! Pwscf input file created with pymatgen.py ! Compound: FeSb2 &control calculation = 'bands' prefix = 'FeSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0263361789210004 celldm(2) = 1.8247099404201943 celldm(3) = 2.0445280652242079 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 242.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 420 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.03000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 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