! Pwscf input file created with ciftopw.py ! Compound: Ti2(FeGe)3 &control calculation = 'bands' prefix = 'Ti2xFeGex3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8146813810264302 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6161830071688473 celldm(5) = -0.5210334255007194 celldm(6) = 0.1372164326695666 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ge 72.6400 Ge.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 276 0.00000000 0.00000000 0.00000000 1.0 -0.01013262 0.01013262 0.01013262 1.0 -0.02026524 0.02026524 0.02026524 1.0 -0.03039786 0.03039786 0.03039786 1.0 -0.04053047 0.04053047 0.04053047 1.0 -0.05066309 0.05066309 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