! Pwscf input file created with ciftopw.py ! Compound: Fe2O3 &control calculation = 'bands' prefix = 'Fe2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5151557367218977 celldm(2) = 1.0000000000000002 celldm(3) = 1.4156596140508966 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8251051939723140 nat = 10 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 464 0.00000000 0.00000000 0.00000000 1.0 0.00421472 0.00421472 0.00000000 1.0 0.00842944 0.00842944 0.00000000 1.0 0.01264416 0.01264416 0.00000000 1.0 0.01685888 0.01685888 0.00000000 1.0 0.02107360 0.02107360 0.00000000 1.0 0.02528832 0.02528832 0.00000000 1.0 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