! Pwscf input file created with ciftopw.py ! Compound: Fe3O4 &control calculation = 'bands' prefix = 'Fe3O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1378092953867398 celldm(2) = 1.0000000000000002 celldm(3) = 1.9106525260037261 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8387556293341818 nat = 14 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 420 0.00000000 0.00000000 0.00000000 1.0 0.00431624 0.00431624 0.00000000 1.0 0.00863248 0.00863248 0.00000000 1.0 0.01294872 0.01294872 0.00000000 1.0 0.01726495 0.01726495 0.00000000 1.0 0.02158119 0.02158119 0.00000000 1.0 0.02589743 0.02589743 0.00000000 1.0 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