! Pwscf input file created with ciftopw.py ! Compound: Fe4As2O11 &control calculation = 'bands' prefix = 'Fe4As2O11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5166600806039998 celldm(2) = 1.2829626687847493 celldm(3) = 1.3093725178713269 celldm(4) = -0.3232568471344365 celldm(5) = -0.2791587046551122 celldm(6) = -0.1452196700772404 nat = 17 ntyp = 3 ecutwfc = 47.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 -0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 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