! Pwscf input file created with ciftopw.py ! Compound: Ti2FeO5 &control calculation = 'bands' prefix = 'Ti2FeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9270383749330886 celldm(2) = 1.0000000000000002 celldm(3) = 1.9213186941171221 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7443890574335437 nat = 16 ntyp = 3 ecutwfc = 80.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 346 0.00000000 0.00000000 0.00000000 1.0 0.00597153 0.00597153 0.00000000 1.0 0.01194305 0.01194305 0.00000000 1.0 0.01791458 0.01791458 0.00000000 1.0 0.02388611 0.02388611 0.00000000 1.0 0.02985764 0.02985764 0.00000000 1.0 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