! Pwscf input file created with ciftopw.py ! Compound: Ti3FeO7 &control calculation = 'bands' prefix = 'Ti3FeO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2789836781998591 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8946501894030916 celldm(5) = -0.4955134650476813 celldm(6) = 0.3901636544507731 nat = 11 ntyp = 3 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 431 0.00000000 0.00000000 0.00000000 1.0 -0.00433783 0.00433783 0.00433783 1.0 -0.00867566 0.00867566 0.00867566 1.0 -0.01301350 0.01301350 0.01301350 1.0 -0.01735133 0.01735133 0.01735133 1.0 -0.02168916 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