! Pwscf input file created with pymatgen.py ! Compound: Fe2B &control calculation = 'bands' prefix = 'Fe2B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9198325455116647 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2569680591737599 celldm(5) = -0.2569680591737599 celldm(6) = -0.4860638816524803 nat = 6 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-08 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 393 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.03409091 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.05681818 1.0 0.00000000 0.00000000 0.06818182 1.0 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