009551368390 celldm(5) = 0.3202327301884069 celldm(6) = 0.4377278710757799 nat = 16 ntyp = 3 ecutwfc = 80.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 188 0.50000000 0.00000000 -0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.42307692 0.00000000 -0.00000000 1.0 0.40384615 0.00000000 -0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.36538462 0.00000000 -0.00000000 1.0 0.34615385 0.00000000 -0.00000000 1.0 0.32692308 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.28846154 0.00000000 -0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.23076923 0.00000000 -0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.17307692 -0.00000000 -0.00000000 1.0 0.15384615 -0.00000000 0.00000000 1.0 0.13461538 0.00000000 0.00000000 1.0 0.11538462 0.00000000 -0.00000000 1.0 0.09615385 0.00000000 -0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.01923077 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 1.0 0.00000000 0.14000000 0.00000000 1.0 0.00000000 0.16000000 0.00000000 1.0 0.00000000 0.18000000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.22000000 0.00000000 1.0 0.00000000 0.24000000 0.00000000 1.0 0.00000000 0.26000000 0.00000000 1.0 0.00000000 0.28000000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.32000000 0.00000000 1.0 0.00000000 0.34000000 0.00000000 1.0 0.00000000 0.36000000 0.00000000 1.0 0.00000000 0.38000000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.42000000 0.00000000 1.0 0.00000000 0.44000000 0.00000000 1.0 0.00000000 0.46000000 0.00000000 1.0 0.00000000 0.48000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48214286 0.48214286 -0.00000000 1.0 0.46428571 0.46428571 -0.00000000 1.0 0.44642857 0.44642857 -0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.41071429 0.41071429 -0.00000000 1.0 0.39285714 0.39285714 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.33928571 0.33928571 -0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.30357143 0.30357143 -0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.26785714 0.26785714 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.23214286 0.23214286 -0.00000000 1.0 0.21428571 0.21428571 -0.00000000 1.0 0.19642857 0.19642857 -0.00000000 1.0 0.17857143 0.17857143 -0.00000000 1.0 0.16071429 0.16071429 0.00000000 1.0 0.14285714 0.14285714 -0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.08928571 0.08928571 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.03571429 0.03571429 -0.00000000 1.0 0.01785714 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 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48148148 0.00000000 0.48148148 1.0 0.46296296 0.00000000 0.46296296 1.0 0.44444444 0.00000000 0.44444444 1.0 0.42592593 0.00000000 0.42592593 1.0 0.40740741 0.00000000 0.40740741 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37037037 0.00000000 0.37037037 1.0 0.35185185 0.00000000 0.35185185 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31481481 0.00000000 0.31481481 1.0 0.29629630 0.00000000 0.29629630 1.0 0.27777778 0.00000000 0.27777778 1.0 0.25925926 0.00000000 0.25925926 1.0 0.24074074 0.00000000 0.24074074 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20370370 0.00000000 0.20370370 1.0 0.18518519 0.00000000 0.18518519 1.0 0.16666667 0.00000000 0.16666667 1.0 0.14814815 0.00000000 0.14814815 1.0 0.12962963 0.00000000 0.12962963 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09259259 -0.00000000 0.09259259 1.0 0.07407407 0.00000000 0.07407407 1.0 0.05555556 0.00000000 0.05555556 1.0 0.03703704 0.00000000 0.03703704 1.0 0.01851852 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01666667 0.01666667 1.0 0.00000000 0.03333333 0.03333333 1.0 0.00000000 0.05000000 0.05000000 1.0 0.00000000 0.06666667 0.06666667 1.0 0.00000000 0.08333333 0.08333333 1.0 0.00000000 0.10000000 0.10000000 1.0 0.00000000 0.11666667 0.11666667 1.0 0.00000000 0.13333333 0.13333333 1.0 0.00000000 0.15000000 0.15000000 1.0 0.00000000 0.16666667 0.16666667 1.0 0.00000000 0.18333333 0.18333333 1.0 0.00000000 0.20000000 0.20000000 1.0 0.00000000 0.21666667 0.21666667 1.0 0.00000000 0.23333333 0.23333333 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26666667 0.26666667 1.0 0.00000000 0.28333333 0.28333333 1.0 0.00000000 0.30000000 0.30000000 1.0 0.00000000 0.31666667 0.31666667 1.0 0.00000000 0.33333333 0.33333333 1.0 0.00000000 0.35000000 0.35000000 1.0 0.00000000 0.36666667 0.36666667 1.0 0.00000000 0.38333333 0.38333333 1.0 0.00000000 0.40000000 0.40000000 1.0 0.00000000 0.41666667 0.41666667 1.0 0.00000000 0.43333333 0.43333333 1.0 0.00000000 0.45000000 0.45000000 1.0 0.00000000 0.46666667 0.46666667 1.0 0.00000000 0.48333333 0.48333333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48214286 0.48214286 0.48214286 1.0 0.46428571 0.46428571 0.46428571 1.0 0.44642857 0.44642857 0.44642857 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41071429 0.41071429 0.41071429 1.0 0.39285714 0.39285714 0.39285714 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35714286 0.35714286 0.35714286 1.0 0.33928571 0.33928571 0.33928571 1.0 0.32142857 0.32142857 0.32142857 1.0 0.30357143 0.30357143 0.30357143 1.0 0.28571429 0.28571429 0.28571429 1.0 0.26785714 0.26785714 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23214286 0.23214286 0.23214286 1.0 0.21428571 0.21428571 0.21428571 1.0 0.19642857 0.19642857 0.19642857 1.0 0.17857143 0.17857143 0.17857143 1.0 0.16071429 0.16071429 0.16071429 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10714286 0.10714286 0.10714286 1.0 0.08928571 0.08928571 0.08928571 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05357143 0.05357143 0.05357143 1.0 0.03571429 0.03571429 0.03571429 1.0 0.01785714 0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0