! Pwscf input file created with ciftopw.py ! Compound: NbFeGe &control calculation = 'bands' prefix = 'NbFeGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9734687434810336 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6149520914750204 celldm(5) = -0.5266081061510033 celldm(6) = 0.1415601976260236 nat = 18 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-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 275 0.00000000 0.00000000 0.00000000 1.0 -0.01013106 0.01013106 0.01013106 1.0 -0.02026212 0.02026212 0.02026212 1.0 -0.03039317 0.03039317 0.03039317 1.0 -0.04052423 0.04052423 0.04052423 1.0 -0.05065529 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