! Pwscf input file created with ciftopw.py ! Compound: Sr3Fe2O5 &control calculation = 'bands' prefix = 'Sr3Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.3817079941231007 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9468993157773667 celldm(5) = -0.9328452973351862 celldm(6) = 0.8797446131125527 nat = 10 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 394 0.00000000 0.00000000 0.00000000 1.0 -0.00558831 0.00558831 0.00558831 1.0 -0.01117662 0.01117662 0.01117662 1.0 -0.01676493 0.01676493 0.01676493 1.0 -0.02235324 0.02235324 0.02235324 1.0 -0.02794155 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