! 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) = 7.9028517089610322 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2569814220225712 celldm(5) = -0.2569814220225712 celldm(6) = -0.4860371559548567 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 395 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 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