! Pwscf input file created with ciftopw.py ! Compound: FeB &control calculation = 'bands' prefix = 'FeB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4170545218999990 celldm(2) = 1.0000000000000000 celldm(3) = 0.5507042253521127 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.13043478 0.00000000 1.0 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