! Pwscf input file created with ciftopw.py ! Compound: Fe4O5 &control calculation = 'bands' prefix = 'Fe4O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5534740769730888 celldm(2) = 1.0000000000000000 celldm(3) = 2.4550779010962369 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8384467189258575 nat = 18 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 384 0.00000000 0.00000000 0.00000000 1.0 0.00453281 0.00453281 0.00000000 1.0 0.00906562 0.00906562 0.00000000 1.0 0.01359844 0.01359844 0.00000000 1.0 0.01813125 0.01813125 0.00000000 1.0 0.02266406 0.02266406 0.00000000 1.0 0.02719687 0.02719687 0.00000000 1.0 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