! Pwscf input file created with ciftopw.py ! Compound: Fe3Se4 &control calculation = 'bands' prefix = 'Fe3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4608142541234699 celldm(2) = 1.0000000000000000 celldm(3) = 0.9414648754458318 celldm(4) = 0.4437591714526950 celldm(5) = 0.4437591714526950 celldm(6) = 0.8558128077253301 nat = 7 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 367 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 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